Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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 02-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.16902 0.46263 0.00221 C 0.16905 1.92248 0.00226 C 1.31466 2.60609 0.58876 C 2.36584 1.91646 1.09397 C 2.36581 0.46848 1.09392 C 1.3146 -0.22107 0.58867 C -0.97222 -0.2206 -0.34337 C -0.97215 2.60579 -0.34329 H 1.29695 3.69584 0.58863 H 3.2326 2.42427 1.5158 H 3.23254 -0.03939 1.51573 H 1.29683 -1.31082 0.58848 H -1.66457 0.10038 -1.11589 H -1.66456 2.28488 -1.11578 S -2.29775 1.1925 1.01797 O -3.61273 1.19253 0.46708 O -1.90878 1.19247 2.38775 H -1.08865 -1.27297 -0.11092 H -1.08855 3.65814 -0.11075 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 0.169025 0.462633 0.002213 2 6 0 0.169052 1.922475 0.002258 3 6 0 1.314664 2.606091 0.588759 4 6 0 2.365838 1.916463 1.093966 5 6 0 2.365806 0.468480 1.093922 6 6 0 1.314601 -0.221070 0.588672 7 6 0 -0.972223 -0.220601 -0.343367 8 6 0 -0.972150 2.605787 -0.343286 9 1 0 1.296948 3.695838 0.588633 10 1 0 3.232598 2.424266 1.515803 11 1 0 3.232543 -0.039388 1.515730 12 1 0 1.296835 -1.310817 0.588484 13 1 0 -1.664569 0.100376 -1.115891 14 1 0 -1.664559 2.284880 -1.115778 15 16 0 -2.297751 1.192500 1.017975 16 8 0 -3.612732 1.192527 0.467079 17 8 0 -1.908778 1.192472 2.387749 18 1 0 -1.088654 -1.272969 -0.110920 19 1 0 -1.088548 3.658137 -0.110753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500187 1.457306 0.000000 4 C 2.851584 2.453106 1.354912 0.000000 5 C 2.453102 2.851589 2.435050 1.447983 0.000000 6 C 1.457302 2.500190 2.827161 2.435050 1.354913 7 C 1.374293 2.452497 3.753518 4.216114 3.699063 8 C 2.452501 1.374285 2.469459 3.699057 4.216112 9 H 3.474149 2.181926 1.089891 2.136367 3.437094 10 H 3.940106 3.453683 2.137976 1.089533 2.180461 11 H 3.453679 3.940112 3.396483 2.180462 1.089534 12 H 2.181924 3.474152 3.916949 3.437094 2.136367 13 H 2.177947 2.816464 4.249737 4.942249 4.611149 14 H 2.816473 2.177951 3.447375 4.611160 4.942259 15 S 2.765766 2.765802 3.902821 4.720059 4.720036 16 O 3.879501 3.879533 5.127592 6.054781 6.054758 17 O 3.246646 3.246667 3.952880 4.524420 4.524403 18 H 2.146362 3.435913 4.616557 4.853632 4.051862 19 H 3.435913 2.146358 2.715059 4.051859 4.853629 6 7 8 9 10 6 C 0.000000 7 C 2.469466 0.000000 8 C 3.753518 2.826388 0.000000 9 H 3.916948 4.621283 2.684304 0.000000 10 H 3.396482 5.303994 4.600985 2.494650 0.000000 11 H 2.137977 4.600993 5.303992 4.307894 2.463654 12 H 1.089892 2.684314 4.621285 5.006655 4.307893 13 H 3.447364 1.085893 2.711724 4.960175 6.025655 14 H 4.249745 2.711712 1.085889 3.696802 5.561186 15 S 3.902764 2.367938 2.368043 4.401465 5.687692 16 O 5.127539 3.102586 3.102687 5.512377 7.033886 17 O 3.952841 3.214484 3.214542 4.447509 5.358298 18 H 2.715061 1.084005 3.887456 5.556034 5.915149 19 H 4.616554 3.887448 1.084002 2.486193 4.779166 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561175 3.696792 0.000000 14 H 6.025667 4.960181 2.184504 0.000000 15 S 5.687659 4.401376 2.479322 2.479340 0.000000 16 O 7.033852 5.512288 2.737504 2.737526 1.425714 17 O 5.358272 4.447445 3.678016 3.678002 1.423931 18 H 4.779169 2.486193 1.796586 3.741617 2.968982 19 H 5.915147 5.556032 3.741626 1.796580 2.969102 16 17 18 19 16 O 0.000000 17 O 2.567573 0.000000 18 H 3.575433 3.604768 0.000000 19 H 3.575560 3.604829 4.931106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052951 0.7011307 0.6546463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7126592824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173806429E-02 A.U. after 22 cycles NFock= 21 Conv=0.25D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.92D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948804 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412633 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412636 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824298 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659583 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643912 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051196 2 C 0.051211 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172167 7 C -0.412633 8 C -0.412636 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175704 14 H 0.175702 15 S 1.340417 16 O -0.672880 17 O -0.643912 18 H 0.165885 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051196 2 C 0.051211 3 C -0.016684 4 C 0.024714 5 C 0.024713 6 C -0.016682 7 C -0.071045 8 C -0.071049 15 S 1.340417 16 O -0.672880 17 O -0.643912 APT charges: 1 1 C 0.051196 2 C 0.051211 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172167 7 C -0.412633 8 C -0.412636 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175704 14 H 0.175702 15 S 1.340417 16 O -0.672880 17 O -0.643912 18 H 0.165885 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051196 2 C 0.051211 3 C -0.016684 4 C 0.024714 5 C 0.024713 6 C -0.016682 7 C -0.071045 8 C -0.071049 15 S 1.340417 16 O -0.672880 17 O -0.643912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9529 Tot= 3.7678 N-N= 3.377126592824D+02 E-N=-6.035241956027D+02 KE=-3.434127648147D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 -0.001 83.336 27.279 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004947 -0.000003318 -0.000002519 2 6 -0.000000043 0.000002383 -0.000001280 3 6 0.000001188 -0.000000265 0.000000556 4 6 -0.000000884 0.000001113 -0.000000313 5 6 -0.000000405 -0.000001228 0.000000044 6 6 0.000001604 -0.000000508 0.000001189 7 6 0.000006441 0.000000429 -0.000001775 8 6 0.000000132 -0.000001527 0.000000408 9 1 -0.000000033 0.000000133 -0.000000032 10 1 0.000000217 0.000000192 0.000000066 11 1 -0.000000102 0.000000048 -0.000000166 12 1 0.000000012 0.000000220 -0.000000206 13 1 -0.000000196 -0.000000601 0.000000596 14 1 0.000000637 0.000000418 -0.000000393 15 16 -0.000002375 0.000002407 0.000000167 16 8 -0.000001465 -0.000000274 0.000000120 17 8 0.000000145 -0.000000780 0.000002241 18 1 -0.000000354 0.000000484 0.000000967 19 1 0.000000428 0.000000672 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006441 RMS 0.000001507 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701707 -0.727088 -0.663512 2 6 0 0.701733 0.727155 -0.663467 3 6 0 1.843994 1.412892 -0.080225 4 6 0 2.896776 0.722757 0.426048 5 6 0 2.896744 -0.722854 0.426004 6 6 0 1.843931 -1.412911 -0.080312 7 6 0 -0.453999 -1.404431 -0.998363 8 6 0 -0.453925 1.404576 -0.998284 9 1 0 1.826555 2.502507 -0.080201 10 1 0 3.762689 1.232153 0.847629 11 1 0 3.762634 -1.232315 0.847556 12 1 0 1.826442 -2.502526 -0.080350 13 1 0 -1.125778 -1.095113 -1.794497 14 1 0 -1.125768 1.095327 -1.794385 15 16 0 -1.758964 -0.000020 0.341451 16 8 0 -3.080187 0.000007 -0.198842 17 8 0 -1.379289 -0.000049 1.716058 18 1 0 -0.572320 -2.455156 -0.758632 19 1 0 -0.572215 2.455282 -0.758465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454244 0.000000 3 C 2.494907 1.454361 0.000000 4 C 2.847371 2.450566 1.356816 0.000000 5 C 2.450561 2.847375 2.434330 1.445611 0.000000 6 C 1.454356 2.494909 2.825803 2.434330 1.356816 7 C 1.380787 2.447761 3.749807 4.216819 3.704166 8 C 2.447764 1.380778 2.474537 3.704159 4.216816 9 H 3.469268 2.181122 1.089754 2.137562 3.435768 10 H 3.935960 3.450780 2.138918 1.089505 2.179376 11 H 3.450776 3.935966 3.396922 2.179377 1.089505 12 H 2.181120 3.469271 3.915457 3.435768 2.137562 13 H 2.180429 2.817745 4.248336 4.941296 4.609759 14 H 2.817754 2.180433 3.443643 4.609772 4.941307 15 S 2.755627 2.755663 3.892998 4.712269 4.712246 16 O 3.879086 3.879116 5.124243 6.052846 6.052823 17 O 3.243683 3.243705 3.951276 4.524522 4.524505 18 H 2.149049 3.429195 4.610922 4.851518 4.054459 19 H 3.429195 2.149044 2.717472 4.054456 4.851515 6 7 8 9 10 6 C 0.000000 7 C 2.474544 0.000000 8 C 3.749807 2.809007 0.000000 9 H 3.915457 4.616070 2.692381 0.000000 10 H 3.396921 5.304688 4.606187 2.494651 0.000000 11 H 2.138919 4.606195 5.304686 4.307903 2.464468 12 H 1.089755 2.692391 4.616072 5.005033 4.307902 13 H 3.443631 1.086643 2.708097 4.959632 6.024459 14 H 4.248344 2.708084 1.086640 3.692532 5.558415 15 S 3.892942 2.338890 2.338997 4.392764 5.680063 16 O 5.124190 3.083593 3.083695 5.509328 7.031233 17 O 3.951236 3.193201 3.193262 4.445982 5.358397 18 H 2.717473 1.084202 3.868977 5.549170 5.913428 19 H 4.610919 3.868968 1.084200 2.493265 4.781943 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.558402 3.692521 0.000000 14 H 6.024471 4.959638 2.190441 0.000000 15 S 5.680030 4.392675 2.482423 2.482442 0.000000 16 O 7.031199 5.509239 2.750476 2.750498 1.427426 17 O 5.358372 4.445918 3.686113 3.686100 1.426078 18 H 4.781946 2.493265 1.796955 3.739656 2.940409 19 H 5.913425 5.549167 3.739666 1.796950 2.940526 16 17 18 19 16 O 0.000000 17 O 2.561229 0.000000 18 H 3.553954 3.578106 0.000000 19 H 3.554079 3.578167 4.910439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207514 0.7029843 0.6560993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0035645567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 1.002430 -2.253538 -1.261463 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369927766377E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001043423 0.000969302 0.000636207 2 6 0.001048292 -0.000970340 0.000637344 3 6 -0.000522092 -0.000139772 -0.000492772 4 6 0.000230291 -0.000526336 -0.000003151 5 6 0.000230813 0.000526200 -0.000002772 6 6 -0.000521637 0.000139042 -0.000492167 7 6 -0.003549374 0.002005311 0.002773829 8 6 -0.003555572 -0.002006446 0.002775582 9 1 -0.000018274 -0.000016520 -0.000015574 10 1 -0.000014759 0.000004832 -0.000004414 11 1 -0.000015079 -0.000004590 -0.000004647 12 1 -0.000018224 0.000016872 -0.000015751 13 1 0.000363385 -0.000212903 -0.000127398 14 1 0.000364226 0.000212693 -0.000128436 15 16 0.005027475 0.000002706 -0.005396938 16 8 0.000665586 -0.000000313 0.000507480 17 8 -0.000315724 -0.000000836 -0.001236801 18 1 -0.000221748 0.000203245 0.000295503 19 1 -0.000221006 -0.000202144 0.000294874 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396938 RMS 0.001406569 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 = 0.000004815 at pt 43 Maximum DWI gradient std dev = 0.055003048 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.704674 -0.723772 -0.661265 2 6 0 0.704703 0.723838 -0.661219 3 6 0 1.842527 1.412136 -0.081932 4 6 0 2.897390 0.721139 0.425879 5 6 0 2.897359 -0.721237 0.425836 6 6 0 1.842465 -1.412156 -0.082018 7 6 0 -0.467111 -1.395601 -0.986157 8 6 0 -0.467047 1.395738 -0.986073 9 1 0 1.825577 2.501585 -0.081151 10 1 0 3.762030 1.232601 0.847458 11 1 0 3.761975 -1.232762 0.847384 12 1 0 1.825466 -2.501604 -0.081303 13 1 0 -1.114959 -1.100566 -1.807554 14 1 0 -1.114939 1.100771 -1.807456 15 16 0 -1.751022 -0.000014 0.332924 16 8 0 -3.078188 0.000006 -0.197237 17 8 0 -1.380319 -0.000051 1.712306 18 1 0 -0.584199 -2.445592 -0.741959 19 1 0 -0.584096 2.445715 -0.741799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447609 0.000000 3 C 2.488461 1.450508 0.000000 4 C 2.842121 2.447380 1.359443 0.000000 5 C 2.447378 2.842124 2.433470 1.442376 0.000000 6 C 1.450506 2.488462 2.824292 2.433470 1.359443 7 C 1.389241 2.443512 3.746390 4.218330 3.710545 8 C 2.443512 1.389236 2.480297 3.710543 4.218328 9 H 3.463507 2.180189 1.089582 2.139124 3.433997 10 H 3.930784 3.447056 2.140207 1.089460 2.177821 11 H 3.447054 3.930786 3.397557 2.177821 1.089460 12 H 2.180188 3.463508 3.913778 3.433997 2.139124 13 H 2.183351 2.820231 4.247137 4.940221 4.607670 14 H 2.820231 2.183354 3.438167 4.607678 4.940227 15 S 2.746394 2.746428 3.883281 4.704938 4.704916 16 O 3.879333 3.879366 5.120630 6.051103 6.051080 17 O 3.241111 3.241134 3.949721 4.524798 4.524780 18 H 2.152294 3.422436 4.605073 4.849072 4.056894 19 H 3.422435 2.152291 2.718862 4.056893 4.849070 6 7 8 9 10 6 C 0.000000 7 C 2.480299 0.000000 8 C 3.746388 2.791339 0.000000 9 H 3.913778 4.611237 2.701463 0.000000 10 H 3.397557 5.306149 4.612324 2.494492 0.000000 11 H 2.140208 4.612327 5.306147 4.307803 2.465363 12 H 1.089582 2.701465 4.611236 5.003190 4.307803 13 H 3.438157 1.086944 2.706687 4.960112 6.023104 14 H 4.247137 2.706674 1.086941 3.686331 5.554347 15 S 3.883229 2.309992 2.310080 4.384235 5.672550 16 O 5.120577 3.063958 3.064048 5.506204 7.028461 17 O 3.949680 3.172256 3.172308 4.444371 5.358278 18 H 2.718862 1.084354 3.850861 5.542404 5.911434 19 H 4.605071 3.850857 1.084353 2.499220 4.783952 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554337 3.686320 0.000000 14 H 6.023109 4.960110 2.201337 0.000000 15 S 5.672519 4.384154 2.489465 2.489489 0.000000 16 O 7.028427 5.506117 2.767426 2.767461 1.429140 17 O 5.358251 4.444306 3.697426 3.697426 1.428326 18 H 4.783952 2.499218 1.796189 3.740810 2.915081 19 H 5.911432 5.542401 3.740823 1.796188 2.915190 16 17 18 19 16 O 0.000000 17 O 2.555213 0.000000 18 H 3.535202 3.554981 0.000000 19 H 3.535327 3.555049 4.891306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360206 0.7046904 0.6575101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2778126116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263408818824E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002110298 0.001977379 0.001448739 2 6 0.002110234 -0.001977932 0.001448807 3 6 -0.001057806 -0.000385845 -0.001121002 4 6 0.000484906 -0.001130536 -0.000036280 5 6 0.000485126 0.001130569 -0.000036156 6 6 -0.001057579 0.000385857 -0.001121005 7 6 -0.008004039 0.004965885 0.006707249 8 6 -0.008005346 -0.004967344 0.006707088 9 1 -0.000045970 -0.000042735 -0.000039235 10 1 -0.000036021 0.000017608 -0.000004022 11 1 -0.000036018 -0.000017595 -0.000004013 12 1 -0.000045935 0.000042732 -0.000039241 13 1 0.000714212 -0.000393069 -0.000448029 14 1 0.000714470 0.000393016 -0.000447931 15 16 0.011923094 0.000002907 -0.012776506 16 8 0.001570431 -0.000000152 0.001178121 17 8 -0.000750182 -0.000000610 -0.002869715 18 1 -0.000536838 0.000453849 0.000726542 19 1 -0.000537037 -0.000453984 0.000726590 ------------------------------------------------------------------- Cartesian Forces: Max 0.012776506 RMS 0.003293541 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 = 0.000005567 at pt 69 Maximum DWI gradient std dev = 0.025431384 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 0.708079 -0.720412 -0.658772 2 6 0 0.708107 0.720477 -0.658726 3 6 0 1.840882 1.411404 -0.083835 4 6 0 2.898151 0.719261 0.425773 5 6 0 2.898119 -0.719358 0.425730 6 6 0 1.840820 -1.411424 -0.083922 7 6 0 -0.480652 -1.386838 -0.974192 8 6 0 -0.480589 1.386973 -0.974107 9 1 0 1.824630 2.500676 -0.081933 10 1 0 3.761274 1.233066 0.847465 11 1 0 3.761219 -1.233227 0.847390 12 1 0 1.824520 -2.500695 -0.082085 13 1 0 -1.102876 -1.107351 -1.820825 14 1 0 -1.102854 1.107554 -1.820728 15 16 0 -1.743257 -0.000013 0.324599 16 8 0 -3.076148 0.000006 -0.195727 17 8 0 -1.381277 -0.000052 1.708625 18 1 0 -0.595089 -2.436561 -0.726868 19 1 0 -0.594990 2.436681 -0.726707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440889 0.000000 3 C 2.481619 1.446049 0.000000 4 C 2.836425 2.443856 1.362564 0.000000 5 C 2.443854 2.836428 2.432602 1.438619 0.000000 6 C 1.446047 2.481620 2.822827 2.432602 1.362564 7 C 1.398819 2.439968 3.743316 4.220410 3.717716 8 C 2.439967 1.398814 2.486445 3.717713 4.220409 9 H 3.457576 2.179087 1.089395 2.140947 3.432014 10 H 3.925153 3.442845 2.141735 1.089404 2.175972 11 H 3.442843 3.925155 3.398375 2.175973 1.089404 12 H 2.179086 3.457577 3.912133 3.432013 2.140947 13 H 2.186241 2.823311 4.245818 4.938818 4.604944 14 H 2.823311 2.186243 3.431429 4.604952 4.938823 15 S 2.737708 2.737740 3.873625 4.697899 4.697879 16 O 3.879921 3.879953 5.116811 6.049449 6.049427 17 O 3.238656 3.238678 3.948092 4.525110 4.525091 18 H 2.155935 3.416117 4.599379 4.846702 4.059529 19 H 3.416115 2.155932 2.719918 4.059529 4.846701 6 7 8 9 10 6 C 0.000000 7 C 2.486447 0.000000 8 C 3.743314 2.773811 0.000000 9 H 3.912133 4.606866 2.711152 0.000000 10 H 3.398375 5.308132 4.619006 2.494234 0.000000 11 H 2.141735 4.619008 5.308130 4.307674 2.466294 12 H 1.089395 2.711153 4.606864 5.001370 4.307673 13 H 3.431419 1.087227 2.706626 4.961037 6.021401 14 H 4.245817 2.706612 1.087224 3.678908 5.549302 15 S 3.873575 2.281296 2.281381 4.375904 5.665133 16 O 5.116758 3.044000 3.044089 5.503083 7.025598 17 O 3.948050 3.151477 3.151528 4.442699 5.357985 18 H 2.719916 1.084520 3.833230 5.536000 5.909534 19 H 4.599375 3.833226 1.084519 2.504874 4.785785 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549292 3.678896 0.000000 14 H 6.021406 4.961035 2.214905 0.000000 15 S 5.665103 4.375824 2.497826 2.497849 0.000000 16 O 7.025564 5.502996 2.785854 2.785890 1.430852 17 O 5.357958 4.442633 3.709533 3.709534 1.430579 18 H 4.785784 2.504869 1.794823 3.743676 2.891478 19 H 5.909532 5.535996 3.743688 1.794822 2.891581 16 17 18 19 16 O 0.000000 17 O 2.549342 0.000000 18 H 3.517758 3.533595 0.000000 19 H 3.517879 3.533661 4.873242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511418 0.7063238 0.6588750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5421554878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606479516591E-03 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003436491 0.003029678 0.002539974 2 6 0.003436236 -0.003030360 0.002539882 3 6 -0.001729392 -0.000671706 -0.001965606 4 6 0.000843455 -0.001956134 -0.000063519 5 6 0.000843661 0.001956145 -0.000063365 6 6 -0.001729036 0.000671773 -0.001965637 7 6 -0.013401160 0.008531326 0.011350463 8 6 -0.013402108 -0.008532921 0.011349891 9 1 -0.000077756 -0.000073237 -0.000057526 10 1 -0.000066570 0.000036147 0.000006964 11 1 -0.000066561 -0.000036129 0.000006977 12 1 -0.000077709 0.000073233 -0.000057525 13 1 0.001154354 -0.000665056 -0.000858944 14 1 0.001154446 0.000664947 -0.000859076 15 16 0.019861051 0.000003175 -0.021307261 16 8 0.002720928 -0.000000097 0.001879198 17 8 -0.001180444 -0.000000544 -0.004806980 18 1 -0.000859805 0.000735829 0.001165986 19 1 -0.000860080 -0.000736068 0.001166106 ------------------------------------------------------------------- Cartesian Forces: Max 0.021307261 RMS 0.005517556 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 = 0.000003317 at pt 70 Maximum DWI gradient std dev = 0.010981503 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 0.711615 -0.717306 -0.656078 2 6 0 0.711642 0.717370 -0.656032 3 6 0 1.839136 1.410707 -0.085890 4 6 0 2.899018 0.717220 0.425694 5 6 0 2.898987 -0.717317 0.425651 6 6 0 1.839075 -1.410727 -0.085977 7 6 0 -0.494412 -1.378035 -0.962329 8 6 0 -0.494349 1.378169 -0.962245 9 1 0 1.823727 2.499801 -0.082580 10 1 0 3.760435 1.233564 0.847619 11 1 0 3.760381 -1.233724 0.847545 12 1 0 1.823617 -2.499820 -0.082732 13 1 0 -1.090066 -1.115077 -1.833547 14 1 0 -1.090043 1.115279 -1.833452 15 16 0 -1.735602 -0.000012 0.316378 16 8 0 -3.074011 0.000006 -0.194318 17 8 0 -1.382149 -0.000052 1.704900 18 1 0 -0.605419 -2.427817 -0.712761 19 1 0 -0.605323 2.427934 -0.712599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434676 0.000000 3 C 2.474845 1.441187 0.000000 4 C 2.830694 2.440234 1.366013 0.000000 5 C 2.440232 2.830696 2.431757 1.434537 0.000000 6 C 1.441185 2.474846 2.821433 2.431757 1.366013 7 C 1.408848 2.437028 3.740411 4.222803 3.725344 8 C 2.437027 1.408843 2.492832 3.725342 4.222801 9 H 3.451879 2.177760 1.089208 2.142939 3.429917 10 H 3.919477 3.438395 2.143411 1.089345 2.173956 11 H 3.438393 3.919480 3.399338 2.173957 1.089345 12 H 2.177759 3.451880 3.910559 3.429917 2.142939 13 H 2.188768 2.826757 4.244303 4.937030 4.601600 14 H 2.826756 2.188771 3.423644 4.601608 4.937035 15 S 2.729295 2.729327 3.864027 4.691063 4.691043 16 O 3.880556 3.880588 5.112812 6.047800 6.047777 17 O 3.236126 3.236148 3.946372 4.525399 4.525380 18 H 2.159546 3.410289 4.593809 4.844421 4.062346 19 H 3.410286 2.159543 2.720827 4.062347 4.844420 6 7 8 9 10 6 C 0.000000 7 C 2.492834 0.000000 8 C 3.740408 2.756204 0.000000 9 H 3.910559 4.602753 2.721277 0.000000 10 H 3.399338 5.310375 4.625982 2.493886 0.000000 11 H 2.143411 4.625984 5.310373 4.307548 2.467288 12 H 1.089208 2.721277 4.602751 4.999621 4.307548 13 H 3.423634 1.087645 2.707456 4.962198 6.019312 14 H 4.244303 2.707443 1.087641 3.670491 5.543399 15 S 3.863977 2.252686 2.252769 4.367729 5.657770 16 O 5.112760 3.023767 3.023855 5.499936 7.022603 17 O 3.946330 3.130659 3.130710 4.440944 5.357510 18 H 2.720824 1.084734 3.815771 5.529855 5.907722 19 H 4.593806 3.815766 1.084733 2.510453 4.787552 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543389 3.670479 0.000000 14 H 6.019317 4.962195 2.230356 0.000000 15 S 5.657740 4.367651 2.506444 2.506469 0.000000 16 O 7.022569 5.499849 2.804731 2.804768 1.432532 17 O 5.357482 4.440879 3.721451 3.721454 1.432802 18 H 4.787549 2.510446 1.792855 3.747578 2.868916 19 H 5.907721 5.529850 3.747589 1.792854 2.869014 16 17 18 19 16 O 0.000000 17 O 2.543506 0.000000 18 H 3.501007 3.513180 0.000000 19 H 3.501124 3.513243 4.855751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662629 0.7079285 0.6602106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8039117660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246955205887E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004656623 0.003723624 0.003774097 2 6 0.004656391 -0.003724475 0.003773888 3 6 -0.002409561 -0.000908646 -0.002887571 4 6 0.001250558 -0.002832306 -0.000104965 5 6 0.001250815 0.002832303 -0.000104761 6 6 -0.002409132 0.000908759 -0.002887610 7 6 -0.018861739 0.012198247 0.016061969 8 6 -0.018862821 -0.012200182 0.016060984 9 1 -0.000104474 -0.000098927 -0.000068633 10 1 -0.000101061 0.000058359 0.000024769 11 1 -0.000101048 -0.000058340 0.000024781 12 1 -0.000104418 0.000098924 -0.000068634 13 1 0.001601690 -0.000977279 -0.001203572 14 1 0.001601816 0.000977177 -0.001203782 15 16 0.027747360 0.000003586 -0.029893567 16 8 0.004043430 -0.000000044 0.002483500 17 8 -0.001502881 -0.000000480 -0.006939566 18 1 -0.001175604 0.001012256 0.001579254 19 1 -0.001175943 -0.001012555 0.001579418 ------------------------------------------------------------------- Cartesian Forces: Max 0.029893567 RMS 0.007757478 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 = 0.000002987 at pt 13 Maximum DWI gradient std dev = 0.007487246 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97704 # 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 0.714994 -0.714672 -0.653223 2 6 0 0.715022 0.714736 -0.653177 3 6 0 1.837379 1.410064 -0.088041 4 6 0 2.899948 0.715122 0.425602 5 6 0 2.899917 -0.715220 0.425559 6 6 0 1.837318 -1.410083 -0.088127 7 6 0 -0.508206 -1.369093 -0.950430 8 6 0 -0.508145 1.369226 -0.950347 9 1 0 1.822884 2.498988 -0.083129 10 1 0 3.759536 1.234105 0.847880 11 1 0 3.759481 -1.234266 0.847806 12 1 0 1.822775 -2.499007 -0.083281 13 1 0 -1.077027 -1.123390 -1.845088 14 1 0 -1.077004 1.123592 -1.844995 15 16 0 -1.727988 -0.000011 0.308153 16 8 0 -3.071724 0.000006 -0.192999 17 8 0 -1.382926 -0.000052 1.701014 18 1 0 -0.615605 -2.419138 -0.699084 19 1 0 -0.615512 2.419252 -0.698920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429408 0.000000 3 C 2.468538 1.436156 0.000000 4 C 2.825278 2.436733 1.369608 0.000000 5 C 2.436731 2.825281 2.430967 1.430342 0.000000 6 C 1.436154 2.468539 2.820147 2.430967 1.369608 7 C 1.418738 2.434541 3.737539 4.225273 3.733122 8 C 2.434539 1.418733 2.499344 3.733120 4.225271 9 H 3.446743 2.176205 1.089032 2.145006 3.427812 10 H 3.914112 3.433945 2.145133 1.089290 2.171904 11 H 3.433943 3.914114 3.400406 2.171904 1.089290 12 H 2.176204 3.446744 3.909101 3.427811 2.145006 13 H 2.190647 2.830335 4.242566 4.934824 4.597665 14 H 2.830335 2.190651 3.415052 4.597674 4.934829 15 S 2.720873 2.720904 3.854494 4.684336 4.684316 16 O 3.880955 3.880986 5.108676 6.046067 6.046045 17 O 3.233323 3.233346 3.944554 4.525611 4.525593 18 H 2.162823 3.404973 4.588386 4.842274 4.065348 19 H 3.404970 2.162820 2.721821 4.065350 4.842273 6 7 8 9 10 6 C 0.000000 7 C 2.499345 0.000000 8 C 3.737536 2.738319 0.000000 9 H 3.909101 4.598722 2.731689 0.000000 10 H 3.400406 5.312643 4.633031 2.493457 0.000000 11 H 2.145133 4.633032 5.312641 4.307462 2.468371 12 H 1.089032 2.731690 4.598719 4.997995 4.307462 13 H 3.415042 1.088274 2.708749 4.963427 6.016826 14 H 4.242566 2.708737 1.088270 3.661316 5.536777 15 S 3.854445 2.224025 2.224106 4.359678 5.650422 16 O 5.108624 3.003291 3.003378 5.496743 7.019441 17 O 3.944513 3.109592 3.109643 4.439097 5.356855 18 H 2.721817 1.085036 3.798207 5.523911 5.906026 19 H 4.588382 3.798201 1.085034 2.516214 4.789385 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 5.536767 3.661303 0.000000 14 H 6.016831 4.963424 2.246982 0.000000 15 S 5.650392 4.359601 2.514395 2.514421 0.000000 16 O 7.019407 5.496656 2.823160 2.823198 1.434148 17 O 5.356827 4.439032 3.732332 3.732338 1.434967 18 H 4.789381 2.516206 1.790307 3.751924 2.846770 19 H 5.906024 5.523906 3.751934 1.790307 2.846863 16 17 18 19 16 O 0.000000 17 O 2.537583 0.000000 18 H 3.484379 3.493025 0.000000 19 H 3.484492 3.493085 4.838390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815403 0.7095470 0.6615333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0698809703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652011092075E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339031 0.003809367 0.004955482 2 6 0.005338862 -0.003810348 0.004955195 3 6 -0.002924921 -0.001034094 -0.003704241 4 6 0.001614112 -0.003530796 -0.000191284 5 6 0.001614418 0.003530777 -0.000191047 6 6 -0.002924432 0.001034247 -0.003704264 7 6 -0.023434112 0.015510670 0.020261882 8 6 -0.023435501 -0.015513070 0.020260669 9 1 -0.000119203 -0.000112763 -0.000074245 10 1 -0.000132662 0.000081173 0.000043260 11 1 -0.000132649 -0.000081151 0.000043268 12 1 -0.000119139 0.000112756 -0.000074249 13 1 0.001951534 -0.001255945 -0.001364861 14 1 0.001951721 0.001255864 -0.001365127 15 16 0.034586234 0.000004035 -0.037536383 16 8 0.005420497 0.000000032 0.002906749 17 8 -0.001651745 -0.000000390 -0.009116091 18 1 -0.001470822 0.001259826 0.001947547 19 1 -0.001471221 -0.001260191 0.001947741 ------------------------------------------------------------------- Cartesian Forces: Max 0.037536383 RMS 0.009707356 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 = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005917772 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22132 # 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 0.718012 -0.712597 -0.650230 2 6 0 0.718040 0.712661 -0.650185 3 6 0 1.835682 1.409493 -0.090236 4 6 0 2.900904 0.713059 0.425465 5 6 0 2.900873 -0.713156 0.425422 6 6 0 1.835621 -1.409513 -0.090322 7 6 0 -0.521896 -1.359962 -0.938402 8 6 0 -0.521836 1.360093 -0.938320 9 1 0 1.822125 2.498262 -0.083616 10 1 0 3.758598 1.234695 0.848205 11 1 0 3.758544 -1.234855 0.848131 12 1 0 1.822017 -2.498281 -0.083768 13 1 0 -1.064213 -1.131987 -1.854985 14 1 0 -1.064189 1.132188 -1.854894 15 16 0 -1.720370 -0.000010 0.299852 16 8 0 -3.069253 0.000006 -0.191765 17 8 0 -1.383599 -0.000053 1.696882 18 1 0 -0.625947 -2.410376 -0.685426 19 1 0 -0.625857 2.410488 -0.685261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425258 0.000000 3 C 2.462935 1.431169 0.000000 4 C 2.820395 2.433499 1.373195 0.000000 5 C 2.433497 2.820398 2.430262 1.426215 0.000000 6 C 1.431167 2.462936 2.819006 2.430262 1.373195 7 C 1.428110 2.432340 3.734628 4.227660 3.740818 8 C 2.432337 1.428104 2.505909 3.740816 4.227657 9 H 3.442344 2.174483 1.088873 2.147062 3.425788 10 H 3.909273 3.429678 2.146819 1.089245 2.169922 11 H 3.429676 3.909276 3.401545 2.169922 1.089245 12 H 2.174482 3.442345 3.907804 3.425787 2.147062 13 H 2.191723 2.833848 4.240620 4.932220 4.593210 14 H 2.833847 2.191727 3.405902 4.593219 4.932225 15 S 2.712221 2.712252 3.845045 4.677650 4.677630 16 O 3.880898 3.880929 5.104445 6.044186 6.044164 17 O 3.230081 3.230103 3.942636 4.525703 4.525685 18 H 2.165622 3.400132 4.583151 4.840310 4.068537 19 H 3.400128 2.165619 2.723090 4.068540 4.840309 6 7 8 9 10 6 C 0.000000 7 C 2.505910 0.000000 8 C 3.734625 2.720056 0.000000 9 H 3.907803 4.594670 2.742280 0.000000 10 H 3.401545 5.314776 4.639991 2.492954 0.000000 11 H 2.146819 4.639992 5.314774 4.307439 2.469550 12 H 1.088873 2.742280 4.594666 4.996543 4.307439 13 H 3.405891 1.089130 2.710150 4.964615 6.013978 14 H 4.240619 2.710139 1.089126 3.651629 5.529605 15 S 3.844997 2.195241 2.195321 4.351744 5.643073 16 O 5.104393 2.982617 2.982703 5.493502 7.016092 17 O 3.942595 3.088140 3.088190 4.437163 5.356029 18 H 2.723085 1.085446 3.780375 5.518148 5.904473 19 H 4.583146 3.780368 1.085444 2.522359 4.791394 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529594 3.651615 0.000000 14 H 6.013983 4.964612 2.264175 0.000000 15 S 5.643044 4.351669 2.520959 2.520987 0.000000 16 O 7.016059 5.493416 2.840403 2.840443 1.435679 17 O 5.356001 4.437097 3.741529 3.741538 1.437048 18 H 4.791389 2.522349 1.787240 3.756258 2.824606 19 H 5.904472 5.518142 3.756267 1.787240 2.824696 16 17 18 19 16 O 0.000000 17 O 2.531486 0.000000 18 H 3.467476 3.472620 0.000000 19 H 3.467586 3.472677 4.820864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970929 0.7112097 0.6628546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3449710563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113591216644E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005337138 0.003362691 0.005968413 2 6 0.005337033 -0.003363761 0.005968096 3 6 -0.003193908 -0.001029908 -0.004307070 4 6 0.001875702 -0.003932844 -0.000337216 5 6 0.001876043 0.003932818 -0.000336961 6 6 -0.003193374 0.001030081 -0.004307069 7 6 -0.026663297 0.018197152 0.023653414 8 6 -0.026665102 -0.018200100 0.023652164 9 1 -0.000120063 -0.000113035 -0.000077627 10 1 -0.000156629 0.000101742 0.000057267 11 1 -0.000156618 -0.000101716 0.000057269 12 1 -0.000119991 0.000113022 -0.000077633 13 1 0.002147086 -0.001457296 -0.001319191 14 1 0.002147334 0.001457233 -0.001319488 15 16 0.039887389 0.000004489 -0.043720310 16 8 0.006742992 0.000000129 0.003124794 17 8 -0.001614656 -0.000000277 -0.011205152 18 1 -0.001733314 0.001465492 0.002263044 19 1 -0.001733764 -0.001465911 0.002263255 ------------------------------------------------------------------- Cartesian Forces: Max 0.043720310 RMS 0.011219820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698041 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46560 # 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 0.720553 -0.711066 -0.647108 2 6 0 0.720580 0.711128 -0.647063 3 6 0 1.834091 1.409013 -0.092437 4 6 0 2.901859 0.711091 0.425257 5 6 0 2.901828 -0.711189 0.425214 6 6 0 1.834030 -1.409033 -0.092523 7 6 0 -0.535386 -1.350647 -0.926201 8 6 0 -0.535326 1.350777 -0.926119 9 1 0 1.821472 2.497642 -0.084074 10 1 0 3.757646 1.235328 0.848557 11 1 0 3.757592 -1.235489 0.848483 12 1 0 1.821364 -2.497662 -0.084226 13 1 0 -1.051996 -1.140642 -1.862960 14 1 0 -1.051970 1.140843 -1.862871 15 16 0 -1.712729 -0.000009 0.291435 16 8 0 -3.066578 0.000006 -0.190617 17 8 0 -1.384156 -0.000053 1.692448 18 1 0 -0.636607 -2.401465 -0.671533 19 1 0 -0.636520 2.401574 -0.671366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422194 0.000000 3 C 2.458122 1.426380 0.000000 4 C 2.816131 2.430606 1.376674 0.000000 5 C 2.430604 2.816133 2.429667 1.422280 0.000000 6 C 1.426378 2.458123 2.818046 2.429667 1.376674 7 C 1.436781 2.430286 3.731663 4.229877 3.748289 8 C 2.430283 1.436776 2.512480 3.748287 4.229874 9 H 3.438726 2.172683 1.088734 2.149051 3.423907 10 H 3.905048 3.425702 2.148418 1.089211 2.168080 11 H 3.425700 3.905050 3.402731 2.168081 1.089210 12 H 2.172682 3.438727 3.906704 3.423907 2.149051 13 H 2.191976 2.837161 4.238512 4.929282 4.588343 14 H 2.837160 2.191980 3.396424 4.588352 4.929287 15 S 2.703206 2.703237 3.835705 4.670974 4.670954 16 O 3.880253 3.880284 5.100147 6.042118 6.042096 17 O 3.226277 3.226299 3.940608 4.525641 4.525623 18 H 2.167932 3.395702 4.578149 4.838563 4.071905 19 H 3.395697 2.167929 2.724748 4.071908 4.838562 6 7 8 9 10 6 C 0.000000 7 C 2.512481 0.000000 8 C 3.731659 2.701424 0.000000 9 H 3.906704 4.590565 2.752969 0.000000 10 H 3.402731 5.316687 4.646764 2.492390 0.000000 11 H 2.148418 4.646765 5.316684 4.307492 2.470817 12 H 1.088734 2.752968 4.590561 4.995304 4.307492 13 H 3.396413 1.090186 2.711417 4.965718 6.010841 14 H 4.238513 2.711408 1.090182 3.641660 5.522062 15 S 3.835658 2.166333 2.166411 4.343943 5.635730 16 O 5.100095 2.961804 2.961888 5.490225 7.012556 17 O 3.940567 3.066242 3.066292 4.435151 5.355040 18 H 2.724742 1.085964 3.762232 5.512577 5.903084 19 H 4.578144 3.762225 1.085962 2.529005 4.793641 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.522052 3.641647 0.000000 14 H 6.010847 4.965716 2.281484 0.000000 15 S 5.635701 4.343869 2.525674 2.525704 0.000000 16 O 7.012523 5.490140 2.855932 2.855975 1.437109 17 O 5.355012 4.435085 3.748626 3.748637 1.439027 18 H 4.793635 2.528993 1.783738 3.760286 2.802202 19 H 5.903083 5.512571 3.760293 1.783739 2.802287 16 17 18 19 16 O 0.000000 17 O 2.525169 0.000000 18 H 3.450087 3.451668 0.000000 19 H 3.450193 3.451723 4.803039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129891 0.7129343 0.6641804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6319856069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167679816012E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004759405 0.002623980 0.006791369 2 6 0.004759350 -0.002625113 0.006791070 3 6 -0.003234384 -0.000912947 -0.004676145 4 6 0.002022517 -0.004040530 -0.000539865 5 6 0.002022875 0.004040509 -0.000539609 6 6 -0.003233814 0.000913115 -0.004676116 7 6 -0.028552916 0.020154671 0.026182403 8 6 -0.028555193 -0.020158191 0.026181266 9 1 -0.000109132 -0.000101932 -0.000081746 10 1 -0.000171450 0.000118043 0.000063823 11 1 -0.000171433 -0.000118016 0.000063821 12 1 -0.000109055 0.000101917 -0.000081754 13 1 0.002184026 -0.001573507 -0.001109361 14 1 0.002184316 0.001573447 -0.001109661 15 16 0.043587661 0.000004936 -0.048339301 16 8 0.007933785 0.000000239 0.003146692 17 8 -0.001409621 -0.000000150 -0.013116020 18 1 -0.001953222 0.001622427 0.002524452 19 1 -0.001953714 -0.001622900 0.002524682 ------------------------------------------------------------------- Cartesian Forces: Max 0.048339301 RMS 0.012282817 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791350 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70988 # 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 0.722564 -0.710009 -0.643851 2 6 0 0.722591 0.710071 -0.643806 3 6 0 1.832625 1.408637 -0.094617 4 6 0 2.902796 0.709258 0.424959 5 6 0 2.902766 -0.709356 0.424916 6 6 0 1.832564 -1.408656 -0.094704 7 6 0 -0.548611 -1.341191 -0.913810 8 6 0 -0.548552 1.341318 -0.913729 9 1 0 1.820938 2.497142 -0.084533 10 1 0 3.756699 1.235996 0.848899 11 1 0 3.756645 -1.236156 0.848825 12 1 0 1.820831 -2.497162 -0.084685 13 1 0 -1.040664 -1.149206 -1.868891 14 1 0 -1.040637 1.149407 -1.868804 15 16 0 -1.705068 -0.000008 0.282889 16 8 0 -3.063694 0.000006 -0.189564 17 8 0 -1.384583 -0.000053 1.687679 18 1 0 -0.647655 -2.392392 -0.657248 19 1 0 -0.647570 2.392499 -0.657080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420080 0.000000 3 C 2.454089 1.421892 0.000000 4 C 2.812488 2.428076 1.379984 0.000000 5 C 2.428074 2.812490 2.429199 1.418614 0.000000 6 C 1.421890 2.454090 2.817293 2.429199 1.379984 7 C 1.444698 2.428277 3.728661 4.231885 3.755450 8 C 2.428274 1.444693 2.519024 3.755448 4.231882 9 H 3.435852 2.170893 1.088615 2.150936 3.422209 10 H 3.901437 3.422072 2.149904 1.089187 2.166416 11 H 3.422070 3.901440 3.403949 2.166416 1.089187 12 H 2.170892 3.435853 3.905829 3.422209 2.150936 13 H 2.191482 2.840214 4.236319 4.926106 4.583193 14 H 2.840214 2.191486 3.386823 4.583202 4.926111 15 S 2.693760 2.693790 3.826494 4.664295 4.664276 16 O 3.878949 3.878980 5.095802 6.039841 6.039820 17 O 3.221822 3.221845 3.938453 4.525396 4.525378 18 H 2.169814 3.391612 4.573419 4.837056 4.075436 19 H 3.391607 2.169811 2.726851 4.075439 4.837055 6 7 8 9 10 6 C 0.000000 7 C 2.519024 0.000000 8 C 3.728656 2.682509 0.000000 9 H 3.905829 4.586422 2.763690 0.000000 10 H 3.403949 5.318339 4.653293 2.491777 0.000000 11 H 2.149904 4.653294 5.318336 4.307625 2.472152 12 H 1.088615 2.763688 4.586417 4.994304 4.307625 13 H 3.386812 1.091400 2.712420 4.966745 6.007518 14 H 4.236319 2.712412 1.091396 3.631614 5.514330 15 S 3.826448 2.137347 2.137423 4.336298 5.628407 16 O 5.095750 2.940915 2.940998 5.486926 7.008840 17 O 3.938412 3.043887 3.043936 4.433068 5.353891 18 H 2.726844 1.086581 3.743821 5.507223 5.901865 19 H 4.573414 3.743814 1.086579 2.536197 4.796150 11 12 13 14 15 11 H 0.000000 12 H 2.491777 0.000000 13 H 5.514319 3.631601 0.000000 14 H 6.007523 4.966743 2.298613 0.000000 15 S 5.628379 4.336225 2.528289 2.528321 0.000000 16 O 7.008807 5.486841 2.869403 2.869448 1.438429 17 O 5.353864 4.433002 3.753402 3.753416 1.440883 18 H 4.796143 2.536183 1.779901 3.763861 2.779475 19 H 5.901864 5.507215 3.763866 1.779903 2.779556 16 17 18 19 16 O 0.000000 17 O 2.518622 0.000000 18 H 3.432134 3.430020 0.000000 19 H 3.432237 3.430071 4.784891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292606 0.7147301 0.6655125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9322599921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225440576697E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003806274 0.001818696 0.007449724 2 6 0.003806218 -0.001819876 0.007449464 3 6 -0.003109116 -0.000715679 -0.004839521 4 6 0.002066150 -0.003914872 -0.000788250 5 6 0.002066512 0.003914872 -0.000788005 6 6 -0.003108517 0.000715820 -0.004839470 7 6 -0.029306893 0.021371795 0.027906207 8 6 -0.029309658 -0.021375902 0.027905326 9 1 -0.000090160 -0.000083020 -0.000088633 10 1 -0.000177270 0.000129074 0.000061828 11 1 -0.000177246 -0.000129047 0.000061826 12 1 -0.000090079 0.000083007 -0.000088643 13 1 0.002087417 -0.001617216 -0.000798073 14 1 0.002087729 0.001617151 -0.000798351 15 16 0.045814629 0.000005374 -0.051472468 16 8 0.008944186 0.000000357 0.002990018 17 8 -0.001062996 -0.000000016 -0.014789619 18 1 -0.002123330 0.001728317 0.002733198 19 1 -0.002123853 -0.001728833 0.002733441 ------------------------------------------------------------------- Cartesian Forces: Max 0.051472468 RMS 0.012941039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170285 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95416 # 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 0.724032 -0.709341 -0.640441 2 6 0 0.724060 0.709403 -0.640396 3 6 0 1.831289 1.408371 -0.096760 4 6 0 2.903702 0.707581 0.424552 5 6 0 2.903672 -0.707678 0.424510 6 6 0 1.831228 -1.408390 -0.096846 7 6 0 -0.561530 -1.331655 -0.901227 8 6 0 -0.561473 1.331781 -0.901146 9 1 0 1.820531 2.496768 -0.085024 10 1 0 3.755773 1.236686 0.849197 11 1 0 3.755719 -1.236846 0.849123 12 1 0 1.820424 -2.496788 -0.085176 13 1 0 -1.030430 -1.157600 -1.872773 14 1 0 -1.030401 1.157800 -1.872687 15 16 0 -1.697396 -0.000007 0.274216 16 8 0 -3.060603 0.000006 -0.188624 17 8 0 -1.384862 -0.000053 1.682556 18 1 0 -0.659096 -2.383184 -0.642466 19 1 0 -0.659014 2.383288 -0.642297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418745 0.000000 3 C 2.450778 1.417763 0.000000 4 C 2.809420 2.425894 1.383093 0.000000 5 C 2.425892 2.809422 2.428866 1.415259 0.000000 6 C 1.417761 2.450779 2.816761 2.428866 1.383093 7 C 1.451879 2.426250 3.725653 4.233675 3.762253 8 C 2.426246 1.451874 2.525512 3.762252 4.233673 9 H 3.433648 2.169185 1.088514 2.152701 3.420716 10 H 3.898396 3.418801 2.151267 1.089173 2.164945 11 H 3.418799 3.898398 3.405187 2.164945 1.089173 12 H 2.169184 3.433649 3.905191 3.420715 2.152701 13 H 2.190369 2.843007 4.234130 4.922804 4.577892 14 H 2.843006 2.190373 3.377272 4.577901 4.922809 15 S 2.683853 2.683883 3.817429 4.657616 4.657598 16 O 3.876954 3.876985 5.091417 6.037349 6.037327 17 O 3.216651 3.216673 3.936146 4.524942 4.524924 18 H 2.171359 3.387805 4.568993 4.835793 4.079103 19 H 3.387798 2.171356 2.729411 4.079107 4.835792 6 7 8 9 10 6 C 0.000000 7 C 2.525511 0.000000 8 C 3.725648 2.663435 0.000000 9 H 3.905191 4.582273 2.774382 0.000000 10 H 3.405187 5.319723 4.659544 2.491132 0.000000 11 H 2.151267 4.659544 5.319720 4.307837 2.473531 12 H 1.088514 2.774379 4.582268 4.993557 4.307836 13 H 3.377262 1.092732 2.713115 4.967739 6.004120 14 H 4.234131 2.713109 1.092728 3.621655 5.506572 15 S 3.817384 2.108351 2.108425 4.328828 5.621126 16 O 5.091366 2.920015 2.920096 5.483614 7.004957 17 O 3.936105 3.021088 3.021136 4.430915 5.352582 18 H 2.729403 1.087285 3.725239 5.502112 5.900812 19 H 4.568988 3.725231 1.087283 2.543930 4.798916 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 5.506561 3.621643 0.000000 14 H 6.004125 4.967737 2.315400 0.000000 15 S 5.621099 4.328757 2.528720 2.528753 0.000000 16 O 7.004924 5.483530 2.880626 2.880672 1.439636 17 O 5.352555 4.430849 3.755782 3.755798 1.442601 18 H 4.798909 2.543914 1.775838 3.766946 2.756430 19 H 5.900811 5.502103 3.766949 1.775840 2.756506 16 17 18 19 16 O 0.000000 17 O 2.511856 0.000000 18 H 3.413620 3.407606 0.000000 19 H 3.413719 3.407654 4.766472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459148 0.7166018 0.6668507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2462047960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285145300467E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002664639 0.001089397 0.007977975 2 6 0.002664541 -0.001090615 0.007977778 3 6 -0.002884199 -0.000472541 -0.004838791 4 6 0.002025562 -0.003628133 -0.001069992 5 6 0.002025933 0.003628159 -0.001069760 6 6 -0.002883570 0.000472653 -0.004838721 7 6 -0.029156575 0.021876784 0.028909255 8 6 -0.029159809 -0.021881457 0.028908742 9 1 -0.000066966 -0.000059756 -0.000099434 10 1 -0.000175226 0.000134497 0.000051073 11 1 -0.000175201 -0.000134466 0.000051068 12 1 -0.000066881 0.000059738 -0.000099444 13 1 0.001892413 -0.001608204 -0.000441928 14 1 0.001892725 0.001608126 -0.000442155 15 16 0.046737373 0.000005761 -0.053245481 16 8 0.009744818 0.000000486 0.002671985 17 8 -0.000600515 0.000000128 -0.016186022 18 1 -0.002239261 0.001783500 0.002891804 19 1 -0.002239803 -0.001784055 0.002892049 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245481 RMS 0.013247808 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670095 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19844 # 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 0.724968 -0.708978 -0.636853 2 6 0 0.724995 0.709039 -0.636808 3 6 0 1.830076 1.408218 -0.098855 4 6 0 2.904568 0.706068 0.424021 5 6 0 2.904538 -0.706165 0.423978 6 6 0 1.830016 -1.408237 -0.098942 7 6 0 -0.574116 -1.322118 -0.888453 8 6 0 -0.574061 1.322241 -0.888372 9 1 0 1.820250 2.496522 -0.085580 10 1 0 3.754882 1.237384 0.849414 11 1 0 3.754828 -1.237544 0.849340 12 1 0 1.820144 -2.496542 -0.085732 13 1 0 -1.021431 -1.165804 -1.874675 14 1 0 -1.021400 1.166005 -1.874590 15 16 0 -1.689731 -0.000006 0.265424 16 8 0 -3.057310 0.000006 -0.187821 17 8 0 -1.384971 -0.000053 1.677064 18 1 0 -0.670904 -2.373885 -0.627106 19 1 0 -0.670825 2.373986 -0.626936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448106 1.414019 0.000000 4 C 2.806860 2.424027 1.385983 0.000000 5 C 2.424025 2.806862 2.428671 1.412233 0.000000 6 C 1.414017 2.448107 2.816456 2.428670 1.385983 7 C 1.458377 2.424172 3.722679 4.235253 3.768675 8 C 2.424167 1.458372 2.531917 3.768674 4.235250 9 H 3.432022 2.167610 1.088429 2.154336 3.419435 10 H 3.895856 3.415878 2.152505 1.089169 2.163669 11 H 3.415876 3.895858 3.406435 2.163669 1.089169 12 H 2.167610 3.432023 3.904795 3.419435 2.154336 13 H 2.188790 2.845585 4.232046 4.919489 4.572560 14 H 2.845584 2.188793 3.367910 4.572568 4.919494 15 S 2.673483 2.673513 3.808521 4.650944 4.650925 16 O 3.874262 3.874293 5.086994 6.034638 6.034617 17 O 3.210706 3.210728 3.933656 4.524254 4.524236 18 H 2.172664 3.384235 4.564894 4.834768 4.082873 19 H 3.384228 2.172662 2.732413 4.082878 4.834767 6 7 8 9 10 6 C 0.000000 7 C 2.531916 0.000000 8 C 3.722674 2.644359 0.000000 9 H 3.904795 4.578167 2.784984 0.000000 10 H 3.406435 5.320851 4.665495 2.490470 0.000000 11 H 2.152505 4.665495 5.320848 4.308122 2.474927 12 H 1.088429 2.784980 4.578160 4.993064 4.308122 13 H 3.367900 1.094147 2.713541 4.968767 6.000761 14 H 4.232047 2.713536 1.094142 3.611899 5.498924 15 S 3.808477 2.079424 2.079496 4.321554 5.613910 16 O 5.086944 2.899163 2.899242 5.480295 7.000922 17 O 3.933615 2.997869 2.997916 4.428685 5.351107 18 H 2.732404 1.088065 3.706614 5.497269 5.899911 19 H 4.564887 3.706605 1.088062 2.552163 4.801912 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 5.498914 3.611886 0.000000 14 H 6.000766 4.968765 2.331809 0.000000 15 S 5.613883 4.321484 2.527000 2.527035 0.000000 16 O 7.000890 5.480212 2.889532 2.889580 1.440729 17 O 5.351080 4.428620 3.755794 3.755811 1.444163 18 H 4.801903 2.552146 1.771653 3.769599 2.733115 19 H 5.899910 5.497260 3.769601 1.771655 2.733187 16 17 18 19 16 O 0.000000 17 O 2.504897 0.000000 18 H 3.394593 3.384402 0.000000 19 H 3.394689 3.384447 4.747871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629429 0.7185520 0.6681932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5736681197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345339636796E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474021 0.000501120 0.008403841 2 6 0.001473835 -0.000502381 0.008403726 3 6 -0.002612187 -0.000213231 -0.004712811 4 6 0.001919309 -0.003243257 -0.001373937 5 6 0.001919685 0.003243316 -0.001373717 6 6 -0.002611524 0.000213302 -0.004712721 7 6 -0.028296002 0.021711694 0.029268979 8 6 -0.028299667 -0.021716888 0.029268920 9 1 -0.000042727 -0.000034975 -0.000114583 10 1 -0.000166665 0.000134471 0.000031755 11 1 -0.000166635 -0.000134436 0.000031749 12 1 -0.000042637 0.000034955 -0.000114593 13 1 0.001634163 -0.001566380 -0.000083789 14 1 0.001634452 0.001566276 -0.000083949 15 16 0.046508608 0.000006112 -0.053777658 16 8 0.010318148 0.000000620 0.002208143 17 8 -0.000045432 0.000000267 -0.017276052 18 1 -0.002299097 0.001789820 0.003003225 19 1 -0.002299647 -0.001790404 0.003003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777658 RMS 0.013248392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283977 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44271 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725389 -0.708841 -0.633052 2 6 0 0.725417 0.708902 -0.633007 3 6 0 1.828973 1.408178 -0.100899 4 6 0 2.905386 0.704720 0.423345 5 6 0 2.905356 -0.704818 0.423302 6 6 0 1.828914 -1.408197 -0.100985 7 6 0 -0.586352 -1.312667 -0.875491 8 6 0 -0.586299 1.312789 -0.875410 9 1 0 1.820090 2.496402 -0.086233 10 1 0 3.754039 1.238077 0.849510 11 1 0 3.753986 -1.238237 0.849436 12 1 0 1.819983 -2.496421 -0.086385 13 1 0 -1.013741 -1.173860 -1.874710 14 1 0 -1.013709 1.174060 -1.874626 15 16 0 -1.682093 -0.000005 0.256526 16 8 0 -3.053823 0.000006 -0.187183 17 8 0 -1.384885 -0.000052 1.671194 18 1 0 -0.683029 -2.364553 -0.611084 19 1 0 -0.682953 2.364651 -0.610912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445987 1.410661 0.000000 4 C 2.804731 2.422429 1.388650 0.000000 5 C 2.422427 2.804733 2.428608 1.409538 0.000000 6 C 1.410659 2.445989 2.816375 2.428607 1.388650 7 C 1.464257 2.422040 3.719784 4.236634 3.774702 8 C 2.422034 1.464253 2.538209 3.774701 4.236631 9 H 3.430883 2.166201 1.088359 2.155843 3.418367 10 H 3.893739 3.413274 2.153622 1.089174 2.162581 11 H 3.413272 3.893741 3.407686 2.162581 1.089174 12 H 2.166200 3.430884 3.904637 3.418367 2.155843 13 H 2.186900 2.848033 4.230172 4.916267 4.567295 14 H 2.848032 2.186904 3.358834 4.567303 4.916272 15 S 2.662662 2.662690 3.799779 4.644290 4.644272 16 O 3.870880 3.870910 5.082528 6.031711 6.031690 17 O 3.203933 3.203956 3.930943 4.523302 4.523284 18 H 2.173823 3.380876 4.561134 4.833963 4.086708 19 H 3.380868 2.173821 2.735823 4.086714 4.833963 6 7 8 9 10 6 C 0.000000 7 C 2.538207 0.000000 8 C 3.719778 2.625456 0.000000 9 H 3.904637 4.574155 2.795433 0.000000 10 H 3.407685 5.321741 4.671131 2.489811 0.000000 11 H 2.153622 4.671129 5.321738 4.308475 2.476314 12 H 1.088359 2.795427 4.574148 4.992823 4.308475 13 H 3.358824 1.095613 2.713804 4.969917 5.997545 14 H 4.230172 2.713801 1.095609 3.602409 5.491488 15 S 3.799735 2.050657 2.050725 4.314489 5.606783 16 O 5.082478 2.878418 2.878495 5.476971 6.996752 17 O 3.930903 2.974259 2.974304 4.426364 5.349456 18 H 2.735813 1.088908 3.688098 5.492718 5.899140 19 H 4.561127 3.688089 1.088905 2.560833 4.805091 11 12 13 14 15 11 H 0.000000 12 H 2.489810 0.000000 13 H 5.491479 3.602397 0.000000 14 H 5.997550 4.969914 2.347920 0.000000 15 S 5.606756 4.314420 2.523252 2.523287 0.000000 16 O 6.996720 5.476888 2.896143 2.896193 1.441708 17 O 5.349428 4.426299 3.753533 3.753552 1.445551 18 H 4.805081 2.560814 1.767447 3.771958 2.709606 19 H 5.899139 5.492708 3.771958 1.767450 2.709673 16 17 18 19 16 O 0.000000 17 O 2.497783 0.000000 18 H 3.375130 3.360396 0.000000 19 H 3.375221 3.360438 4.729204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803249 0.7205827 0.6695375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9141571879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404779222323E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328006 0.000067350 0.008744708 2 6 0.000327698 -0.000068665 0.008744689 3 6 -0.002330056 0.000039273 -0.004492949 4 6 0.001763857 -0.002809334 -0.001690355 5 6 0.001764230 0.002809442 -0.001690145 6 6 -0.002329346 -0.000039261 -0.004492849 7 6 -0.026871493 0.020921369 0.029046998 8 6 -0.026875544 -0.020927020 0.029047457 9 1 -0.000019739 -0.000010770 -0.000133961 10 1 -0.000152776 0.000129487 0.000004185 11 1 -0.000152738 -0.000129450 0.000004184 12 1 -0.000019645 0.000010753 -0.000133970 13 1 0.001343816 -0.001509047 0.000246935 14 1 0.001344060 0.001508906 0.000246849 15 16 0.045251147 0.000006417 -0.053169321 16 8 0.010653589 0.000000755 0.001612989 17 8 0.000580984 0.000000401 -0.018036451 18 1 -0.002302751 0.001749883 0.003070380 19 1 -0.002303301 -0.001750489 0.003070627 ------------------------------------------------------------------- Cartesian Forces: Max 0.053169321 RMS 0.012977718 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= -0.0000935751 Current lowest Hessian eigenvalue = 0.0004008042 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994175 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68699 # 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 0.725318 -0.708870 -0.628992 2 6 0 0.725345 0.708930 -0.628947 3 6 0 1.827964 1.408247 -0.102889 4 6 0 2.906150 0.703533 0.422501 5 6 0 2.906120 -0.703630 0.422459 6 6 0 1.827905 -1.408267 -0.102976 7 6 0 -0.598222 -1.303406 -0.862341 8 6 0 -0.598170 1.303524 -0.862260 9 1 0 1.820041 2.496403 -0.087024 10 1 0 3.753257 1.238754 0.849438 11 1 0 3.753204 -1.238914 0.849364 12 1 0 1.819935 -2.496423 -0.087176 13 1 0 -1.007384 -1.181865 -1.873010 14 1 0 -1.007351 1.182064 -1.872926 15 16 0 -1.674506 -0.000004 0.247539 16 8 0 -3.050151 0.000007 -0.186749 17 8 0 -1.384572 -0.000052 1.664935 18 1 0 -0.695411 -2.355256 -0.594301 19 1 0 -0.695338 2.355351 -0.594128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444340 1.407676 0.000000 4 C 2.802953 2.421050 1.391094 0.000000 5 C 2.421048 2.802956 2.428670 1.407163 0.000000 6 C 1.407674 2.444341 2.816514 2.428670 1.391094 7 C 1.469586 2.419875 3.717016 4.237835 3.780325 8 C 2.419869 1.469582 2.544354 3.780325 4.237832 9 H 3.430149 2.164971 1.088300 2.157228 3.417507 10 H 3.891967 3.410951 2.154625 1.089186 2.161668 11 H 3.410949 3.891969 3.408929 2.161669 1.089186 12 H 2.164970 3.430150 3.904710 3.417507 2.157228 13 H 2.184848 2.850465 4.228618 4.913232 4.562171 14 H 2.850464 2.184851 3.350105 4.562178 4.913236 15 S 2.651406 2.651434 3.791210 4.637671 4.637653 16 O 3.866814 3.866844 5.078010 6.028571 6.028550 17 O 3.196272 3.196294 3.927963 4.522053 4.522036 18 H 2.174917 3.377719 4.557726 4.833355 4.090562 19 H 3.377710 2.174915 2.739594 4.090569 4.833355 6 7 8 9 10 6 C 0.000000 7 C 2.544351 0.000000 8 C 3.717010 2.606930 0.000000 9 H 3.904710 4.570302 2.805654 0.000000 10 H 3.408928 5.322418 4.676433 2.489170 0.000000 11 H 2.154625 4.676430 5.322415 4.308890 2.477668 12 H 1.088300 2.805647 4.570294 4.992826 4.308889 13 H 3.350096 1.097104 2.714081 4.971291 5.994566 14 H 4.228618 2.714080 1.097100 3.593199 5.484329 15 S 3.791167 2.022147 2.022211 4.307649 5.599770 16 O 5.077960 2.857843 2.857916 5.473638 6.992464 17 O 3.927923 2.950288 2.950331 4.423934 5.347613 18 H 2.739583 1.089808 3.669869 5.488481 5.898470 19 H 4.557719 3.669860 1.089805 2.569860 4.808396 11 12 13 14 15 11 H 0.000000 12 H 2.489169 0.000000 13 H 5.484320 3.593188 0.000000 14 H 5.994570 4.971289 2.363929 0.000000 15 S 5.599744 4.307582 2.517653 2.517688 0.000000 16 O 6.992431 5.473556 2.900551 2.900601 1.442569 17 O 5.347585 4.423870 3.749134 3.749154 1.446746 18 H 4.808385 2.569839 1.763313 3.774231 2.685989 19 H 5.898469 5.488470 3.774230 1.763315 2.686051 16 17 18 19 16 O 0.000000 17 O 2.490560 0.000000 18 H 3.355318 3.335577 0.000000 19 H 3.355406 3.335615 4.710607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980302 0.7226961 0.6708798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2669426236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462373074395E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000714554 -0.000225817 0.009008429 2 6 -0.000714987 0.000224442 0.009008520 3 6 -0.002061575 0.000268588 -0.004202756 4 6 0.001573786 -0.002362715 -0.002010606 5 6 0.001574191 0.002362858 -0.002010397 6 6 -0.002060800 -0.000268609 -0.004202640 7 6 -0.024989997 0.019550397 0.028290485 8 6 -0.024994347 -0.019556412 0.028291499 9 1 0.000000551 0.000011441 -0.000156998 10 1 -0.000134499 0.000120188 -0.000031306 11 1 -0.000134464 -0.000120140 -0.000031310 12 1 0.000000650 -0.000011469 -0.000157006 13 1 0.001047395 -0.001450137 0.000531520 14 1 0.001047578 0.001449960 0.000531522 15 16 0.043061467 0.000006605 -0.051504513 16 8 0.010744265 0.000000901 0.000900731 17 8 0.001258429 0.000000539 -0.018446895 18 1 -0.002251274 0.001666741 0.003095745 19 1 -0.002251813 -0.001667362 0.003095978 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504513 RMS 0.012462803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93127 # 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 0.724770 -0.709015 -0.624615 2 6 0 0.724797 0.709074 -0.624570 3 6 0 1.827027 1.408423 -0.104829 4 6 0 2.906857 0.702498 0.421460 5 6 0 2.906827 -0.702596 0.421418 6 6 0 1.826968 -1.408442 -0.104915 7 6 0 -0.609705 -1.294453 -0.849000 8 6 0 -0.609655 1.294569 -0.848918 9 1 0 1.820096 2.496522 -0.087996 10 1 0 3.752550 1.239402 0.849136 11 1 0 3.752497 -1.239561 0.849062 12 1 0 1.819990 -2.496542 -0.088148 13 1 0 -1.002338 -1.189976 -1.869705 14 1 0 -1.002304 1.190174 -1.869622 15 16 0 -1.667002 -0.000003 0.238478 16 8 0 -3.046302 0.000007 -0.186569 17 8 0 -1.383991 -0.000052 1.658271 18 1 0 -0.707983 -2.346072 -0.576626 19 1 0 -0.707912 2.346163 -0.576451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443091 1.405038 0.000000 4 C 2.801454 2.419836 1.393321 0.000000 5 C 2.419834 2.801456 2.428848 1.405094 0.000000 6 C 1.405036 2.443092 2.816866 2.428848 1.393320 7 C 1.474419 2.417724 3.714431 4.238879 3.785533 8 C 2.417716 1.474415 2.550305 3.785534 4.238876 9 H 3.429747 2.163923 1.088251 2.158499 3.416847 10 H 3.890466 3.408863 2.155518 1.089206 2.160913 11 H 3.408861 3.890468 3.410156 2.160914 1.089206 12 H 2.163922 3.429748 3.905008 3.416847 2.158499 13 H 2.182768 2.853025 4.227502 4.910469 4.557232 14 H 2.853024 2.182771 3.341742 4.557239 4.910473 15 S 2.639735 2.639762 3.782824 4.631109 4.631092 16 O 3.862070 3.862100 5.073427 6.025222 6.025201 17 O 3.187643 3.187666 3.924661 4.520470 4.520453 18 H 2.176015 3.374771 4.554679 4.832910 4.094381 19 H 3.374761 2.176013 2.743666 4.094389 4.832910 6 7 8 9 10 6 C 0.000000 7 C 2.550301 0.000000 8 C 3.714424 2.589022 0.000000 9 H 3.905007 4.566679 2.815561 0.000000 10 H 3.410156 5.322909 4.681375 2.488564 0.000000 11 H 2.155518 4.681372 5.322906 4.309359 2.478964 12 H 1.088252 2.815552 4.566670 4.993065 4.309359 13 H 3.341734 1.098597 2.714621 4.973017 5.991907 14 H 4.227502 2.714622 1.098593 3.584226 5.477473 15 S 3.782783 1.994012 1.994073 4.301055 5.592904 16 O 5.073378 2.837507 2.837577 5.470296 6.988075 17 O 3.924621 2.925987 2.926027 4.421369 5.345559 18 H 2.743654 1.090756 3.652133 5.484584 5.897862 19 H 4.554671 3.652125 1.090754 2.579151 4.811751 11 12 13 14 15 11 H 0.000000 12 H 2.488563 0.000000 13 H 5.477465 3.584216 0.000000 14 H 5.991911 4.973014 2.380150 0.000000 15 S 5.592878 4.300989 2.510428 2.510463 0.000000 16 O 6.988043 5.470215 2.902894 2.902945 1.443307 17 O 5.345532 4.421305 3.742752 3.742773 1.447725 18 H 4.811739 2.579128 1.759335 3.776705 2.662359 19 H 5.897861 5.484572 3.776701 1.759337 2.662415 16 17 18 19 16 O 0.000000 17 O 2.483287 0.000000 18 H 3.335262 3.309919 0.000000 19 H 3.335345 3.309953 4.692235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160165 0.7248959 0.6722151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6310590826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517146620176E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001618243 -0.000403932 0.009194897 2 6 -0.001618835 0.000402480 0.009195117 3 6 -0.001820608 0.000463933 -0.003859156 4 6 0.001362598 -0.001929474 -0.002326668 5 6 0.001363016 0.001929674 -0.002326456 6 6 -0.001819756 -0.000464016 -0.003859037 7 6 -0.022731423 0.017645040 0.027037214 8 6 -0.022735993 -0.017651306 0.027038786 9 1 0.000017395 0.000030577 -0.000182727 10 1 -0.000112374 0.000107359 -0.000074321 11 1 -0.000112329 -0.000107307 -0.000074315 12 1 0.000017501 -0.000030601 -0.000182733 13 1 0.000765904 -0.001400143 0.000759143 14 1 0.000766017 0.001399921 0.000759223 15 16 0.040018889 0.000006713 -0.048859156 16 8 0.010585129 0.000001044 0.000086088 17 8 0.001966302 0.000000660 -0.018488151 18 1 -0.002146336 0.001543799 0.003081013 19 1 -0.002146855 -0.001544421 0.003081239 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859156 RMS 0.011726384 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17555 # 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 0.723754 -0.709241 -0.619848 2 6 0 0.723781 0.709299 -0.619803 3 6 0 1.826139 1.408702 -0.106720 4 6 0 2.907503 0.701605 0.420184 5 6 0 2.907473 -0.701702 0.420142 6 6 0 1.826081 -1.408722 -0.106806 7 6 0 -0.620772 -1.285958 -0.835463 8 6 0 -0.620725 1.286071 -0.835380 9 1 0 1.820246 2.496757 -0.089201 10 1 0 3.751939 1.240010 0.848526 11 1 0 3.751886 -1.240168 0.848452 12 1 0 1.820141 -2.496777 -0.089353 13 1 0 -0.998547 -1.198421 -1.864915 14 1 0 -0.998512 1.198618 -1.864830 15 16 0 -1.659619 -0.000002 0.229361 16 8 0 -3.042286 0.000007 -0.186709 17 8 0 -1.383093 -0.000052 1.651183 18 1 0 -0.720659 -2.337094 -0.557886 19 1 0 -0.720592 2.337181 -0.557710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418541 0.000000 3 C 2.442179 1.402716 0.000000 4 C 2.800163 2.418734 1.395335 0.000000 5 C 2.418732 2.800165 2.429131 1.403308 0.000000 6 C 1.402715 2.442180 2.817424 2.429130 1.395335 7 C 1.478798 2.415654 3.712094 4.239786 3.790305 8 C 2.415646 1.478794 2.555998 3.790307 4.239783 9 H 3.429621 2.163048 1.088211 2.159669 3.416377 10 H 3.889165 3.406962 2.156306 1.089233 2.160296 11 H 3.406960 3.889167 3.411359 2.160297 1.089233 12 H 2.163047 3.429622 3.905523 3.416377 2.159668 13 H 2.180781 2.855891 4.226960 4.908054 4.552494 14 H 2.855890 2.180784 3.333728 4.552501 4.908058 15 S 2.627669 2.627695 3.774640 4.624637 4.624621 16 O 3.856644 3.856673 5.068765 6.021673 6.021652 17 O 3.177945 3.177967 3.920967 4.518505 4.518488 18 H 2.177171 3.372055 4.552002 4.832584 4.098096 19 H 3.372045 2.177169 2.747964 4.098104 4.832584 6 7 8 9 10 6 C 0.000000 7 C 2.555993 0.000000 8 C 3.712086 2.572029 0.000000 9 H 3.905522 4.563377 2.825045 0.000000 10 H 3.411358 5.323245 4.685920 2.488008 0.000000 11 H 2.156306 4.685916 5.323242 4.309877 2.480178 12 H 1.088211 2.825034 4.563367 4.993534 4.309876 13 H 3.333720 1.100067 2.715768 4.975248 5.989643 14 H 4.226960 2.715769 1.100063 3.575391 5.470905 15 S 3.774600 1.966402 1.966458 4.294734 5.586229 16 O 5.068717 2.817502 2.817568 5.466944 6.983610 17 O 3.920927 2.901396 2.901433 4.418639 5.343272 18 H 2.747950 1.091748 3.635150 5.481056 5.897270 19 H 4.551994 3.635141 1.091745 2.588595 4.815062 11 12 13 14 15 11 H 0.000000 12 H 2.488007 0.000000 13 H 5.470897 3.575381 0.000000 14 H 5.989646 4.975245 2.397039 0.000000 15 S 5.586204 4.294671 2.501843 2.501877 0.000000 16 O 6.983578 5.466865 2.903356 2.903406 1.443912 17 O 5.343246 4.418576 3.734556 3.734576 1.448463 18 H 4.815049 2.588569 1.755597 3.779757 2.638827 19 H 5.897269 5.481043 3.779753 1.755600 2.638878 16 17 18 19 16 O 0.000000 17 O 2.476039 0.000000 18 H 3.315082 3.283378 0.000000 19 H 3.315160 3.283409 4.674276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342233 0.7271868 0.6735363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0051969545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000194 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568227693268E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002362283 -0.000494930 0.009297260 2 6 -0.002363030 0.000493390 0.009297607 3 6 -0.001613520 0.000618528 -0.003473880 4 6 0.001143514 -0.001527704 -0.002630493 5 6 0.001143952 0.001527963 -0.002630269 6 6 -0.001612571 -0.000618674 -0.003473769 7 6 -0.020161218 0.015258934 0.025322356 8 6 -0.020165897 -0.015265303 0.025324450 9 1 0.000030566 0.000046043 -0.000209793 10 1 -0.000086667 0.000091801 -0.000124490 11 1 -0.000086616 -0.000091740 -0.000124475 12 1 0.000030680 -0.000046067 -0.000209798 13 1 0.000515877 -0.001366143 0.000924604 14 1 0.000515918 0.001365880 0.000924757 15 16 0.036197680 0.000006685 -0.045311947 16 8 0.010172109 0.000001185 -0.000814679 17 8 0.002682048 0.000000766 -0.018141411 18 1 -0.001990026 0.001385019 0.003026876 19 1 -0.001990516 -0.001385632 0.003027094 ------------------------------------------------------------------- Cartesian Forces: Max 0.045311947 RMS 0.010791011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41981 # 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 0.722266 -0.709523 -0.614595 2 6 0 0.722292 0.709581 -0.614550 3 6 0 1.825275 1.409084 -0.108563 4 6 0 2.908088 0.700843 0.418619 5 6 0 2.908059 -0.700940 0.418577 6 6 0 1.825217 -1.409103 -0.108649 7 6 0 -0.631372 -1.278116 -0.821722 8 6 0 -0.631327 1.278225 -0.821638 9 1 0 1.820487 2.497104 -0.090703 10 1 0 3.751454 1.240563 0.847497 11 1 0 3.751401 -1.240722 0.847423 12 1 0 1.820383 -2.497125 -0.090855 13 1 0 -0.995915 -1.207518 -1.858736 14 1 0 -0.995880 1.207712 -1.858650 15 16 0 -1.652416 0.000000 0.220211 16 8 0 -3.038115 0.000008 -0.187259 17 8 0 -1.381807 -0.000051 1.643650 18 1 0 -0.733328 -2.328442 -0.537853 19 1 0 -0.733264 2.328525 -0.537676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.441555 1.400678 0.000000 4 C 2.799015 2.417689 1.397144 0.000000 5 C 2.417687 2.799017 2.429505 1.401782 0.000000 6 C 1.400677 2.441557 2.818187 2.429504 1.397143 7 C 1.482746 2.413766 3.710088 4.240578 3.794608 8 C 2.413757 1.482743 2.561346 3.794610 4.240575 9 H 3.429725 2.162334 1.088178 2.160750 3.416089 10 H 3.887998 3.405194 2.156992 1.089266 2.159797 11 H 3.405192 3.888001 3.412527 2.159797 1.089266 12 H 2.162333 3.429726 3.906251 3.416088 2.160750 13 H 2.178997 2.859283 4.227153 4.906060 4.547943 14 H 2.859281 2.178999 3.325999 4.547949 4.906063 15 S 2.615232 2.615257 3.766689 4.618305 4.618289 16 O 3.850521 3.850549 5.064015 6.017938 6.017918 17 O 3.167040 3.167062 3.916796 4.516099 4.516082 18 H 2.178426 3.369613 4.549707 4.832319 4.101612 19 H 3.369602 2.178424 2.752386 4.101621 4.832319 6 7 8 9 10 6 C 0.000000 7 C 2.561340 0.000000 8 C 3.710080 2.556341 0.000000 9 H 3.906251 4.560514 2.833960 0.000000 10 H 3.412526 5.323458 4.690011 2.487518 0.000000 11 H 2.156991 4.690005 5.323454 4.310435 2.481285 12 H 1.088178 2.833947 4.560503 4.994229 4.310435 13 H 3.325992 1.101487 2.717980 4.978181 5.987847 14 H 4.227152 2.717982 1.101483 3.566524 5.464567 15 S 3.766650 1.939519 1.939570 4.288735 5.579811 16 O 5.063968 2.797955 2.798017 5.463591 6.979107 17 O 3.916757 2.876571 2.876605 4.415705 5.340726 18 H 2.752372 1.092776 3.619251 5.477938 5.896631 19 H 4.549698 3.619243 1.092774 2.598047 4.818201 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464559 3.566514 0.000000 14 H 5.987850 4.978178 2.415230 0.000000 15 S 5.579787 4.288674 2.492211 2.492243 0.000000 16 O 6.979076 5.463512 2.902160 2.902210 1.444366 17 O 5.340699 4.415643 3.724728 3.724747 1.448933 18 H 4.818186 2.598019 1.752185 3.783890 2.615535 19 H 5.896630 5.477924 3.783885 1.752188 2.615580 16 17 18 19 16 O 0.000000 17 O 2.468923 0.000000 18 H 3.294941 3.255900 0.000000 19 H 3.295014 3.255927 4.656966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525596 0.7295743 0.6748324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3874101855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614854608279E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002934099 -0.000524467 0.009302499 2 6 -0.002934991 0.000522832 0.009302976 3 6 -0.001440900 0.000728334 -0.003054855 4 6 0.000930456 -0.001169356 -0.002913537 5 6 0.000930925 0.001169678 -0.002913292 6 6 -0.001439840 -0.000728546 -0.003054760 7 6 -0.017343139 0.012463364 0.023187176 8 6 -0.017347784 -0.012469653 0.023189713 9 1 0.000040161 0.000057427 -0.000236391 10 1 -0.000057376 0.000074335 -0.000181290 11 1 -0.000057319 -0.000074264 -0.000181266 12 1 0.000040287 -0.000057452 -0.000236394 13 1 0.000309938 -0.001351724 0.001026816 14 1 0.000309908 0.001351426 0.001027031 15 16 0.031682697 0.000006479 -0.040958810 16 8 0.009502762 0.000001321 -0.001781975 17 8 0.003378701 0.000000854 -0.017389534 18 1 -0.001784967 0.001195437 0.002932843 19 1 -0.001785419 -0.001196025 0.002933047 ------------------------------------------------------------------- Cartesian Forces: Max 0.040958810 RMS 0.009683991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616194 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66406 # 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 0.720287 -0.709846 -0.608734 2 6 0 0.720312 0.709902 -0.608688 3 6 0 1.824406 1.409567 -0.110356 4 6 0 2.908616 0.700198 0.416693 5 6 0 2.908587 -0.700295 0.416651 6 6 0 1.824349 -1.409586 -0.110442 7 6 0 -0.641421 -1.271189 -0.807776 8 6 0 -0.641379 1.271293 -0.807690 9 1 0 1.820817 2.497565 -0.092579 10 1 0 3.751145 1.241049 0.845889 11 1 0 3.751093 -1.241206 0.845816 12 1 0 1.820715 -2.497585 -0.092732 13 1 0 -0.994306 -1.217697 -1.851246 14 1 0 -0.994272 1.217889 -1.851158 15 16 0 -1.645478 0.000001 0.211063 16 8 0 -3.033814 0.000009 -0.188347 17 8 0 -1.380045 -0.000051 1.635654 18 1 0 -0.745822 -2.320277 -0.516237 19 1 0 -0.745761 2.320355 -0.516059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.441182 1.398888 0.000000 4 C 2.797947 2.416645 1.398748 0.000000 5 C 2.416643 2.797950 2.429959 1.400493 0.000000 6 C 1.398887 2.441183 2.819153 2.429958 1.398747 7 C 1.486261 2.412193 3.708524 4.241280 3.798381 8 C 2.412184 1.486259 2.566221 3.798385 4.241277 9 H 3.430024 2.161762 1.088149 2.161756 3.415972 10 H 3.886903 3.403507 2.157574 1.089304 2.159390 11 H 3.403504 3.886906 3.413647 2.159390 1.089304 12 H 2.161761 3.430025 3.907193 3.415971 2.161756 13 H 2.177516 2.863478 4.228280 4.904556 4.543527 14 H 2.863476 2.177517 3.318445 4.543532 4.904559 15 S 2.602459 2.602483 3.759026 4.612194 4.612178 16 O 3.843682 3.843709 5.059173 6.014051 6.014031 17 O 3.154754 3.154775 3.912042 4.513183 4.513166 18 H 2.179798 3.367504 4.547806 4.832033 4.104793 19 H 3.367492 2.179796 2.756790 4.104802 4.832032 6 7 8 9 10 6 C 0.000000 7 C 2.566213 0.000000 8 C 3.708515 2.542482 0.000000 9 H 3.907193 4.558248 2.842101 0.000000 10 H 3.413646 5.323587 4.693560 2.487110 0.000000 11 H 2.157573 4.693553 5.323584 4.311027 2.482255 12 H 1.088149 2.842086 4.558236 4.995150 4.311027 13 H 3.318438 1.102823 2.721882 4.982068 5.986591 14 H 4.228279 2.721885 1.102820 3.557372 5.458350 15 S 3.758989 1.913658 1.913702 4.283133 5.573755 16 O 5.059127 2.779060 2.779117 5.460256 6.974632 17 O 3.912004 2.851614 2.851644 4.412527 5.337898 18 H 2.756774 1.093837 3.604890 5.475282 5.895857 19 H 4.547796 3.604882 1.093835 2.607310 4.820992 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 5.458342 3.557362 0.000000 14 H 5.986594 4.982064 2.435587 0.000000 15 S 5.573732 4.283074 2.481922 2.481951 0.000000 16 O 6.974601 5.460180 2.899591 2.899639 1.444647 17 O 5.337872 4.412465 3.713479 3.713497 1.449108 18 H 4.820977 2.607279 1.749192 3.789770 2.592689 19 H 5.895856 5.475267 3.789765 1.749194 2.592728 16 17 18 19 16 O 0.000000 17 O 2.462099 0.000000 18 H 3.275079 3.227433 0.000000 19 H 3.275147 3.227455 4.640632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708801 0.7320630 0.6760857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7745380298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656412514960E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003324718 -0.000513578 0.009191785 2 6 -0.003325728 0.000511856 0.009192392 3 6 -0.001298366 0.000790906 -0.002607772 4 6 0.000738906 -0.000861744 -0.003166164 5 6 0.000739422 0.000862127 -0.003165898 6 6 -0.001297185 -0.000791178 -0.002607696 7 6 -0.014353989 0.009363091 0.020690912 8 6 -0.014358421 -0.009369079 0.020693755 9 1 0.000046452 0.000064379 -0.000260073 10 1 -0.000024261 0.000055863 -0.000243844 11 1 -0.000024200 -0.000055778 -0.000243810 12 1 0.000046590 -0.000064408 -0.000260076 13 1 0.000157113 -0.001356351 0.001068066 14 1 0.000157024 0.001356030 0.001068328 15 16 0.026591611 0.000006044 -0.035933441 16 8 0.008579219 0.000001450 -0.002789793 17 8 0.004021162 0.000000920 -0.016221568 18 1 -0.001535114 0.000982324 0.002797355 19 1 -0.001535518 -0.000982875 0.002797541 ------------------------------------------------------------------- Cartesian Forces: Max 0.035933441 RMS 0.008443903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738739 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90826 # 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 0.717787 -0.710200 -0.602114 2 6 0 0.717812 0.710255 -0.602068 3 6 0 1.823502 1.410152 -0.112085 4 6 0 2.909098 0.699661 0.414304 5 6 0 2.909069 -0.699757 0.414263 6 6 0 1.823446 -1.410171 -0.112171 7 6 0 -0.650780 -1.265535 -0.793642 8 6 0 -0.650741 1.265635 -0.793554 9 1 0 1.821240 2.498137 -0.094922 10 1 0 3.751094 1.241446 0.843473 11 1 0 3.751043 -1.241603 0.843400 12 1 0 1.821139 -2.498158 -0.095074 13 1 0 -0.993522 -1.229533 -1.842505 14 1 0 -0.993489 1.229722 -1.842415 15 16 0 -1.638943 0.000003 0.201976 16 8 0 -3.029434 0.000009 -0.190157 17 8 0 -1.377687 -0.000051 1.627197 18 1 0 -0.757867 -2.312827 -0.492700 19 1 0 -0.757810 2.312901 -0.492520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420455 0.000000 3 C 2.441029 1.397315 0.000000 4 C 2.796901 2.415545 1.400143 0.000000 5 C 2.415543 2.796904 2.430476 1.399419 0.000000 6 C 1.397314 2.441031 2.820323 2.430475 1.400143 7 C 1.489314 2.411118 3.707545 4.241917 3.801535 8 C 2.411108 1.489313 2.570440 3.801539 4.241915 9 H 3.430493 2.161313 1.088123 2.162698 3.416017 10 H 3.885820 3.401846 2.158047 1.089346 2.159051 11 H 3.401844 3.885823 3.414699 2.159051 1.089346 12 H 2.161312 3.430494 3.908348 3.416017 2.162698 13 H 2.176431 2.868819 4.230592 4.903612 4.539149 14 H 2.868817 2.176432 3.310896 4.539155 4.903615 15 S 2.589426 2.589447 3.751757 4.606439 4.606424 16 O 3.836114 3.836140 5.054264 6.010078 6.010059 17 O 3.140885 3.140904 3.906583 4.509682 4.509666 18 H 2.181271 3.365801 4.546307 4.831602 4.107432 19 H 3.365790 2.181270 2.760953 4.107443 4.831601 6 7 8 9 10 6 C 0.000000 7 C 2.570431 0.000000 8 C 3.707536 2.531170 0.000000 9 H 3.908348 4.556789 2.849182 0.000000 10 H 3.414698 5.323683 4.696445 2.486804 0.000000 11 H 2.158046 4.696437 5.323680 4.311641 2.483049 12 H 1.088124 2.849165 4.556776 4.996296 4.311640 13 H 3.310890 1.104030 2.728308 4.987230 5.985950 14 H 4.230591 2.728311 1.104027 3.547578 5.452082 15 S 3.751721 1.889260 1.889298 4.278047 5.568231 16 O 5.054219 2.761121 2.761173 5.456991 6.970303 17 O 3.906545 2.826713 2.826738 4.409056 5.334786 18 H 2.760936 1.094923 3.592685 5.473153 5.894824 19 H 4.546297 3.592678 1.094921 2.616084 4.823185 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452075 3.547568 0.000000 14 H 5.985953 4.987226 2.459256 0.000000 15 S 5.568209 4.277992 2.471483 2.471509 0.000000 16 O 6.970273 5.456916 2.896026 2.896070 1.444726 17 O 5.334760 4.408996 3.701087 3.701103 1.448969 18 H 4.823169 2.616052 1.746720 3.798277 2.570613 19 H 5.894823 5.473138 3.798271 1.746722 2.570646 16 17 18 19 16 O 0.000000 17 O 2.455818 0.000000 18 H 3.255881 3.197981 0.000000 19 H 3.255943 3.197999 4.625729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889444 0.7346508 0.6772670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1611438805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692503243700E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526299 -0.000477885 0.008941347 2 6 -0.003527392 0.000476086 0.008942054 3 6 -0.001177013 0.000804749 -0.002138309 4 6 0.000587398 -0.000608630 -0.003376901 5 6 0.000587956 0.000609081 -0.003376610 6 6 -0.001175715 -0.000805084 -0.002138274 7 6 -0.011301449 0.006120063 0.017927791 8 6 -0.011305469 -0.006125508 0.017930748 9 1 0.000049726 0.000066604 -0.000277497 10 1 0.000012908 0.000037400 -0.000310519 11 1 0.000012977 -0.000037302 -0.000310473 12 1 0.000049879 -0.000066633 -0.000277500 13 1 0.000062382 -0.001374263 0.001054109 14 1 0.000062251 0.001373939 0.001054398 15 16 0.021107006 0.000005362 -0.030436141 16 8 0.007416220 0.000001562 -0.003800267 17 8 0.004560673 0.000000954 -0.014644943 18 1 -0.001247846 0.000756686 0.002618408 19 1 -0.001248192 -0.000757182 0.002618575 ------------------------------------------------------------------- Cartesian Forces: Max 0.030436141 RMS 0.007129186 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979564 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15241 # 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 0.714739 -0.710580 -0.594578 2 6 0 0.714763 0.710634 -0.594531 3 6 0 1.822536 1.410835 -0.113716 4 6 0 2.909563 0.699220 0.411322 5 6 0 2.909535 -0.699316 0.411280 6 6 0 1.822481 -1.410855 -0.113802 7 6 0 -0.659231 -1.261623 -0.779386 8 6 0 -0.659196 1.261719 -0.779295 9 1 0 1.821760 2.498818 -0.097817 10 1 0 3.751439 1.241732 0.839921 11 1 0 3.751388 -1.241888 0.839849 12 1 0 1.821661 -2.498839 -0.097969 13 1 0 -0.993266 -1.243730 -1.832586 14 1 0 -0.993234 1.243916 -1.832493 15 16 0 -1.633023 0.000005 0.193054 16 8 0 -3.025079 0.000010 -0.192937 17 8 0 -1.374604 -0.000050 1.618344 18 1 0 -0.769019 -2.306409 -0.466930 19 1 0 -0.768964 2.306478 -0.466749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421214 0.000000 3 C 2.441074 1.395932 0.000000 4 C 2.795822 2.414336 1.401317 0.000000 5 C 2.414334 2.795826 2.431034 1.398536 0.000000 6 C 1.395931 2.441077 2.821690 2.431033 1.401316 7 C 1.491843 2.410773 3.707333 4.242521 3.803941 8 C 2.410764 1.491843 2.573756 3.803947 4.242519 9 H 3.431108 2.160965 1.088099 2.163582 3.416210 10 H 3.884695 3.400165 2.158399 1.089391 2.158750 11 H 3.400163 3.884698 3.415655 2.158751 1.089390 12 H 2.160964 3.431109 3.909706 3.416210 2.163582 13 H 2.175820 2.875705 4.234379 4.903290 4.534664 14 H 2.875702 2.175820 3.303123 4.534669 4.903293 15 S 2.576292 2.576312 3.745055 4.601264 4.601251 16 O 3.827857 3.827881 5.049363 6.006163 6.006145 17 O 3.125257 3.125275 3.900299 4.505548 4.505532 18 H 2.182773 3.364585 4.545197 4.830848 4.109228 19 H 3.364573 2.182772 2.764540 4.109239 4.830848 6 7 8 9 10 6 C 0.000000 7 C 2.573745 0.000000 8 C 3.707324 2.523343 0.000000 9 H 3.909706 4.556399 2.854815 0.000000 10 H 3.415653 5.323810 4.698506 2.486619 0.000000 11 H 2.158398 4.698497 5.323807 4.312257 2.483620 12 H 1.088099 2.854795 4.556386 4.997657 4.312256 13 H 3.303116 1.105047 2.738302 4.994042 5.985987 14 H 4.234378 2.738306 1.105045 3.536676 5.445524 15 S 3.745022 1.866980 1.867011 4.273664 5.563520 16 O 5.049320 2.744609 2.744655 5.453892 6.966338 17 O 3.900263 2.802220 2.802240 4.405257 5.331442 18 H 2.764522 1.096019 3.583458 5.471616 5.893361 19 H 4.545187 3.583452 1.096018 2.623921 4.824429 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445516 3.536666 0.000000 14 H 5.985990 4.994038 2.487645 0.000000 15 S 5.563499 4.273611 2.461582 2.461603 0.000000 16 O 6.966309 5.453820 2.891989 2.892030 1.444579 17 O 5.331417 4.405200 3.687964 3.687977 1.448528 18 H 4.824412 2.623886 1.744875 3.810491 2.549829 19 H 5.893359 5.471600 3.810485 1.744877 2.549854 16 17 18 19 16 O 0.000000 17 O 2.450471 0.000000 18 H 3.237970 3.167712 0.000000 19 H 3.238027 3.167725 4.612887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063590 0.7373168 0.6783285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5378393146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723048981187E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003532957 -0.000427360 0.008526494 2 6 -0.003534072 0.000425515 0.008527259 3 6 -0.001063376 0.000769628 -0.001655646 4 6 0.000498069 -0.000410656 -0.003532323 5 6 0.000498670 0.000411171 -0.003532014 6 6 -0.001061977 -0.000770016 -0.001655666 7 6 -0.008343762 0.002979928 0.015048415 8 6 -0.008347168 -0.002984590 0.015051252 9 1 0.000050144 0.000063896 -0.000284165 10 1 0.000053935 0.000020184 -0.000378222 11 1 0.000054010 -0.000020073 -0.000378165 12 1 0.000050313 -0.000063925 -0.000284172 13 1 0.000024965 -0.001392770 0.000995062 14 1 0.000024816 0.001392466 0.000995353 15 16 0.015518271 0.000004432 -0.024768773 16 8 0.006056999 0.000001648 -0.004755889 17 8 0.004928665 0.000000949 -0.012710077 18 1 -0.000937633 0.000535327 0.002395567 19 1 -0.000937912 -0.000535754 0.002395712 ------------------------------------------------------------------- Cartesian Forces: Max 0.024768773 RMS 0.005826634 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351138 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39643 # 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 0.711153 -0.710979 -0.586020 2 6 0 0.711176 0.711031 -0.585972 3 6 0 1.821495 1.411600 -0.115178 4 6 0 2.910076 0.698865 0.407600 5 6 0 2.910049 -0.698961 0.407559 6 6 0 1.821442 -1.411620 -0.115264 7 6 0 -0.666477 -1.259970 -0.765166 8 6 0 -0.666444 1.260062 -0.765072 9 1 0 1.822378 2.499585 -0.101292 10 1 0 3.752384 1.241881 0.834823 11 1 0 3.752334 -1.242036 0.834751 12 1 0 1.822280 -2.499606 -0.101444 13 1 0 -0.993119 -1.260977 -1.821626 14 1 0 -0.993089 1.261159 -1.821530 15 16 0 -1.628025 0.000006 0.184483 16 8 0 -3.020939 0.000012 -0.196987 17 8 0 -1.370696 -0.000049 1.609284 18 1 0 -0.778615 -2.301398 -0.438836 19 1 0 -0.778564 2.301462 -0.438652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441289 1.394723 0.000000 4 C 2.794674 2.412985 1.402247 0.000000 5 C 2.412983 2.794677 2.431598 1.397826 0.000000 6 C 1.394722 2.441291 2.823220 2.431597 1.402246 7 C 1.493770 2.411406 3.708068 4.243129 3.805463 8 C 2.411397 1.493770 2.575882 3.805470 4.243128 9 H 3.431837 2.160697 1.088074 2.164405 3.416526 10 H 3.883496 3.398442 2.158619 1.089435 2.158460 11 H 3.398439 3.883499 3.416473 2.158461 1.089435 12 H 2.160696 3.431838 3.911231 3.416526 2.164405 13 H 2.175721 2.884489 4.239892 4.903607 4.529884 14 H 2.884486 2.175721 3.294868 4.529889 4.903610 15 S 2.563382 2.563399 3.739195 4.597015 4.597002 16 O 3.819080 3.819102 5.044645 6.002572 6.002554 17 O 3.107873 3.107889 3.893149 4.500838 4.500822 18 H 2.184148 3.363904 4.544412 4.829542 4.109797 19 H 3.363893 2.184147 2.767092 4.109808 4.829542 6 7 8 9 10 6 C 0.000000 7 C 2.575870 0.000000 8 C 3.708060 2.520032 0.000000 9 H 3.911230 4.557343 2.858541 0.000000 10 H 3.416471 5.324054 4.699578 2.486574 0.000000 11 H 2.158618 4.699568 5.324052 4.312845 2.483917 12 H 1.088074 2.858520 4.557330 4.999192 4.312844 13 H 3.294862 1.105805 2.752936 5.002839 5.986720 14 H 4.239891 2.752939 1.105804 3.524170 5.438391 15 S 3.739165 1.847687 1.847710 4.270227 5.560035 16 O 5.044604 2.730178 2.730219 5.451123 6.963101 17 O 3.893115 2.778729 2.778744 4.401132 5.328051 18 H 2.767073 1.097104 3.578129 5.470698 5.891263 19 H 4.544402 3.578124 1.097103 2.630202 4.824307 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438384 3.524160 0.000000 14 H 5.986723 5.002835 2.522136 0.000000 15 S 5.560016 4.270178 2.453092 2.453108 0.000000 16 O 6.963074 5.451055 2.888183 2.888219 1.444206 17 O 5.328027 4.401077 3.674731 3.674741 1.447852 18 H 4.824289 2.630167 1.743731 3.827487 2.531103 19 H 5.891262 5.470682 3.827482 1.743732 2.531122 16 17 18 19 16 O 0.000000 17 O 2.446613 0.000000 18 H 3.222265 3.137126 0.000000 19 H 3.222316 3.137135 4.602860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225430 0.7399994 0.6791976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8897366834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748395601040E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003347717 -0.000367376 0.007933746 2 6 -0.003348787 0.000365541 0.007934511 3 6 -0.000940551 0.000688675 -0.001177473 4 6 0.000494093 -0.000265247 -0.003619112 5 6 0.000494724 0.000265820 -0.003618803 6 6 -0.000939095 -0.000689099 -0.001177561 7 6 -0.005695150 0.000274601 0.012271482 8 6 -0.005697789 -0.000278318 0.012273959 9 1 0.000047687 0.000056410 -0.000274810 10 1 0.000097377 0.000005669 -0.000441599 11 1 0.000097456 -0.000005546 -0.000441536 12 1 0.000047871 -0.000056440 -0.000274822 13 1 0.000035201 -0.001391668 0.000906279 14 1 0.000035059 0.001391408 0.000906550 15 16 0.010247246 0.000003328 -0.019348552 16 8 0.004596583 0.000001693 -0.005573940 17 8 0.005036929 0.000000897 -0.010546911 18 1 -0.000630464 0.000341200 0.002134234 19 1 -0.000630671 -0.000341549 0.002134357 ------------------------------------------------------------------- Cartesian Forces: Max 0.019348552 RMS 0.004648337 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843688 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64031 # 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 0.707145 -0.711380 -0.576502 2 6 0 0.707166 0.711430 -0.576453 3 6 0 1.820406 1.412404 -0.116366 4 6 0 2.910759 0.698586 0.403028 5 6 0 2.910732 -0.698681 0.402987 6 6 0 1.820355 -1.412425 -0.116452 7 6 0 -0.672227 -1.260902 -0.751234 8 6 0 -0.672198 1.260990 -0.751138 9 1 0 1.823072 2.500391 -0.105209 10 1 0 3.754190 1.241881 0.827778 11 1 0 3.754141 -1.242034 0.827707 12 1 0 1.822978 -2.500413 -0.105362 13 1 0 -0.992580 -1.281570 -1.809879 14 1 0 -0.992552 1.281749 -1.809779 15 16 0 -1.624289 0.000007 0.176511 16 8 0 -3.017291 0.000013 -0.202563 17 8 0 -1.366020 -0.000048 1.600367 18 1 0 -0.785919 -2.298081 -0.408821 19 1 0 -0.785870 2.298140 -0.408636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441625 1.393682 0.000000 4 C 2.793456 2.411508 1.402916 0.000000 5 C 2.411505 2.793460 2.432122 1.397268 0.000000 6 C 1.393680 2.441628 2.824828 2.432120 1.402915 7 C 1.495050 2.413165 3.709831 4.243784 3.806037 8 C 2.413157 1.495050 2.576614 3.806044 4.243784 9 H 3.432621 2.160486 1.088048 2.165148 3.416918 10 H 3.882231 3.396704 2.158704 1.089476 2.158159 11 H 3.396702 3.882234 3.417110 2.158160 1.089476 12 H 2.160484 3.432622 3.912832 3.416917 2.165148 13 H 2.176097 2.895258 4.247160 4.904490 4.524641 14 H 2.895256 2.176097 3.285948 4.524647 4.904494 15 S 2.551212 2.551226 3.734510 4.594124 4.594112 16 O 3.810161 3.810182 5.040396 5.999709 5.999693 17 O 3.089136 3.089150 3.885293 4.495837 4.495822 18 H 2.185171 3.363712 4.543804 4.827477 4.108813 19 H 3.363701 2.185170 2.768145 4.108824 4.827477 6 7 8 9 10 6 C 0.000000 7 C 2.576601 0.000000 8 C 3.709823 2.521892 0.000000 9 H 3.912832 4.559736 2.860019 0.000000 10 H 3.417108 5.324507 4.699601 2.486670 0.000000 11 H 2.158704 4.699591 5.324505 4.313363 2.483915 12 H 1.088048 2.859997 4.559723 5.000803 4.313362 13 H 3.285942 1.106246 2.772758 5.013683 5.988060 14 H 4.247160 2.772760 1.106245 3.509756 5.430456 15 S 3.734482 1.832218 1.832235 4.267971 5.558276 16 O 5.040358 2.718505 2.718539 5.448897 6.961091 17 O 3.885261 2.757014 2.757024 4.396760 5.325020 18 H 2.768127 1.098140 3.577303 5.470315 5.888387 19 H 4.543795 3.577299 1.098139 2.634303 4.822505 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430450 3.509746 0.000000 14 H 5.988064 5.013680 2.563319 0.000000 15 S 5.558258 4.267926 2.446884 2.446896 0.000000 16 O 6.961065 5.448832 2.885372 2.885404 1.443659 17 O 5.324996 4.396708 3.662176 3.662182 1.447090 18 H 4.822487 2.634268 1.743263 3.849748 2.515290 19 H 5.888385 5.470299 3.849745 1.743264 2.515304 16 17 18 19 16 O 0.000000 17 O 2.444842 0.000000 18 H 3.209797 3.107138 0.000000 19 H 3.209843 3.107143 4.596221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368527 0.7425784 0.6797856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1982008645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769305392685E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997004 -0.000301579 0.007182405 2 6 -0.002997955 0.000299822 0.007183088 3 6 -0.000792643 0.000572142 -0.000732501 4 6 0.000589468 -0.000165950 -0.003630638 5 6 0.000590106 0.000166568 -0.003630361 6 6 -0.000791197 -0.000572574 -0.000732660 7 6 -0.003575862 -0.001662698 0.009843934 8 6 -0.003577694 0.001659935 0.009845888 9 1 0.000042425 0.000045285 -0.000245531 10 1 0.000139787 -0.000004813 -0.000493264 11 1 0.000139868 0.000004943 -0.000493203 12 1 0.000042617 -0.000045313 -0.000245552 13 1 0.000072628 -0.001348310 0.000806596 14 1 0.000072514 0.001348110 0.000806830 15 16 0.005777654 0.000002222 -0.014628369 16 8 0.003190592 0.000001685 -0.006159094 17 8 0.004800597 0.000000800 -0.008378917 18 1 -0.000362883 0.000197018 0.001850624 19 1 -0.000363018 -0.000197294 0.001850725 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628369 RMS 0.003694258 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450762 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88409 # 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 0.702950 -0.711758 -0.566298 2 6 0 0.702970 0.711805 -0.566248 3 6 0 1.819349 1.413180 -0.117165 4 6 0 2.911795 0.698371 0.397578 5 6 0 2.911770 -0.698465 0.397538 6 6 0 1.819300 -1.413202 -0.117252 7 6 0 -0.676399 -1.264232 -0.737810 8 6 0 -0.676372 1.264316 -0.737712 9 1 0 1.823795 2.501161 -0.109200 10 1 0 3.757101 1.241749 0.818571 11 1 0 3.757054 -1.241899 0.818502 12 1 0 1.823703 -2.501184 -0.109354 13 1 0 -0.991250 -1.305014 -1.797654 14 1 0 -0.991224 1.305190 -1.797551 15 16 0 -1.622028 0.000008 0.169349 16 8 0 -3.014392 0.000015 -0.209749 17 8 0 -1.360897 -0.000048 1.592004 18 1 0 -0.790532 -2.296395 -0.377803 19 1 0 -0.790485 2.296450 -0.377616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442013 1.392805 0.000000 4 C 2.792225 2.409990 1.403335 0.000000 5 C 2.409988 2.792229 2.432559 1.396836 0.000000 6 C 1.392804 2.442016 2.826381 2.432557 1.403334 7 C 1.495743 2.415950 3.712478 4.244533 3.805793 8 C 2.415943 1.495745 2.576017 3.805801 4.244533 9 H 3.433378 2.160309 1.088020 2.165784 3.417321 10 H 3.880965 3.395038 2.158674 1.089512 2.157842 11 H 3.395036 3.880969 3.417545 2.157843 1.089512 12 H 2.160308 3.433379 3.914374 3.417320 2.165785 13 H 2.176811 2.907628 4.255830 4.905747 4.518886 14 H 2.907626 2.176810 3.276382 4.518891 4.905752 15 S 2.540336 2.540349 3.731249 4.592968 4.592957 16 O 3.801628 3.801646 5.036929 5.998019 5.998005 17 O 3.069896 3.069908 3.877169 4.491140 4.491127 18 H 2.185655 3.363826 4.543166 4.824631 4.106284 19 H 3.363817 2.185655 2.767532 4.106295 4.824631 6 7 8 9 10 6 C 0.000000 7 C 2.576004 0.000000 8 C 3.712472 2.528548 0.000000 9 H 3.914374 4.563366 2.859308 0.000000 10 H 3.417543 5.325241 4.698746 2.486877 0.000000 11 H 2.158674 4.698735 5.325240 4.313771 2.483647 12 H 1.088020 2.859287 4.563354 5.002345 4.313770 13 H 3.276377 1.106374 2.797156 5.026164 5.989781 14 H 4.255831 2.797158 1.106373 3.493595 5.421689 15 S 3.731225 1.820839 1.820851 4.266972 5.558637 16 O 5.036895 2.709867 2.709896 5.447374 6.960780 17 O 3.877140 2.737652 2.737657 4.392312 5.322984 18 H 2.767514 1.099087 3.580674 5.470228 5.884788 19 H 4.543157 3.580672 1.099086 2.635984 4.819107 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 5.421683 3.493586 0.000000 14 H 5.989786 5.026162 2.610204 0.000000 15 S 5.558620 4.266931 2.443371 2.443380 0.000000 16 O 6.960756 5.447315 2.884033 2.884060 1.443049 17 O 5.322962 4.392264 3.650940 3.650943 1.446423 18 H 4.819091 2.635949 1.743302 3.876516 2.502844 19 H 5.884787 5.470213 3.876513 1.743303 2.502854 16 17 18 19 16 O 0.000000 17 O 2.445478 0.000000 18 H 3.201139 3.078744 0.000000 19 H 3.201180 3.078745 4.592844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489630 0.7448975 0.6800201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4490762174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786722038631E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538262 -0.000235592 0.006337014 2 6 -0.002539044 0.000233977 0.006337554 3 6 -0.000613078 0.000438326 -0.000352766 4 6 0.000774159 -0.000102666 -0.003574911 5 6 0.000774769 0.000103309 -0.003574696 6 6 -0.000611721 -0.000438732 -0.000352989 7 6 -0.002094380 -0.002684399 0.007924295 8 6 -0.002095510 0.002682430 0.007925695 9 1 0.000035167 0.000032876 -0.000197465 10 1 0.000176463 -0.000010761 -0.000526694 11 1 0.000176544 0.000010893 -0.000526642 12 1 0.000035358 -0.000032901 -0.000197495 13 1 0.000112072 -0.001250597 0.000711824 14 1 0.000111997 0.001250457 0.000712013 15 16 0.002435401 0.000001306 -0.010891174 16 8 0.002005646 0.000001620 -0.006447418 17 8 0.004187755 0.000000670 -0.006445622 18 1 -0.000166630 0.000111769 0.001569698 19 1 -0.000166706 -0.000111985 0.001569777 ------------------------------------------------------------------- Cartesian Forces: Max 0.010891174 RMS 0.002989380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198295 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12793 # 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 0.698848 -0.712091 -0.555755 2 6 0 0.698867 0.712135 -0.555705 3 6 0 1.818443 1.413863 -0.117511 4 6 0 2.913407 0.698204 0.391275 5 6 0 2.913383 -0.698296 0.391235 6 6 0 1.818396 -1.413885 -0.117598 7 6 0 -0.679211 -1.269242 -0.724906 8 6 0 -0.679186 1.269323 -0.724805 9 1 0 1.824490 2.501829 -0.112758 10 1 0 3.761280 1.241534 0.807215 11 1 0 3.761234 -1.241681 0.807146 12 1 0 1.824403 -2.501852 -0.112912 13 1 0 -0.989016 -1.330153 -1.785154 14 1 0 -0.988991 1.330327 -1.785047 15 16 0 -1.621208 0.000009 0.163049 16 8 0 -3.012341 0.000017 -0.218433 17 8 0 -1.355892 -0.000047 1.584463 18 1 0 -0.792714 -2.295858 -0.346735 19 1 0 -0.792668 2.295908 -0.346546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442382 1.392080 0.000000 4 C 2.791070 2.408558 1.403559 0.000000 5 C 2.408556 2.791074 2.432886 1.396500 0.000000 6 C 1.392079 2.442385 2.827749 2.432883 1.403558 7 C 1.496020 2.419418 3.715678 4.245422 3.805060 8 C 2.419413 1.496022 2.574461 3.805067 4.245423 9 H 3.434035 2.160146 1.087993 2.166299 3.417674 10 H 3.879797 3.393550 2.158571 1.089542 2.157524 11 H 3.393549 3.879801 3.417798 2.157525 1.089542 12 H 2.160145 3.434037 3.915722 3.417673 2.166299 13 H 2.177684 2.920863 4.265265 4.907136 4.512719 14 H 2.920862 2.177684 3.266396 4.512723 4.907142 15 S 2.531092 2.531102 3.729464 4.593724 4.593715 16 O 3.793918 3.793933 5.034444 5.997808 5.997795 17 O 3.051147 3.051156 3.869400 4.487557 4.487545 18 H 2.185581 3.364001 4.542324 4.821244 4.102676 19 H 3.363993 2.185580 2.765567 4.102686 4.821244 6 7 8 9 10 6 C 0.000000 7 C 2.574449 0.000000 8 C 3.715672 2.538565 0.000000 9 H 3.915722 4.567737 2.856933 0.000000 10 H 3.417796 5.326289 4.697402 2.487136 0.000000 11 H 2.158570 4.697393 5.326288 4.314055 2.483215 12 H 1.087993 2.856912 4.567727 5.003680 4.314054 13 H 3.266392 1.106262 2.824467 5.039525 5.991599 14 H 4.265268 2.824469 1.106261 3.476298 5.412280 15 S 3.729442 1.812959 1.812967 4.267084 5.561251 16 O 5.034412 2.703891 2.703917 5.446574 6.962417 17 O 3.869374 2.720650 2.720653 4.388026 5.322695 18 H 2.765551 1.099926 3.586968 5.470128 5.880782 19 H 4.542317 3.586966 1.099925 2.635636 4.814697 11 12 13 14 15 11 H 0.000000 12 H 2.487137 0.000000 13 H 5.412275 3.476291 0.000000 14 H 5.991605 5.039526 2.660481 0.000000 15 S 5.561236 4.267048 2.442231 2.442237 0.000000 16 O 6.962395 5.446520 2.884062 2.884086 1.442491 17 O 5.322674 4.387982 3.641167 3.641168 1.445963 18 H 4.814683 2.635603 1.743608 3.905955 2.493449 19 H 5.880780 5.470114 3.905953 1.743609 2.493456 16 17 18 19 16 O 0.000000 17 O 2.448317 0.000000 18 H 3.195974 3.052448 0.000000 19 H 3.196010 3.052446 4.591766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591511 0.7468237 0.6798729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6404452351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801441509412E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002041760 -0.000177007 0.005484244 2 6 -0.002042352 0.000175576 0.005484614 3 6 -0.000409060 0.000307065 -0.000058243 4 6 0.001011777 -0.000064208 -0.003472949 5 6 0.001012334 0.000064851 -0.003472827 6 6 -0.000407854 -0.000307413 -0.000058505 7 6 -0.001179220 -0.002928974 0.006497257 8 6 -0.001179834 0.002927558 0.006498174 9 1 0.000027775 0.000021664 -0.000138186 10 1 0.000203922 -0.000012896 -0.000540097 11 1 0.000203997 0.000013021 -0.000540062 12 1 0.000027952 -0.000021687 -0.000138224 13 1 0.000136910 -0.001106389 0.000628732 14 1 0.000136869 0.001106293 0.000628882 15 16 0.000215284 0.000000686 -0.008113716 16 8 0.001131651 0.000001505 -0.006445933 17 8 0.003248984 0.000000527 -0.004867986 18 1 -0.000048671 0.000075028 0.001312386 19 1 -0.000048704 -0.000075201 0.001312440 ------------------------------------------------------------------- Cartesian Forces: Max 0.008113716 RMS 0.002478143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005019776 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37191 # 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 0.695065 -0.712371 -0.545118 2 6 0 0.695083 0.712412 -0.545068 3 6 0 1.817816 1.414410 -0.117396 4 6 0 2.915812 0.698068 0.384124 5 6 0 2.915788 -0.698159 0.384084 6 6 0 1.817771 -1.414433 -0.117484 7 6 0 -0.681034 -1.275058 -0.712359 8 6 0 -0.681009 1.275136 -0.712256 9 1 0 1.825140 2.502354 -0.115422 10 1 0 3.766812 1.241296 0.793821 11 1 0 3.766768 -1.241441 0.793753 12 1 0 1.825057 -2.502377 -0.115577 13 1 0 -0.986011 -1.355702 -1.772429 14 1 0 -0.985987 1.355874 -1.772319 15 16 0 -1.621625 0.000009 0.157534 16 8 0 -3.011065 0.000020 -0.228425 17 8 0 -1.351693 -0.000046 1.577823 18 1 0 -0.793176 -2.295830 -0.316239 19 1 0 -0.793130 2.295877 -0.316049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442686 1.391486 0.000000 4 C 2.790080 2.407330 1.403661 0.000000 5 C 2.407329 2.790084 2.433100 1.396228 0.000000 6 C 1.391485 2.442689 2.828843 2.433098 1.403660 7 C 1.496073 2.423164 3.719068 4.246505 3.804225 8 C 2.423159 1.496075 2.572428 3.804232 4.246506 9 H 3.434554 2.159980 1.087970 2.166693 3.417939 10 H 3.878814 3.392324 2.158442 1.089564 2.157223 11 H 3.392322 3.878818 3.417916 2.157224 1.089564 12 H 2.159979 3.434556 3.916795 3.417938 2.166693 13 H 2.178573 2.934210 4.274821 4.908453 4.506323 14 H 2.934211 2.178574 3.256302 4.506327 4.908460 15 S 2.523541 2.523549 3.729057 4.596407 4.596399 16 O 3.787241 3.787255 5.032983 5.999196 5.999184 17 O 3.033728 3.033736 3.862673 4.485964 4.485952 18 H 2.185083 3.364045 4.541222 4.817730 4.098709 19 H 3.364038 2.185083 2.762877 4.098718 4.817729 6 7 8 9 10 6 C 0.000000 7 C 2.572417 0.000000 8 C 3.719064 2.550194 0.000000 9 H 3.916794 4.572317 2.853605 0.000000 10 H 3.417914 5.327659 4.696012 2.487384 0.000000 11 H 2.158441 4.696003 5.327659 4.314222 2.482737 12 H 1.087970 2.853586 4.572308 5.004731 4.314222 13 H 3.256299 1.106012 2.852771 5.053002 5.993276 14 H 4.274826 2.852773 1.106012 3.458635 5.402527 15 S 3.729038 1.807545 1.807551 4.268070 5.566049 16 O 5.032955 2.699825 2.699847 5.446405 6.966015 17 O 3.862649 2.705618 2.705618 4.384216 5.324911 18 H 2.762862 1.100665 3.594609 5.469778 5.876817 19 H 4.541215 3.594607 1.100664 2.634051 4.810096 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 H 5.402523 3.458630 0.000000 14 H 5.993283 5.053005 2.711576 0.000000 15 S 5.566035 4.268037 2.442686 2.442690 0.000000 16 O 6.965995 5.446357 2.884922 2.884942 1.442050 17 O 5.324891 4.384177 3.632591 3.632590 1.445713 18 H 4.810084 2.634022 1.743994 3.936024 2.486296 19 H 5.876814 5.469766 3.936022 1.743996 2.486300 16 17 18 19 16 O 0.000000 17 O 2.452763 0.000000 18 H 3.193379 3.028207 0.000000 19 H 3.193411 3.028202 4.591706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680708 0.7482735 0.6793480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7795016908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813995175326E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563717 -0.000130914 0.004695240 2 6 -0.001564147 0.000129681 0.004695464 3 6 -0.000196436 0.000192354 0.000148476 4 6 0.001255778 -0.000041237 -0.003347031 5 6 0.001256261 0.000041860 -0.003346994 6 6 -0.000195413 -0.000192642 0.000148187 7 6 -0.000655020 -0.002691959 0.005434879 8 6 -0.000655316 0.002690882 0.005435435 9 1 0.000022482 0.000012902 -0.000078463 10 1 0.000221263 -0.000012666 -0.000536863 11 1 0.000221333 0.000012783 -0.000536843 12 1 0.000022642 -0.000012917 -0.000078505 13 1 0.000144690 -0.000937287 0.000556045 14 1 0.000144675 0.000937217 0.000556156 15 16 -0.001124854 0.000000333 -0.006078030 16 8 0.000557020 0.000001371 -0.006220191 17 8 0.002091883 0.000000383 -0.003620862 18 1 0.000008444 0.000066922 0.001086932 19 1 0.000008434 -0.000067066 0.001086968 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220191 RMS 0.002091662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005773365 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61597 # 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 0.691759 -0.712601 -0.534511 2 6 0 0.691775 0.712640 -0.534460 3 6 0 1.817591 1.414803 -0.116862 4 6 0 2.919181 0.697952 0.376102 5 6 0 2.919159 -0.698042 0.376062 6 6 0 1.817548 -1.414827 -0.116951 7 6 0 -0.682184 -1.280962 -0.700011 8 6 0 -0.682160 1.281038 -0.699907 9 1 0 1.825787 2.502728 -0.116910 10 1 0 3.773733 1.241083 0.778511 11 1 0 3.773691 -1.241224 0.778443 12 1 0 1.825708 -2.502752 -0.117066 13 1 0 -0.982442 -1.380548 -1.759505 14 1 0 -0.982418 1.380719 -1.759392 15 16 0 -1.623042 0.000010 0.152714 16 8 0 -3.010402 0.000022 -0.239527 17 8 0 -1.349025 -0.000045 1.572121 18 1 0 -0.792647 -2.295797 -0.286717 19 1 0 -0.792602 2.295839 -0.286527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425241 0.000000 3 C 2.442904 1.391000 0.000000 4 C 2.789317 2.406382 1.403706 0.000000 5 C 2.406380 2.789321 2.433216 1.395994 0.000000 6 C 1.390999 2.442906 2.829630 2.433214 1.403705 7 C 1.496043 2.426854 3.722377 4.247817 3.803604 8 C 2.426851 1.496044 2.570328 3.803609 4.247819 9 H 3.434931 2.159802 1.087956 2.166976 3.418100 10 H 3.878076 3.391402 2.158324 1.089579 2.156958 11 H 3.391401 3.878080 3.417950 2.156958 1.089579 12 H 2.159801 3.434933 3.917563 3.418099 2.166976 13 H 2.179383 2.947062 4.283975 4.909546 4.499883 14 H 2.947064 2.179383 3.246400 4.499886 4.909553 15 S 2.517617 2.517624 3.729915 4.600958 4.600951 16 O 3.781646 3.781657 5.032511 6.002172 6.002161 17 O 3.018349 3.018356 3.857709 4.487231 4.487221 18 H 2.184347 3.363863 4.539906 4.814512 4.095070 19 H 3.363857 2.184346 2.760094 4.095077 4.814511 6 7 8 9 10 6 C 0.000000 7 C 2.570319 0.000000 8 C 3.722374 2.562001 0.000000 9 H 3.917563 4.576706 2.849949 0.000000 10 H 3.417948 5.329347 4.694922 2.487572 0.000000 11 H 2.158324 4.694915 5.329346 4.314297 2.482307 12 H 1.087956 2.849933 4.576699 5.005480 4.314297 13 H 3.246398 1.105713 2.880444 5.065975 5.994637 14 H 4.283981 2.880447 1.105712 3.441318 5.392719 15 S 3.729898 1.803675 1.803679 4.269744 5.572886 16 O 5.032487 2.696955 2.696974 5.446770 6.971451 17 O 3.857688 2.692212 2.692211 4.381339 5.330372 18 H 2.760081 1.101319 3.602316 5.469083 5.873334 19 H 4.539899 3.602315 1.101318 2.632021 4.806062 11 12 13 14 15 11 H 0.000000 12 H 2.487574 0.000000 13 H 5.392716 3.441316 0.000000 14 H 5.994644 5.065980 2.761267 0.000000 15 S 5.572874 4.269716 2.443950 2.443953 0.000000 16 O 6.971433 5.446728 2.885989 2.886007 1.441743 17 O 5.330354 4.381304 3.624901 3.624899 1.445614 18 H 4.806052 2.631995 1.744364 3.965041 2.480601 19 H 5.873330 5.469072 3.965038 1.744365 2.480604 16 17 18 19 16 O 0.000000 17 O 2.458098 0.000000 18 H 3.192405 3.005879 0.000000 19 H 3.192433 3.005872 4.591636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763258 0.7491924 0.6784567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8742144333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824753653067E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137686 -0.000097369 0.004010711 2 6 -0.001137985 0.000096332 0.004010824 3 6 0.000008394 0.000101094 0.000275595 4 6 0.001466691 -0.000027152 -0.003212315 5 6 0.001467104 0.000027733 -0.003212376 6 6 0.000009232 -0.000101320 0.000275311 7 6 -0.000353858 -0.002246355 0.004608668 8 6 -0.000353973 0.002245482 0.004608964 9 1 0.000020837 0.000006574 -0.000027742 10 1 0.000229418 -0.000011501 -0.000522702 11 1 0.000229479 0.000011610 -0.000522703 12 1 0.000020973 -0.000006587 -0.000027785 13 1 0.000141003 -0.000766014 0.000489678 14 1 0.000141002 0.000765953 0.000489761 15 16 -0.001867304 0.000000164 -0.004554169 16 8 0.000216593 0.000001219 -0.005855564 17 8 0.000841027 0.000000255 -0.002620742 18 1 0.000029525 0.000069446 0.000893287 19 1 0.000029528 -0.000069564 0.000893300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855564 RMS 0.001790863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348602 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.86001 # 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 0.689038 -0.712788 -0.524002 2 6 0 0.689054 0.712824 -0.523950 3 6 0 1.817873 1.415045 -0.115990 4 6 0 2.923603 0.697847 0.367201 5 6 0 2.923581 -0.697935 0.367161 6 6 0 1.817832 -1.415069 -0.116079 7 6 0 -0.682845 -1.286474 -0.687832 8 6 0 -0.682821 1.286548 -0.687728 9 1 0 1.826535 2.502961 -0.117166 10 1 0 3.782006 1.240922 0.761431 11 1 0 3.781966 -1.241060 0.761363 12 1 0 1.826460 -2.502985 -0.117324 13 1 0 -0.978475 -1.403790 -1.746508 14 1 0 -0.978451 1.403958 -1.746393 15 16 0 -1.625250 0.000010 0.148556 16 8 0 -3.010176 0.000024 -0.251529 17 8 0 -1.348588 -0.000045 1.567441 18 1 0 -0.791642 -2.295476 -0.258590 19 1 0 -0.791596 2.295516 -0.258399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443034 1.390604 0.000000 4 C 2.788801 2.405739 1.403739 0.000000 5 C 2.405738 2.788805 2.433251 1.395782 0.000000 6 C 1.390603 2.443037 2.830114 2.433249 1.403739 7 C 1.496002 2.430259 3.725427 4.249364 3.803380 8 C 2.430257 1.496003 2.568437 3.803385 4.249365 9 H 3.435179 2.159612 1.087951 2.167165 3.418160 10 H 3.877598 3.390788 2.158241 1.089589 2.156736 11 H 3.390787 3.877602 3.417938 2.156736 1.089589 12 H 2.159612 3.435180 3.918040 3.418159 2.167165 13 H 2.180047 2.958944 4.292316 4.910280 4.493536 14 H 2.958948 2.180047 3.236938 4.493539 4.910287 15 S 2.513233 2.513239 3.731944 4.607259 4.607253 16 O 3.777105 3.777115 5.032962 6.006622 6.006613 17 O 3.005670 3.005675 3.855242 4.492131 4.492121 18 H 2.183520 3.363442 4.538488 4.811927 4.092259 19 H 3.363437 2.183519 2.757687 4.092264 4.811924 6 7 8 9 10 6 C 0.000000 7 C 2.568429 0.000000 8 C 3.725425 2.573023 0.000000 9 H 3.918040 4.580662 2.846413 0.000000 10 H 3.417937 5.331322 4.694339 2.487678 0.000000 11 H 2.158241 4.694334 5.331322 4.314303 2.481982 12 H 1.087951 2.846400 4.580657 5.005946 4.314303 13 H 3.236937 1.105420 2.906260 5.077946 5.995535 14 H 4.292323 2.906263 1.105420 3.424928 5.383095 15 S 3.731929 1.800753 1.800756 4.272024 5.581567 16 O 5.032941 2.694792 2.694809 5.447615 6.978513 17 O 3.855224 2.680367 2.680364 4.379993 5.339723 18 H 2.757677 1.101894 3.609280 5.468075 5.870673 19 H 4.538481 3.609278 1.101894 2.630131 4.803130 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 5.383093 3.424928 0.000000 14 H 5.995543 5.077952 2.807748 0.000000 15 S 5.581556 4.271999 2.445452 2.445455 0.000000 16 O 6.978498 5.447579 2.886774 2.886789 1.441558 17 O 5.339706 4.379962 3.617974 3.617972 1.445606 18 H 4.803122 2.630109 1.744681 3.991776 2.475869 19 H 5.870669 5.468064 3.991773 1.744682 2.475871 16 17 18 19 16 O 0.000000 17 O 2.463641 0.000000 18 H 3.192376 2.985562 0.000000 19 H 3.192401 2.985553 4.590992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842486 0.7495427 0.6772137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9293044686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834044656175E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779112 -0.000073274 0.003445260 2 6 -0.000779312 0.000072411 0.003445299 3 6 0.000192817 0.000034925 0.000335556 4 6 0.001620644 -0.000017708 -0.003076556 5 6 0.001620990 0.000018240 -0.003076677 6 6 0.000193491 -0.000035091 0.000335287 7 6 -0.000164609 -0.001768240 0.003941136 8 6 -0.000164635 0.001767504 0.003941257 9 1 0.000023095 0.000002133 0.000008564 10 1 0.000230055 -0.000010347 -0.000502789 11 1 0.000230108 0.000010437 -0.000502806 12 1 0.000023207 -0.000002144 0.000008523 13 1 0.000132097 -0.000609283 0.000427069 14 1 0.000132102 0.000609223 0.000427122 15 16 -0.002234251 0.000000094 -0.003381957 16 8 0.000039955 0.000001067 -0.005431720 17 8 -0.000384408 0.000000149 -0.001802748 18 1 0.000033879 0.000071337 0.000730095 19 1 0.000033885 -0.000071432 0.000730088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431720 RMS 0.001561543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618956 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10400 # 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 0.686970 -0.712935 -0.513660 2 6 0 0.686986 0.712968 -0.513609 3 6 0 1.818732 1.415156 -0.114900 4 6 0 2.929036 0.697750 0.357497 5 6 0 2.929016 -0.697837 0.357456 6 6 0 1.818693 -1.415181 -0.114990 7 6 0 -0.683095 -1.291315 -0.675917 8 6 0 -0.683071 1.291387 -0.675813 9 1 0 1.827516 2.503075 -0.116374 10 1 0 3.791472 1.240820 0.742847 11 1 0 3.791434 -1.240955 0.742777 12 1 0 1.827446 -2.503099 -0.116533 13 1 0 -0.974225 -1.424733 -1.733672 14 1 0 -0.974201 1.424899 -1.733555 15 16 0 -1.628054 0.000010 0.145071 16 8 0 -3.010213 0.000027 -0.264175 17 8 0 -1.350915 -0.000045 1.563899 18 1 0 -0.790444 -2.294797 -0.232333 19 1 0 -0.790398 2.294833 -0.232143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443085 1.390282 0.000000 4 C 2.788513 2.405378 1.403782 0.000000 5 C 2.405377 2.788516 2.433226 1.395587 0.000000 6 C 1.390282 2.443088 2.830337 2.433225 1.403782 7 C 1.495971 2.433232 3.728118 4.251096 3.803606 8 C 2.433231 1.495972 2.566897 3.803610 4.251097 9 H 3.435316 2.159418 1.087955 2.167278 3.418136 10 H 3.877357 3.390448 2.158199 1.089593 2.156559 11 H 3.390447 3.877360 3.417907 2.156559 1.089593 12 H 2.159417 3.435318 3.918265 3.418135 2.167278 13 H 2.180517 2.969502 4.299535 4.910536 4.487369 14 H 2.969506 2.180517 3.228098 4.487372 4.910544 15 S 2.510290 2.510295 3.735045 4.615088 4.615082 16 O 3.773555 3.773563 5.034241 6.012318 6.012310 17 O 2.996238 2.996242 3.855881 4.501145 4.501136 18 H 2.182701 3.362821 4.537107 4.810173 4.090539 19 H 3.362817 2.182701 2.755927 4.090542 4.810170 6 7 8 9 10 6 C 0.000000 7 C 2.566890 0.000000 8 C 3.728117 2.582702 0.000000 9 H 3.918265 4.584065 2.843274 0.000000 10 H 3.417905 5.333511 4.694324 2.487703 0.000000 11 H 2.158199 4.694320 5.333511 4.314263 2.481774 12 H 1.087955 2.843263 4.584061 5.006174 4.314263 13 H 3.228098 1.105170 2.929359 5.088524 5.995847 14 H 4.299542 2.929362 1.105170 3.409891 5.373833 15 S 3.735032 1.798469 1.798471 4.274887 5.591798 16 O 5.034223 2.693060 2.693074 5.448919 6.986885 17 O 3.855865 2.670232 2.670228 4.380793 5.353318 18 H 2.755919 1.102391 3.615096 5.466876 5.869030 19 H 4.537101 3.615095 1.102391 2.628734 4.801570 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 5.373833 3.409893 0.000000 14 H 5.995855 5.088532 2.849632 0.000000 15 S 5.591788 4.274865 2.446846 2.446849 0.000000 16 O 6.986872 5.448887 2.886972 2.886985 1.441473 17 O 5.353302 4.380766 3.611869 3.611867 1.445642 18 H 4.801565 2.628715 1.744937 4.015417 2.471875 19 H 5.869024 5.466866 4.015414 1.744938 2.471876 16 17 18 19 16 O 0.000000 17 O 2.468830 0.000000 18 H 3.192899 2.967569 0.000000 19 H 3.192920 2.967559 4.589630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919034 0.7493156 0.6756496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9472433165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842194333430E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491524 -0.000055285 0.002995379 2 6 -0.000491664 0.000054576 0.002995385 3 6 0.000348769 -0.000008285 0.000342807 4 6 0.001710988 -0.000010603 -0.002943246 5 6 0.001711278 0.000011073 -0.002943408 6 6 0.000349300 0.000008161 0.000342561 7 6 -0.000031236 -0.001344351 0.003400514 8 6 -0.000031224 0.001343719 0.003400511 9 1 0.000028293 -0.000000930 0.000029660 10 1 0.000225139 -0.000009545 -0.000480476 11 1 0.000225185 0.000009623 -0.000480503 12 1 0.000028383 0.000000921 0.000029622 13 1 0.000121851 -0.000476615 0.000368673 14 1 0.000121858 0.000476554 0.000368705 15 16 -0.002376820 0.000000073 -0.002469385 16 8 -0.000029236 0.000000920 -0.005011960 17 8 -0.001484095 0.000000068 -0.001138729 18 1 0.000032376 0.000068417 0.000596955 19 1 0.000032380 -0.000068492 0.000596934 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011960 RMS 0.001397056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006470895 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34795 # 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 0.685568 -0.713045 -0.503576 2 6 0 0.685583 0.713076 -0.503524 3 6 0 1.820177 1.415168 -0.113737 4 6 0 2.935307 0.697662 0.347168 5 6 0 2.935288 -0.697747 0.347127 6 6 0 1.820140 -1.415193 -0.113828 7 6 0 -0.682967 -1.295369 -0.664406 8 6 0 -0.682942 1.295438 -0.664302 9 1 0 1.828848 2.503099 -0.114885 10 1 0 3.801834 1.240770 0.723174 11 1 0 3.801798 -1.240902 0.723104 12 1 0 1.828781 -2.503124 -0.115045 13 1 0 -0.969785 -1.442977 -1.721257 14 1 0 -0.969761 1.443142 -1.721140 15 16 0 -1.631268 0.000010 0.142271 16 8 0 -3.010354 0.000029 -0.277182 17 8 0 -1.356210 -0.000045 1.561553 18 1 0 -0.789178 -2.293818 -0.208326 19 1 0 -0.789132 2.293851 -0.208136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443072 1.390026 0.000000 4 C 2.788402 2.405239 1.403839 0.000000 5 C 2.405238 2.788405 2.433162 1.395409 0.000000 6 C 1.390025 2.443074 2.830361 2.433161 1.403838 7 C 1.495946 2.435705 3.730412 4.252924 3.804224 8 C 2.435705 1.495947 2.565748 3.804226 4.252925 9 H 3.435367 2.159231 1.087966 2.167336 3.418052 10 H 3.877296 3.390320 2.158193 1.089594 2.156423 11 H 3.390319 3.877298 3.417869 2.156424 1.089594 12 H 2.159230 3.435369 3.918301 3.418051 2.167336 13 H 2.180766 2.978537 4.305462 4.910241 4.481425 14 H 2.978542 2.180767 3.219981 4.481427 4.910248 15 S 2.508643 2.508648 3.739075 4.624101 4.624096 16 O 3.770884 3.770890 5.036205 6.018919 6.018912 17 O 2.990315 2.990319 3.859904 4.514271 4.514263 18 H 2.181946 3.362064 4.535885 4.809295 4.089941 19 H 3.362059 2.181946 2.754903 4.089942 4.809291 6 7 8 9 10 6 C 0.000000 7 C 2.565743 0.000000 8 C 3.730411 2.590807 0.000000 9 H 3.918301 4.586888 2.840668 0.000000 10 H 3.417868 5.335805 4.694816 2.487667 0.000000 11 H 2.158193 4.694812 5.335804 4.314197 2.481671 12 H 1.087966 2.840659 4.586885 5.006222 4.314196 13 H 3.219982 1.104983 2.949297 5.097479 5.995506 14 H 4.305470 2.949300 1.104982 3.396436 5.365048 15 S 3.739065 1.796666 1.796668 4.278316 5.603171 16 O 5.036190 2.691603 2.691615 5.450649 6.996145 17 O 3.859890 2.661957 2.661954 4.384149 5.371025 18 H 2.754896 1.102811 3.619663 5.465638 5.868423 19 H 4.535879 3.619661 1.102811 2.627984 4.801384 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365047 3.396439 0.000000 14 H 5.995513 5.097488 2.886119 0.000000 15 S 5.603162 4.278297 2.447961 2.447963 0.000000 16 O 6.996134 5.450622 2.886441 2.886453 1.441464 17 O 5.371012 4.384125 3.606692 3.606689 1.445689 18 H 4.801380 2.627969 1.745139 4.035602 2.468538 19 H 5.868417 5.465629 4.035598 1.745140 2.468539 16 17 18 19 16 O 0.000000 17 O 2.473285 0.000000 18 H 3.193759 2.952184 0.000000 19 H 3.193777 2.952174 4.587668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992040 0.7485510 0.6738201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9310241284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849511147219E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270905 -0.000041241 0.002646131 2 6 -0.000270998 0.000040663 0.002646123 3 6 0.000472413 -0.000033279 0.000313301 4 6 0.001744890 -0.000004967 -0.002814524 5 6 0.001745130 0.000005377 -0.002814703 6 6 0.000472838 0.000033186 0.000313078 7 6 0.000068258 -0.001004422 0.002975080 8 6 0.000068282 0.001003876 0.002975000 9 1 0.000034842 -0.000002918 0.000038214 10 1 0.000216768 -0.000009018 -0.000457503 11 1 0.000216806 0.000009085 -0.000457535 12 1 0.000034915 0.000002910 0.000038180 13 1 0.000111998 -0.000371367 0.000317114 14 1 0.000112006 0.000371305 0.000317129 15 16 -0.002393094 0.000000061 -0.001763963 16 8 -0.000032166 0.000000788 -0.004637699 17 8 -0.002391566 0.000000017 -0.000619319 18 1 0.000029791 0.000061532 0.000492964 19 1 0.000029792 -0.000061588 0.000492932 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637699 RMS 0.001287100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005932459 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59193 # 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 0.684777 -0.713120 -0.493826 2 6 0 0.684792 0.713149 -0.493774 3 6 0 1.822155 1.415115 -0.112639 4 6 0 2.942161 0.697584 0.336449 5 6 0 2.942142 -0.697668 0.336407 6 6 0 1.822119 -1.415140 -0.112731 7 6 0 -0.682501 -1.298651 -0.653388 8 6 0 -0.682477 1.298718 -0.653284 9 1 0 1.830585 2.503062 -0.113091 10 1 0 3.812724 1.240758 0.702904 11 1 0 3.812690 -1.240887 0.702832 12 1 0 1.830521 -2.503088 -0.113253 13 1 0 -0.965250 -1.458508 -1.709429 14 1 0 -0.965225 1.458669 -1.709311 15 16 0 -1.634720 0.000010 0.140129 16 8 0 -3.010468 0.000031 -0.290303 17 8 0 -1.364287 -0.000045 1.560341 18 1 0 -0.787887 -2.292639 -0.186656 19 1 0 -0.787841 2.292670 -0.186468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.443013 1.389825 0.000000 4 C 2.788409 2.405250 1.403903 0.000000 5 C 2.405249 2.788411 2.433078 1.395252 0.000000 6 C 1.389825 2.443015 2.830255 2.433076 1.403903 7 C 1.495913 2.437684 3.732323 4.254751 3.805117 8 C 2.437684 1.495914 2.564961 3.805119 4.254751 9 H 3.435354 2.159062 1.087980 2.167357 3.417935 10 H 3.877351 3.390335 2.158212 1.089590 2.156323 11 H 3.390334 3.877353 3.417831 2.156323 1.089590 12 H 2.159062 3.435355 3.918212 3.417935 2.167357 13 H 2.180799 2.986059 4.310112 4.909400 4.475716 14 H 2.986064 2.180799 3.212591 4.475717 4.909406 15 S 2.508091 2.508095 3.743848 4.633896 4.633892 16 O 3.768931 3.768937 5.038677 6.026042 6.026036 17 O 2.987765 2.987768 3.867163 4.531014 4.531007 18 H 2.181278 3.361230 4.534891 4.809192 4.090311 19 H 3.361226 2.181277 2.754565 4.090312 4.809188 6 7 8 9 10 6 C 0.000000 7 C 2.564957 0.000000 8 C 3.732322 2.597369 0.000000 9 H 3.918212 4.589177 2.838614 0.000000 10 H 3.417830 5.338087 4.695683 2.487597 0.000000 11 H 2.158212 4.695680 5.338087 4.314119 2.481645 12 H 1.087980 2.838607 4.589174 5.006150 4.314119 13 H 3.212593 1.104863 2.966091 5.104804 5.994532 14 H 4.310120 2.966095 1.104863 3.384557 5.356777 15 S 3.743838 1.795247 1.795248 4.282258 5.615231 16 O 5.038664 2.690322 2.690332 5.452738 7.005841 17 O 3.867150 2.655523 2.655520 4.390116 5.392238 18 H 2.754560 1.103158 3.623079 5.464481 5.868716 19 H 4.534885 3.623078 1.103158 2.627889 4.802364 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356778 3.384561 0.000000 14 H 5.994540 5.104812 2.917177 0.000000 15 S 5.615224 4.282242 2.448740 2.448742 0.000000 16 O 7.005831 5.452717 2.885164 2.885173 1.441510 17 O 5.392226 4.390095 3.602463 3.602460 1.445730 18 H 4.802361 2.627876 1.745299 4.052436 2.465797 19 H 5.868710 5.464473 4.052433 1.745300 2.465798 16 17 18 19 16 O 0.000000 17 O 2.476851 0.000000 18 H 3.194831 2.939426 0.000000 19 H 3.194846 2.939417 4.585309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060465 0.7473367 0.6717992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856601705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856250794395E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108259 -0.000030146 0.002377371 2 6 -0.000108325 0.000029670 0.002377356 3 6 0.000563871 -0.000045853 0.000262603 4 6 0.001736459 -0.000000725 -0.002692202 5 6 0.001736658 0.000001080 -0.002692376 6 6 0.000564212 0.000045784 0.000262397 7 6 0.000141785 -0.000748729 0.002652814 8 6 0.000141810 0.000748256 0.002652689 9 1 0.000041267 -0.000004039 0.000038330 10 1 0.000206756 -0.000008563 -0.000434829 11 1 0.000206786 0.000008622 -0.000434861 12 1 0.000041324 0.000004032 0.000038300 13 1 0.000103148 -0.000292250 0.000274999 14 1 0.000103155 0.000292190 0.000275001 15 16 -0.002344128 0.000000053 -0.001227542 16 8 0.000002177 0.000000673 -0.004326769 17 8 -0.003084256 -0.000000012 -0.000233567 18 1 0.000027782 0.000053497 0.000415162 19 1 0.000027780 -0.000053540 0.000415125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326769 RMS 0.001216305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005222305 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83598 # 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 0.684502 -0.713163 -0.484447 2 6 0 0.684517 0.713191 -0.484396 3 6 0 1.824569 1.415024 -0.111704 4 6 0 2.949346 0.697518 0.325550 5 6 0 2.949328 -0.697600 0.325508 6 6 0 1.824535 -1.415050 -0.111796 7 6 0 -0.681754 -1.301268 -0.642854 8 6 0 -0.681730 1.301333 -0.642751 9 1 0 1.832717 2.502989 -0.111311 10 1 0 3.823810 1.240770 0.682459 11 1 0 3.823777 -1.240897 0.682386 12 1 0 1.832655 -2.503015 -0.111475 13 1 0 -0.960707 -1.471644 -1.698201 14 1 0 -0.960682 1.471803 -1.698083 15 16 0 -1.638281 0.000010 0.138566 16 8 0 -3.010460 0.000033 -0.303382 17 8 0 -1.374694 -0.000045 1.560088 18 1 0 -0.786569 -2.291348 -0.167094 19 1 0 -0.786523 2.291376 -0.166908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788482 2.405350 1.403969 0.000000 5 C 2.405349 2.788484 2.432986 1.395118 0.000000 6 C 1.389672 2.442924 2.830074 2.432985 1.403969 7 C 1.495867 2.439231 3.733901 4.256505 3.806166 8 C 2.439231 1.495867 2.564463 3.806167 4.256506 9 H 3.435296 2.158919 1.087995 2.167356 3.417806 10 H 3.877471 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877473 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180644 2.992255 4.313652 4.908090 4.470226 14 H 2.992260 2.180644 3.205846 4.470227 4.908096 15 S 2.508403 2.508406 3.749164 4.644115 4.644111 16 O 3.767517 3.767521 5.041473 6.033351 6.033346 17 O 2.988135 2.988138 3.877189 4.550604 4.550598 18 H 2.180695 3.360361 4.534126 4.809686 4.091408 19 H 3.360358 2.180694 2.754785 4.091408 4.809682 6 7 8 9 10 6 C 0.000000 7 C 2.564460 0.000000 8 C 3.733900 2.602601 0.000000 9 H 3.918047 4.591020 2.837049 0.000000 10 H 3.417795 5.340274 4.696780 2.487513 0.000000 11 H 2.158246 4.696778 5.340273 4.314042 2.481668 12 H 1.087995 2.837043 4.591018 5.006003 4.314042 13 H 3.205847 1.104808 2.980136 5.110689 5.993025 14 H 4.313659 2.980139 1.104808 3.374058 5.348993 15 S 3.749156 1.794125 1.794126 4.286626 5.627588 16 O 5.041462 2.689144 2.689152 5.455093 7.015594 17 O 3.877177 2.650716 2.650713 4.398436 5.416115 18 H 2.754781 1.103445 3.625548 5.463463 5.869685 19 H 4.534121 3.625546 1.103446 2.628363 4.804204 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.348994 3.374063 0.000000 14 H 5.993032 5.110698 2.943447 0.000000 15 S 5.627581 4.286613 2.449201 2.449203 0.000000 16 O 7.015586 5.455075 2.883200 2.883208 1.441594 17 O 5.416104 4.398417 3.599088 3.599086 1.445753 18 H 4.804202 2.628352 1.745431 4.066392 2.463567 19 H 5.869678 5.463456 4.066389 1.745431 2.463567 16 17 18 19 16 O 0.000000 17 O 2.479566 0.000000 18 H 3.196043 2.929013 0.000000 19 H 3.196055 2.929004 4.582723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123853 0.7457828 0.6696598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175395444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862595294493E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007758 -0.000021411 0.002168882 2 6 0.000007707 0.000021015 0.002168866 3 6 0.000626671 -0.000051171 0.000203561 4 6 0.001699932 0.000002383 -0.002577729 5 6 0.001700096 -0.000002073 -0.002577893 6 6 0.000626944 0.000051118 0.000203373 7 6 0.000194054 -0.000564748 0.002416073 8 6 0.000194073 0.000564333 0.002415928 9 1 0.000046656 -0.000004544 0.000033796 10 1 0.000196265 -0.000008065 -0.000413116 11 1 0.000196290 0.000008117 -0.000413146 12 1 0.000046702 0.000004539 0.000033769 13 1 0.000095422 -0.000235155 0.000243093 14 1 0.000095428 0.000235099 0.000243088 15 16 -0.002265516 0.000000049 -0.000826998 16 8 0.000055280 0.000000574 -0.004078022 17 8 -0.003577116 -0.000000024 0.000038805 18 1 0.000026678 0.000046519 0.000358854 19 1 0.000026676 -0.000046553 0.000358816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078022 RMS 0.001169214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004581954 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.08013 # 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 0.684632 -0.713181 -0.475433 2 6 0 0.684647 0.713206 -0.475382 3 6 0 1.827316 1.414913 -0.110981 4 6 0 2.956668 0.697462 0.314619 5 6 0 2.956651 -0.697543 0.314576 6 6 0 1.827283 -1.414939 -0.111074 7 6 0 -0.680789 -1.303361 -0.632721 8 6 0 -0.680765 1.303425 -0.632618 9 1 0 1.835191 2.502894 -0.109743 10 1 0 3.834853 1.240798 0.662121 11 1 0 3.834821 -1.240923 0.662046 12 1 0 1.835131 -2.502920 -0.109908 13 1 0 -0.956224 -1.482879 -1.687475 14 1 0 -0.956199 1.483035 -1.687357 15 16 0 -1.641866 0.000010 0.137482 16 8 0 -3.010274 0.000035 -0.316355 17 8 0 -1.386906 -0.000045 1.560579 18 1 0 -0.785213 -2.289993 -0.149217 19 1 0 -0.785167 2.290019 -0.149033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788591 2.405500 1.404033 0.000000 5 C 2.405499 2.788593 2.432893 1.395006 0.000000 6 C 1.389558 2.442814 2.829852 2.432892 1.404032 7 C 1.495804 2.440434 3.735214 4.258150 3.807277 8 C 2.440434 1.495805 2.564177 3.807278 4.258150 9 H 3.435207 2.158801 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877623 3.417764 2.156199 1.089578 12 H 2.158801 3.435208 3.917841 3.417677 2.167343 13 H 2.180342 2.997402 4.316321 4.906423 4.464924 14 H 2.997407 2.180343 3.199618 4.464925 4.906429 15 S 2.509363 2.509365 3.754851 4.654496 4.654492 16 O 3.766472 3.766476 5.044436 6.040606 6.040602 17 O 2.990849 2.990852 3.889401 4.572260 4.572255 18 H 2.180183 3.359476 4.533552 4.810582 4.092987 19 H 3.359473 2.180183 2.755417 4.092986 4.810578 6 7 8 9 10 6 C 0.000000 7 C 2.564174 0.000000 8 C 3.735213 2.606787 0.000000 9 H 3.917841 4.592520 2.835869 0.000000 10 H 3.417764 5.342320 4.697986 2.487430 0.000000 11 H 2.158288 4.697985 5.342320 4.313971 2.481721 12 H 1.088010 2.835865 4.592518 5.005814 4.313970 13 H 3.199620 1.104807 2.992004 5.115429 5.991113 14 H 4.316328 2.992008 1.104806 3.364645 5.341620 15 S 3.754844 1.793225 1.793227 4.291325 5.639969 16 O 5.044427 2.688015 2.688022 5.457611 7.025145 17 O 3.889391 2.647225 2.647222 4.408694 5.441846 18 H 2.755414 1.103686 3.627291 5.462585 5.871095 19 H 4.533547 3.627290 1.103686 2.629284 4.806602 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 5.341620 3.364649 0.000000 14 H 5.991119 5.115437 2.965913 0.000000 15 S 5.639963 4.291313 2.449394 2.449396 0.000000 16 O 7.025138 5.457596 2.880646 2.880653 1.441703 17 O 5.441836 4.408677 3.596406 3.596404 1.445756 18 H 4.806601 2.629275 1.745542 4.078094 2.461740 19 H 5.871089 5.462578 4.078091 1.745543 2.461740 16 17 18 19 16 O 0.000000 17 O 2.481572 0.000000 18 H 3.197351 2.920496 0.000000 19 H 3.197362 2.920489 4.580012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182371 0.7439938 0.6674598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329377992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868658021723E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088470 -0.000014648 0.002003940 2 6 0.000088430 0.000014314 0.002003929 3 6 0.000665961 -0.000052813 0.000144729 4 6 0.001646383 0.000004625 -0.002471761 5 6 0.001646519 -0.000004355 -0.002471912 6 6 0.000666184 0.000052773 0.000144561 7 6 0.000229554 -0.000436300 0.002244863 8 6 0.000229570 0.000435935 0.002244712 9 1 0.000050672 -0.000004687 0.000027297 10 1 0.000185829 -0.000007532 -0.000392816 11 1 0.000185849 0.000007577 -0.000392844 12 1 0.000050708 0.000004682 0.000027272 13 1 0.000088691 -0.000195115 0.000220239 14 1 0.000088697 0.000195063 0.000220231 15 16 -0.002175636 0.000000042 -0.000532096 16 8 0.000116407 0.000000491 -0.003880439 17 8 -0.003904964 -0.000000024 0.000222178 18 1 0.000026340 0.000041402 0.000318978 19 1 0.000026337 -0.000041430 0.000318941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904964 RMS 0.001134433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004115894 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32434 # 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 0.685067 -0.713176 -0.466749 2 6 0 0.685081 0.713201 -0.466698 3 6 0 1.830303 1.414791 -0.110484 4 6 0 2.963998 0.697417 0.303735 5 6 0 2.963981 -0.697497 0.303692 6 6 0 1.830271 -1.414817 -0.110577 7 6 0 -0.679662 -1.305069 -0.622878 8 6 0 -0.679637 1.305132 -0.622777 9 1 0 1.837938 2.502786 -0.108478 10 1 0 3.845711 1.240835 0.642031 11 1 0 3.845680 -1.240957 0.641955 12 1 0 1.837881 -2.502813 -0.108645 13 1 0 -0.951841 -1.492716 -1.677104 14 1 0 -0.951815 1.492869 -1.676986 15 16 0 -1.645428 0.000010 0.136775 16 8 0 -3.009876 0.000036 -0.329219 17 8 0 -1.400454 -0.000045 1.561610 18 1 0 -0.783801 -2.288595 -0.132565 19 1 0 -0.783755 2.288620 -0.132383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442690 1.389478 0.000000 4 C 2.788717 2.405676 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441379 3.736323 4.259674 3.808387 8 C 2.441379 1.495727 2.564033 3.808388 4.259674 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877785 3.390760 2.158335 1.089571 2.156165 11 H 3.390760 3.877787 3.417735 2.156166 1.089571 12 H 2.158707 3.435097 3.917612 3.417552 2.167323 13 H 2.179933 3.001777 4.318358 4.904508 4.459774 14 H 3.001782 2.179934 3.193776 4.459775 4.904513 15 S 2.510793 2.510795 3.760777 4.664875 4.664872 16 O 3.765659 3.765662 5.047446 6.047656 6.047652 17 O 2.995362 2.995364 3.903261 4.595339 4.595334 18 H 2.179724 3.358577 4.533111 4.811717 4.094849 19 H 3.358574 2.179723 2.756330 4.094848 4.811713 6 7 8 9 10 6 C 0.000000 7 C 2.564031 0.000000 8 C 3.736323 2.610201 0.000000 9 H 3.917612 4.593766 2.834972 0.000000 10 H 3.417734 5.344214 4.699218 2.487355 0.000000 11 H 2.158335 4.699216 5.344213 4.313907 2.481792 12 H 1.088024 2.834968 4.593764 5.005599 4.313907 13 H 3.193778 1.104846 3.002275 5.119325 5.988922 14 H 4.318365 3.002278 1.104845 3.356020 5.334568 15 S 3.760771 1.792487 1.792488 4.296263 5.652215 16 O 5.047438 2.686901 2.686906 5.460200 7.034343 17 O 3.903252 2.644734 2.644732 4.420469 5.468789 18 H 2.756328 1.103891 3.628503 5.461816 5.872755 19 H 4.533107 3.628502 1.103891 2.630535 4.809317 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334569 3.356025 0.000000 14 H 5.988928 5.119333 2.985585 0.000000 15 S 5.652210 4.296253 2.449377 2.449379 0.000000 16 O 7.034337 5.460188 2.877605 2.877611 1.441828 17 O 5.468780 4.420453 3.594243 3.594241 1.445741 18 H 4.809316 2.630528 1.745640 4.088146 2.460215 19 H 5.872750 5.461810 4.088143 1.745641 2.460215 16 17 18 19 16 O 0.000000 17 O 2.483036 0.000000 18 H 3.198737 2.913409 0.000000 19 H 3.198745 2.913403 4.577215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236533 0.7420532 0.6652391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370725595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874503236752E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143504 -0.000009492 0.001870135 2 6 0.000143470 0.000009207 0.001870125 3 6 0.000687026 -0.000052818 0.000090768 4 6 0.001583329 0.000006271 -0.002374176 5 6 0.001583441 -0.000006032 -0.002374311 6 6 0.000687209 0.000052785 0.000090615 7 6 0.000252474 -0.000348354 0.002120998 8 6 0.000252486 0.000348030 0.002120853 9 1 0.000053330 -0.000004656 0.000020424 10 1 0.000175649 -0.000007011 -0.000374142 11 1 0.000175666 0.000007051 -0.000374167 12 1 0.000053360 0.000004652 0.000020402 13 1 0.000082763 -0.000167559 0.000204403 14 1 0.000082769 0.000167512 0.000204394 15 16 -0.002083008 0.000000037 -0.000317015 16 8 0.000179845 0.000000419 -0.003720742 17 8 -0.004106331 -0.000000017 0.000339354 18 1 0.000026511 0.000038030 0.000291058 19 1 0.000026507 -0.000038054 0.000291024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106331 RMS 0.001105216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814129 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56860 # 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 0.685725 -0.713154 -0.458348 2 6 0 0.685740 0.713177 -0.458297 3 6 0 1.833456 1.414663 -0.110202 4 6 0 2.971258 0.697380 0.292932 5 6 0 2.971242 -0.697459 0.292888 6 6 0 1.833424 -1.414689 -0.110297 7 6 0 -0.678416 -1.306506 -0.613219 8 6 0 -0.678391 1.306568 -0.613118 9 1 0 1.840893 2.502671 -0.107542 10 1 0 3.856310 1.240877 0.622241 11 1 0 3.856281 -1.240997 0.622164 12 1 0 1.840837 -2.502698 -0.107709 13 1 0 -0.947578 -1.501587 -1.666942 14 1 0 -0.947552 1.501737 -1.666824 15 16 0 -1.648942 0.000010 0.136358 16 8 0 -3.009251 0.000038 -0.341995 17 8 0 -1.414970 -0.000045 1.563011 18 1 0 -0.782322 -2.287159 -0.116735 19 1 0 -0.782276 2.287182 -0.116555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405866 1.404139 0.000000 5 C 2.405866 2.788852 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 C 1.495638 2.442139 3.737283 4.261078 3.809458 8 C 2.442139 1.495638 2.563978 3.809459 4.261078 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877954 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917368 3.417435 2.167298 13 H 2.179451 3.005616 4.319965 4.902432 4.454740 14 H 3.005621 2.179451 3.188206 4.454741 4.902437 15 S 2.512559 2.512561 3.766846 4.675157 4.675154 16 O 3.764974 3.764977 5.050416 6.054413 6.054410 17 O 3.001223 3.001226 3.918331 4.619362 4.619357 18 H 2.179301 3.357661 4.532750 4.812968 4.096850 19 H 3.357658 2.179300 2.757423 4.096849 4.812964 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.737283 2.613074 0.000000 9 H 3.917368 4.594830 2.834266 0.000000 10 H 3.417705 5.345957 4.700419 2.487290 0.000000 11 H 2.158383 4.700419 5.345957 4.313851 2.481874 12 H 1.088037 2.834263 4.594828 5.005369 4.313851 13 H 3.188208 1.104914 3.011434 5.122634 5.986552 14 H 4.319971 3.011437 1.104914 3.347934 5.327754 15 S 3.766841 1.791863 1.791864 4.301366 5.664242 16 O 5.050410 2.685780 2.685784 5.462787 7.043108 17 O 3.918322 2.642978 2.642977 4.433394 5.496484 18 H 2.757421 1.104071 3.629334 5.461118 5.874524 19 H 4.532745 3.629333 1.104071 2.632021 4.812178 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327755 3.347938 0.000000 14 H 5.986558 5.122641 3.003324 0.000000 15 S 5.664238 4.301357 2.449203 2.449203 0.000000 16 O 7.043103 5.462777 2.874170 2.874174 1.441965 17 O 5.496476 4.433380 3.592448 3.592446 1.445712 18 H 4.812178 2.632015 1.745730 4.097049 2.458908 19 H 5.874519 5.461113 4.097047 1.745730 2.458908 16 17 18 19 16 O 0.000000 17 O 2.484106 0.000000 18 H 3.200191 2.907350 0.000000 19 H 3.200198 2.907345 4.574341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286945 0.7400226 0.6630232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5338901320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880165694600E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180268 -0.000005620 0.001758751 2 6 0.000180240 0.000005371 0.001758743 3 6 0.000694432 -0.000052176 0.000043628 4 6 0.001515591 0.000007485 -0.002284339 5 6 0.001515685 -0.000007271 -0.002284460 6 6 0.000694582 0.000052150 0.000043490 7 6 0.000266306 -0.000288831 0.002029927 8 6 0.000266314 0.000288539 0.002029794 9 1 0.000054812 -0.000004554 0.000013996 10 1 0.000165804 -0.000006538 -0.000357092 11 1 0.000165817 0.000006574 -0.000357114 12 1 0.000054837 0.000004551 0.000013976 13 1 0.000077480 -0.000148818 0.000193580 14 1 0.000077485 0.000148775 0.000193571 15 16 -0.001991219 0.000000033 -0.000161033 16 8 0.000242591 0.000000360 -0.003587332 17 8 -0.004214922 -0.000000008 0.000408871 18 1 0.000026950 0.000035989 0.000271538 19 1 0.000026946 -0.000036010 0.000271506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214922 RMS 0.001078145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81288 # 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 0.686546 -0.713119 -0.450186 2 6 0 0.686561 0.713141 -0.450135 3 6 0 1.836718 1.414531 -0.110118 4 6 0 2.978405 0.697351 0.282218 5 6 0 2.978389 -0.697428 0.282173 6 6 0 1.836688 -1.414557 -0.110213 7 6 0 -0.677084 -1.307759 -0.603657 8 6 0 -0.677059 1.307819 -0.603557 9 1 0 1.843998 2.502551 -0.106921 10 1 0 3.866619 1.240922 0.602752 11 1 0 3.866591 -1.241040 0.602673 12 1 0 1.843944 -2.502577 -0.107089 13 1 0 -0.943445 -1.509825 -1.656869 14 1 0 -0.943418 1.509973 -1.656752 15 16 0 -1.652397 0.000010 0.136161 16 8 0 -3.008391 0.000039 -0.354712 17 8 0 -1.430183 -0.000045 1.564655 18 1 0 -0.780768 -2.285679 -0.101410 19 1 0 -0.780723 2.285701 -0.101232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788989 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442771 3.738133 4.262374 3.810470 8 C 2.442771 1.495539 2.563970 3.810470 4.262374 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391150 2.158430 1.089558 2.156136 11 H 3.391150 3.878121 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178921 3.009103 4.321296 4.900264 4.449792 14 H 3.009107 2.178921 3.182820 4.449793 4.900268 15 S 2.514560 2.514562 3.772989 4.685290 4.685288 16 O 3.764343 3.764345 5.053286 6.060829 6.060827 17 O 3.008090 3.008092 3.934277 4.643991 4.643987 18 H 2.178900 3.356722 4.532424 4.814252 4.098895 19 H 3.356720 2.178899 2.758626 4.098894 4.814248 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.738133 2.615577 0.000000 9 H 3.917116 4.595765 2.833683 0.000000 10 H 3.417676 5.347563 4.701560 2.487235 0.000000 11 H 2.158430 4.701559 5.347562 4.313801 2.481962 12 H 1.088049 2.833681 4.595764 5.005128 4.313801 13 H 3.182822 1.105004 3.019858 5.125557 5.984079 14 H 4.321302 3.019860 1.105004 3.340191 5.321109 15 S 3.772984 1.791320 1.791320 4.306574 5.676011 16 O 5.053281 2.684642 2.684646 5.465314 7.051404 17 O 3.934269 2.641752 2.641750 4.447180 5.524615 18 H 2.758624 1.104233 3.629894 5.460456 5.876306 19 H 4.532420 3.629893 1.104233 2.633670 4.815075 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321110 3.340196 0.000000 14 H 5.984084 5.125564 3.019798 0.000000 15 S 5.676008 4.306566 2.448912 2.448913 0.000000 16 O 7.051400 5.465305 2.870419 2.870422 1.442109 17 O 5.524608 4.447168 3.590900 3.590899 1.445674 18 H 4.815075 2.633665 1.745813 4.105182 2.457754 19 H 5.876301 5.460450 4.105180 1.745814 2.457754 16 17 18 19 16 O 0.000000 17 O 2.484897 0.000000 18 H 3.201714 2.902006 0.000000 19 H 3.201720 2.902002 4.571380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334168 0.7379448 0.6608281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262351453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885664070768E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204198 -0.000002738 0.001663785 2 6 0.000204174 0.000002519 0.001663780 3 6 0.000691888 -0.000051314 0.000003729 4 6 0.001446131 0.000008436 -0.002201354 5 6 0.001446209 -0.000008243 -0.002201461 6 6 0.000692012 0.000051292 0.000003605 7 6 0.000273667 -0.000248813 0.001960855 8 6 0.000273673 0.000248549 0.001960735 9 1 0.000055342 -0.000004439 0.000008346 10 1 0.000156346 -0.000006126 -0.000341563 11 1 0.000156357 0.000006159 -0.000341583 12 1 0.000055363 0.000004437 0.000008327 13 1 0.000072714 -0.000136114 0.000186170 14 1 0.000072719 0.000136075 0.000186162 15 16 -0.001901770 0.000000028 -0.000048343 16 8 0.000303160 0.000000310 -0.003471348 17 8 -0.004257180 0.000000002 0.000444701 18 1 0.000027501 0.000034897 0.000257742 19 1 0.000027496 -0.000034916 0.000257714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257180 RMS 0.001051697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528996 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05718 # 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 0.687486 -0.713072 -0.442224 2 6 0 0.687500 0.713093 -0.442173 3 6 0 1.840048 1.414396 -0.110208 4 6 0 2.985414 0.697327 0.271587 5 6 0 2.985398 -0.697404 0.271541 6 6 0 1.840018 -1.414422 -0.110304 7 6 0 -0.675689 -1.308889 -0.594125 8 6 0 -0.675665 1.308948 -0.594025 9 1 0 1.847206 2.502427 -0.106586 10 1 0 3.876629 1.240969 0.583538 11 1 0 3.876601 -1.241086 0.583459 12 1 0 1.847153 -2.502453 -0.106755 13 1 0 -0.939439 -1.517675 -1.646793 14 1 0 -0.939412 1.517821 -1.646676 15 16 0 -1.655786 0.000010 0.136132 16 8 0 -3.007293 0.000040 -0.367392 17 8 0 -1.445897 -0.000045 1.566445 18 1 0 -0.779138 -2.284149 -0.086356 19 1 0 -0.779093 2.284170 -0.086179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406265 1.404214 0.000000 5 C 2.406264 2.789127 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828817 2.432541 1.404214 7 C 1.495433 2.443315 3.738903 4.263571 3.811411 8 C 2.443315 1.495433 2.563983 3.811412 4.263571 9 H 3.434681 2.158530 1.088061 2.167236 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178361 3.012369 4.322462 4.898049 4.444907 14 H 3.012372 2.178361 3.177552 4.444908 4.898053 15 S 2.516726 2.516727 3.779157 4.695246 4.695244 16 O 3.763711 3.763713 5.056013 6.066881 6.066879 17 O 3.015706 3.015708 3.950854 4.668994 4.668990 18 H 2.178511 3.355756 4.532101 4.815514 4.100925 19 H 3.355754 2.178511 2.759889 4.100924 4.815511 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738902 2.617837 0.000000 9 H 3.916857 4.596610 2.833173 0.000000 10 H 3.417645 5.349043 4.702622 2.487187 0.000000 11 H 2.158476 4.702621 5.349043 4.313756 2.482054 12 H 1.088061 2.833171 4.596609 5.004880 4.313755 13 H 3.177553 1.105109 3.027820 5.128240 5.981555 14 H 4.322467 3.027822 1.105108 3.332652 5.314579 15 S 3.779153 1.790833 1.790834 4.311839 5.687509 16 O 5.056009 2.683483 2.683485 5.467735 7.059218 17 O 3.950846 2.640901 2.640900 4.461606 5.552972 18 H 2.759887 1.104384 3.630259 5.459799 5.878042 19 H 4.532098 3.630259 1.104384 2.635431 4.817938 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314580 3.332656 0.000000 14 H 5.981559 5.128246 3.035496 0.000000 15 S 5.687506 4.311833 2.448539 2.448540 0.000000 16 O 7.059214 5.467728 2.866417 2.866419 1.442258 17 O 5.552966 4.461594 3.589512 3.589511 1.445630 18 H 4.817939 2.635427 1.745893 4.112817 2.456705 19 H 5.878038 5.459794 4.112816 1.745893 2.456705 16 17 18 19 16 O 0.000000 17 O 2.485495 0.000000 18 H 3.203308 2.897146 0.000000 19 H 3.203312 2.897142 4.568320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378673 0.7358496 0.6586634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3161142893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891008747230E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219145 -0.000000625 0.001581089 2 6 0.000219125 0.000000429 0.001581085 3 6 0.000682202 -0.000050394 -0.000029340 4 6 0.001376805 0.000009183 -0.002124289 5 6 0.001376869 -0.000009007 -0.002124383 6 6 0.000682305 0.000050376 -0.000029451 7 6 0.000276500 -0.000221901 0.001906109 8 6 0.000276505 0.000221661 0.001906004 9 1 0.000055136 -0.000004326 0.000003571 10 1 0.000147292 -0.000005779 -0.000327377 11 1 0.000147301 0.000005808 -0.000327394 12 1 0.000055152 0.000004324 0.000003555 13 1 0.000068396 -0.000127465 0.000181010 14 1 0.000068400 0.000127430 0.000181004 15 16 -0.001815180 0.000000025 0.000032883 16 8 0.000360677 0.000000267 -0.003366578 17 8 -0.004252712 0.000000011 0.000457031 18 1 0.000028044 0.000034447 0.000247749 19 1 0.000028040 -0.000034465 0.000247724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252712 RMS 0.001025297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30148 # 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 0.688512 -0.713017 -0.434429 2 6 0 0.688526 0.713037 -0.434378 3 6 0 1.843415 1.414258 -0.110450 4 6 0 2.992272 0.697309 0.261030 5 6 0 2.992257 -0.697385 0.260984 6 6 0 1.843385 -1.414284 -0.110546 7 6 0 -0.674250 -1.309942 -0.584578 8 6 0 -0.674226 1.310000 -0.584479 9 1 0 1.850480 2.502300 -0.106502 10 1 0 3.886340 1.241017 0.564570 11 1 0 3.886313 -1.241132 0.564489 12 1 0 1.850427 -2.502327 -0.106672 13 1 0 -0.935556 -1.525309 -1.636650 14 1 0 -0.935529 1.525453 -1.636533 15 16 0 -1.659109 0.000010 0.136230 16 8 0 -3.005957 0.000041 -0.380052 17 8 0 -1.461975 -0.000045 1.568309 18 1 0 -0.777431 -2.282562 -0.071409 19 1 0 -0.777387 2.282582 -0.071233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406468 1.404238 0.000000 5 C 2.406468 2.789265 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443801 3.739613 4.264680 3.812280 8 C 2.443801 1.495321 2.563998 3.812280 4.264680 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391560 2.158520 1.089546 2.156143 11 H 3.391560 3.878448 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417116 2.167201 13 H 2.177786 3.015509 4.323543 4.895820 4.440066 14 H 3.015512 2.177786 3.172353 4.440067 4.895824 15 S 2.519004 2.519005 3.785316 4.705012 4.705011 16 O 3.763044 3.763046 5.058567 6.072554 6.072553 17 O 3.023885 3.023887 3.967882 4.694209 4.694205 18 H 2.178129 3.354757 4.531759 4.816722 4.102904 19 H 3.354755 2.178129 2.761182 4.102903 4.816719 6 7 8 9 10 6 C 0.000000 7 C 2.563997 0.000000 8 C 3.739612 2.619942 0.000000 9 H 3.916593 4.597391 2.832698 0.000000 10 H 3.417612 5.350413 4.703598 2.487147 0.000000 11 H 2.158520 4.703597 5.350412 4.313714 2.482149 12 H 1.088072 2.832697 4.597391 5.004626 4.313714 13 H 3.172355 1.105223 3.035512 5.130788 5.979014 14 H 4.323547 3.035514 1.105223 3.325218 5.308124 15 S 3.785313 1.790387 1.790387 4.317127 5.698734 16 O 5.058564 2.682301 2.682303 5.470019 7.066547 17 O 3.967875 2.640315 2.640315 4.476503 5.581415 18 H 2.761181 1.104527 3.630481 5.459126 5.879697 19 H 4.531756 3.630480 1.104527 2.637272 4.820731 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308125 3.325222 0.000000 14 H 5.979018 5.130793 3.050762 0.000000 15 S 5.698731 4.317121 2.448107 2.448108 0.000000 16 O 7.066544 5.470013 2.862217 2.862219 1.442410 17 O 5.581409 4.476492 3.588218 3.588217 1.445584 18 H 4.820732 2.637268 1.745971 4.120145 2.455729 19 H 5.879694 5.459122 4.120143 1.745971 2.455729 16 17 18 19 16 O 0.000000 17 O 2.485959 0.000000 18 H 3.204975 2.892605 0.000000 19 H 3.204978 2.892602 4.565144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420835 0.7337571 0.6565349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049290649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896205934170E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227819 0.000000895 0.001507754 2 6 0.000227802 -0.000001070 0.001507753 3 6 0.000667494 -0.000049467 -0.000056324 4 6 0.001308723 0.000009771 -0.002052253 5 6 0.001308777 -0.000009610 -0.002052337 6 6 0.000667579 0.000049453 -0.000056423 7 6 0.000276176 -0.000203659 0.001860416 8 6 0.000276180 0.000203439 0.001860326 9 1 0.000054376 -0.000004222 -0.000000363 10 1 0.000138652 -0.000005490 -0.000314354 11 1 0.000138659 0.000005517 -0.000314368 12 1 0.000054390 0.000004220 -0.000000378 13 1 0.000064469 -0.000121478 0.000177293 14 1 0.000064473 0.000121446 0.000177288 15 16 -0.001731641 0.000000022 0.000091268 16 8 0.000414698 0.000000231 -0.003268822 17 8 -0.004215651 0.000000020 0.000453127 18 1 0.000028513 0.000034429 0.000240210 19 1 0.000028510 -0.000034446 0.000240188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215651 RMS 0.000998800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479573 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54578 # 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 0.689600 -0.712955 -0.426774 2 6 0 0.689614 0.712974 -0.426723 3 6 0 1.846795 1.414119 -0.110823 4 6 0 2.998974 0.697296 0.250537 5 6 0 2.998959 -0.697371 0.250491 6 6 0 1.846765 -1.414145 -0.110920 7 6 0 -0.672778 -1.310947 -0.574984 8 6 0 -0.672753 1.311004 -0.574885 9 1 0 1.853790 2.502171 -0.106634 10 1 0 3.895761 1.241065 0.545814 11 1 0 3.895735 -1.241179 0.545732 12 1 0 1.853738 -2.502198 -0.106806 13 1 0 -0.931789 -1.532846 -1.626394 14 1 0 -0.931762 1.532988 -1.626277 15 16 0 -1.662363 0.000011 0.136425 16 8 0 -3.004382 0.000042 -0.392702 17 8 0 -1.478317 -0.000045 1.570197 18 1 0 -0.775653 -2.280911 -0.056456 19 1 0 -0.775608 2.280930 -0.056282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828264 2.432369 1.404255 7 C 1.495205 2.444249 3.740278 4.265711 3.813075 8 C 2.444249 1.495205 2.564003 3.813075 4.265711 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878607 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177203 3.018587 4.324591 4.893598 4.435256 14 H 3.018590 2.177204 3.167193 4.435256 4.893601 15 S 2.521358 2.521359 3.791441 4.714583 4.714581 16 O 3.762317 3.762318 5.060927 6.077845 6.077844 17 O 3.032490 3.032492 3.985229 4.719525 4.719522 18 H 2.177749 3.353722 4.531383 4.817859 4.104816 19 H 3.353721 2.177748 2.762487 4.104815 4.817857 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740278 2.621951 0.000000 9 H 3.916325 4.598127 2.832236 0.000000 10 H 3.417576 5.351683 4.704486 2.487111 0.000000 11 H 2.158561 4.704486 5.351682 4.313674 2.482243 12 H 1.088083 2.832235 4.598126 5.004369 4.313674 13 H 3.167194 1.105345 3.043066 5.133272 5.976480 14 H 4.324595 3.043067 1.105345 3.317820 5.301715 15 S 3.791438 1.789970 1.789970 4.322409 5.709690 16 O 5.060925 2.681100 2.681101 5.472141 7.073396 17 O 3.985223 2.639917 2.639917 4.491746 5.609851 18 H 2.762486 1.104665 3.630594 5.458421 5.881255 19 H 4.531380 3.630593 1.104665 2.639170 4.823436 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301716 3.317824 0.000000 14 H 5.976483 5.133277 3.065834 0.000000 15 S 5.709688 4.322404 2.447635 2.447635 0.000000 16 O 7.073394 5.472136 2.857863 2.857864 1.442564 17 O 5.609846 4.491737 3.586971 3.586971 1.445536 18 H 4.823436 2.639167 1.746048 4.127292 2.454804 19 H 5.881251 5.458418 4.127290 1.746048 2.454804 16 17 18 19 16 O 0.000000 17 O 2.486332 0.000000 18 H 3.206718 2.888268 0.000000 19 H 3.206721 2.888266 4.561841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460950 0.7316807 0.6544463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0936541135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901259756860E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232106 0.000001972 0.001441700 2 6 0.000232093 -0.000002132 0.001441700 3 6 0.000649359 -0.000048551 -0.000078060 4 6 0.001242519 0.000010253 -0.001984461 5 6 0.001242565 -0.000010103 -0.001984537 6 6 0.000649431 0.000048538 -0.000078150 7 6 0.000273657 -0.000191055 0.001820234 8 6 0.000273660 0.000190852 0.001820157 9 1 0.000053214 -0.000004125 -0.000003545 10 1 0.000130420 -0.000005251 -0.000302317 11 1 0.000130427 0.000005275 -0.000302331 12 1 0.000053226 0.000004124 -0.000003559 13 1 0.000060890 -0.000117194 0.000174473 14 1 0.000060894 0.000117165 0.000174470 15 16 -0.001651206 0.000000019 0.000133065 16 8 0.000465016 0.000000202 -0.003175352 17 8 -0.004156017 0.000000028 0.000438128 18 1 0.000028875 0.000034697 0.000234204 19 1 0.000028871 -0.000034713 0.000234184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156017 RMS 0.000972232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506438 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79009 # 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 0.690735 -0.712887 -0.419236 2 6 0 0.690749 0.712906 -0.419185 3 6 0 1.850170 1.413978 -0.111309 4 6 0 3.005518 0.697286 0.240097 5 6 0 3.005503 -0.697361 0.240050 6 6 0 1.850142 -1.414005 -0.111407 7 6 0 -0.671282 -1.311925 -0.565324 8 6 0 -0.671257 1.311980 -0.565225 9 1 0 1.857115 2.502041 -0.106952 10 1 0 3.904902 1.241113 0.527238 11 1 0 3.904876 -1.241225 0.527156 12 1 0 1.857064 -2.502068 -0.107124 13 1 0 -0.928130 -1.540364 -1.615996 14 1 0 -0.928103 1.540504 -1.615879 15 16 0 -1.665550 0.000011 0.136695 16 8 0 -3.002572 0.000043 -0.405346 17 8 0 -1.494853 -0.000045 1.572070 18 1 0 -0.773806 -2.279191 -0.041426 19 1 0 -0.773762 2.279208 -0.041253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406876 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444673 3.740909 4.266672 3.813799 8 C 2.444673 1.495085 2.563989 3.813799 4.266672 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.176620 3.021646 4.325641 4.891395 4.430466 14 H 3.021649 2.176621 3.162047 4.430466 4.891397 15 S 2.523760 2.523761 3.797513 4.723956 4.723955 16 O 3.761513 3.761514 5.063080 6.082753 6.082752 17 O 3.041421 3.041423 4.002800 4.744867 4.744864 18 H 2.177368 3.352650 4.530964 4.818917 4.106652 19 H 3.352649 2.177367 2.763793 4.106651 4.818914 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740909 2.623905 0.000000 9 H 3.916054 4.598829 2.831770 0.000000 10 H 3.417537 5.352864 4.705288 2.487080 0.000000 11 H 2.158599 4.705288 5.352864 4.313636 2.482338 12 H 1.088093 2.831769 4.598829 5.004108 4.313636 13 H 3.162048 1.105471 3.050568 5.135741 5.973966 14 H 4.325645 3.050570 1.105471 3.310415 5.295330 15 S 3.797510 1.789574 1.789574 4.327665 5.720385 16 O 5.063078 2.679882 2.679883 5.474083 7.079772 17 O 4.002795 2.639650 2.639650 4.507242 5.638218 18 H 2.763792 1.104800 3.630619 5.457675 5.882706 19 H 4.530961 3.630618 1.104800 2.641114 4.826046 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295331 3.310419 0.000000 14 H 5.973969 5.135745 3.080868 0.000000 15 S 5.720382 4.327661 2.447134 2.447134 0.000000 16 O 7.079770 5.474080 2.853390 2.853390 1.442718 17 O 5.638213 4.507234 3.585738 3.585738 1.445489 18 H 4.826046 2.641111 1.746125 4.134342 2.453914 19 H 5.882703 5.457671 4.134340 1.746125 2.453914 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 3.208541 2.884057 0.000000 19 H 3.208544 2.884055 4.558398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499249 0.7296294 0.6523995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9829652110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906173291770E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233341 0.000002692 0.001381409 2 6 0.000233329 -0.000002839 0.001381411 3 6 0.000628929 -0.000047642 -0.000095379 4 6 0.001178550 0.000010631 -0.001920230 5 6 0.001178588 -0.000010491 -0.001920297 6 6 0.000628988 0.000047632 -0.000095461 7 6 0.000269620 -0.000182050 0.001783238 8 6 0.000269623 0.000181860 0.001783172 9 1 0.000051767 -0.000004036 -0.000006083 10 1 0.000122586 -0.000005053 -0.000291117 11 1 0.000122591 0.000005076 -0.000291129 12 1 0.000051777 0.000004035 -0.000006095 13 1 0.000057617 -0.000113967 0.000172188 14 1 0.000057620 0.000113940 0.000172185 15 16 -0.001573853 0.000000017 0.000162786 16 8 0.000511563 0.000000177 -0.003084461 17 8 -0.004080863 0.000000034 0.000415656 18 1 0.000029115 0.000035150 0.000229111 19 1 0.000029112 -0.000035166 0.000229094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080863 RMS 0.000945676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556047 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03440 # 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 0.691905 -0.712815 -0.411800 2 6 0 0.691918 0.712833 -0.411749 3 6 0 1.853530 1.413837 -0.111893 4 6 0 3.011903 0.697280 0.229700 5 6 0 3.011889 -0.697354 0.229653 6 6 0 1.853501 -1.413863 -0.111991 7 6 0 -0.669768 -1.312888 -0.555584 8 6 0 -0.669743 1.312943 -0.555486 9 1 0 1.860436 2.501909 -0.107426 10 1 0 3.913772 1.241161 0.508818 11 1 0 3.913747 -1.241272 0.508734 12 1 0 1.860386 -2.501936 -0.107599 13 1 0 -0.924571 -1.547914 -1.605437 14 1 0 -0.924543 1.548053 -1.605321 15 16 0 -1.668671 0.000011 0.137023 16 8 0 -3.000529 0.000043 -0.417985 17 8 0 -1.511533 -0.000045 1.573900 18 1 0 -0.771898 -2.277395 -0.026269 19 1 0 -0.771853 2.277411 -0.026098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 C 1.494963 2.445082 3.741513 4.267570 3.814456 8 C 2.445082 1.494963 2.563954 3.814456 4.267569 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915781 3.416833 2.167076 13 H 2.176041 3.024716 4.326717 4.889218 4.425689 14 H 3.024718 2.176041 3.156901 4.425689 4.889221 15 S 2.526191 2.526192 3.803519 4.733133 4.733132 16 O 3.760621 3.760622 5.065016 6.087280 6.087279 17 O 3.050604 3.050605 4.020523 4.770179 4.770177 18 H 2.176984 3.351539 4.530496 4.819892 4.108414 19 H 3.351538 2.176984 2.765096 4.108414 4.819890 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741513 2.625831 0.000000 9 H 3.915781 4.599507 2.831291 0.000000 10 H 3.417495 5.353967 4.706008 2.487053 0.000000 11 H 2.158634 4.706008 5.353966 4.313600 2.482433 12 H 1.088104 2.831290 4.599506 5.003845 4.313600 13 H 3.156903 1.105600 3.058077 5.138227 5.971480 14 H 4.326721 3.058078 1.105600 3.302974 5.288956 15 S 3.803517 1.789194 1.789194 4.332880 5.730825 16 O 5.065014 2.678651 2.678652 5.475834 7.085683 17 O 4.020518 2.639476 2.639476 4.522920 5.666474 18 H 2.765096 1.104934 3.630569 5.456878 5.884051 19 H 4.530493 3.630569 1.104934 2.643097 4.828565 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288957 3.302978 0.000000 14 H 5.971483 5.138231 3.095967 0.000000 15 S 5.730823 4.332876 2.446614 2.446614 0.000000 16 O 7.085681 5.475832 2.848827 2.848827 1.442872 17 O 5.666470 4.522912 3.584495 3.584495 1.445444 18 H 4.828565 2.643094 1.746202 4.141348 2.453048 19 H 5.884048 5.456875 4.141346 1.746202 2.453048 16 17 18 19 16 O 0.000000 17 O 2.486909 0.000000 18 H 3.210446 2.879918 0.000000 19 H 3.210448 2.879917 4.554806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535916 0.7276093 0.6503955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8733292893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910949078443E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232438 0.000003146 0.001325749 2 6 0.000232428 -0.000003280 0.001325752 3 6 0.000607053 -0.000046742 -0.000109020 4 6 0.001116966 0.000010935 -0.001858993 5 6 0.001116999 -0.000010804 -0.001859052 6 6 0.000607103 0.000046734 -0.000109092 7 6 0.000264531 -0.000175283 0.001747941 8 6 0.000264533 0.000175105 0.001747885 9 1 0.000050126 -0.000003952 -0.000008081 10 1 0.000115128 -0.000004889 -0.000280619 11 1 0.000115133 0.000004911 -0.000280630 12 1 0.000050134 0.000003951 -0.000008092 13 1 0.000054614 -0.000111367 0.000170199 14 1 0.000054617 0.000111343 0.000170198 15 16 -0.001499517 0.000000015 0.000183677 16 8 0.000554382 0.000000155 -0.002995120 17 8 -0.003995127 0.000000038 0.000388251 18 1 0.000029232 0.000035720 0.000224530 19 1 0.000029229 -0.000035735 0.000224515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995127 RMS 0.000919219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628020 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27871 # 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 0.693099 -0.712740 -0.404450 2 6 0 0.693113 0.712757 -0.404399 3 6 0 1.856863 1.413694 -0.112561 4 6 0 3.018133 0.697276 0.219339 5 6 0 3.018119 -0.697349 0.219292 6 6 0 1.856834 -1.413721 -0.112659 7 6 0 -0.668240 -1.313846 -0.545759 8 6 0 -0.668215 1.313899 -0.545661 9 1 0 1.863742 2.501777 -0.108032 10 1 0 3.922382 1.241208 0.490528 11 1 0 3.922356 -1.241318 0.490444 12 1 0 1.863692 -2.501804 -0.108206 13 1 0 -0.921103 -1.555530 -1.594707 14 1 0 -0.921075 1.555667 -1.594590 15 16 0 -1.671726 0.000011 0.137396 16 8 0 -2.998255 0.000044 -0.430620 17 8 0 -1.528320 -0.000044 1.575666 18 1 0 -0.769932 -2.275521 -0.010960 19 1 0 -0.769888 2.275536 -0.010789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432108 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432107 1.404265 7 C 1.494839 2.445482 3.742096 4.268411 3.815051 8 C 2.445482 1.494839 2.563894 3.815051 4.268411 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416743 2.167029 13 H 2.175467 3.027813 4.327833 4.887072 4.420920 14 H 3.027815 2.175467 3.151746 4.420920 4.887075 15 S 2.528638 2.528638 3.809451 4.742116 4.742115 16 O 3.759633 3.759634 5.066728 6.091429 6.091428 17 O 3.059983 3.059985 4.038345 4.795426 4.795424 18 H 2.176598 3.350388 4.529976 4.820788 4.110106 19 H 3.350387 2.176598 2.766396 4.110105 4.820786 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627745 0.000000 9 H 3.915507 4.600165 2.830791 0.000000 10 H 3.417451 5.354998 4.706650 2.487028 0.000000 11 H 2.158666 4.706650 5.354997 4.313564 2.482526 12 H 1.088114 2.830791 4.600164 5.003581 4.313563 13 H 3.151747 1.105732 3.065627 5.140749 5.969028 14 H 4.327836 3.065628 1.105732 3.295479 5.282582 15 S 3.809449 1.788827 1.788827 4.338041 5.741020 16 O 5.066727 2.677411 2.677412 5.477385 7.091136 17 O 4.038341 2.639366 2.639366 4.538726 5.694593 18 H 2.766395 1.105066 3.630453 5.456028 5.885294 19 H 4.529974 3.630453 1.105066 2.645117 4.830998 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282583 3.295482 0.000000 14 H 5.969030 5.140753 3.111197 0.000000 15 S 5.741019 4.338038 2.446083 2.446083 0.000000 16 O 7.091135 5.477383 2.844199 2.844199 1.443025 17 O 5.694589 4.538719 3.583226 3.583226 1.445401 18 H 4.830999 2.645115 1.746280 4.148341 2.452200 19 H 5.885291 5.456025 4.148340 1.746281 2.452200 16 17 18 19 16 O 0.000000 17 O 2.487145 0.000000 18 H 3.212435 2.875818 0.000000 19 H 3.212436 2.875817 4.551057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571092 0.7256242 0.6484347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7650683039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915589374369E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230036 0.000003393 0.001273861 2 6 0.000230027 -0.000003518 0.001273865 3 6 0.000584335 -0.000045848 -0.000119633 4 6 0.001057808 0.000011178 -0.001800281 5 6 0.001057835 -0.000011054 -0.001800333 6 6 0.000584377 0.000045842 -0.000119698 7 6 0.000258719 -0.000169868 0.001713419 8 6 0.000258721 0.000169701 0.001713373 9 1 0.000048356 -0.000003871 -0.000009634 10 1 0.000108028 -0.000004753 -0.000270712 11 1 0.000108032 0.000004773 -0.000270721 12 1 0.000048362 0.000003871 -0.000009643 13 1 0.000051848 -0.000109118 0.000168355 14 1 0.000051851 0.000109096 0.000168355 15 16 -0.001428102 0.000000013 0.000198074 16 8 0.000593565 0.000000138 -0.002906754 17 8 -0.003902261 0.000000042 0.000357712 18 1 0.000029234 0.000036356 0.000220204 19 1 0.000029231 -0.000036372 0.000220191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902261 RMS 0.000892939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717224 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52301 # 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 0.694313 -0.712661 -0.397175 2 6 0 0.694327 0.712678 -0.397124 3 6 0 1.860163 1.413552 -0.113302 4 6 0 3.024208 0.697275 0.209008 5 6 0 3.024194 -0.697347 0.208960 6 6 0 1.860134 -1.413578 -0.113401 7 6 0 -0.666703 -1.314802 -0.535844 8 6 0 -0.666678 1.314854 -0.535746 9 1 0 1.867021 2.501645 -0.108751 10 1 0 3.930739 1.241255 0.472351 11 1 0 3.930714 -1.241364 0.472266 12 1 0 1.866971 -2.501672 -0.108926 13 1 0 -0.917720 -1.563230 -1.583799 14 1 0 -0.917692 1.563366 -1.583682 15 16 0 -1.674716 0.000011 0.137806 16 8 0 -2.995753 0.000044 -0.443246 17 8 0 -1.545187 -0.000044 1.577351 18 1 0 -0.767914 -2.273565 0.004520 19 1 0 -0.767870 2.273579 0.004690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 C 1.494713 2.445878 3.742660 4.269201 3.815586 8 C 2.445878 1.494713 2.563810 3.815586 4.269201 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.174901 3.030948 4.328998 4.884960 4.416154 14 H 3.030950 2.174901 3.146575 4.416155 4.884962 15 S 2.531088 2.531089 3.815301 4.750909 4.750908 16 O 3.758546 3.758546 5.068213 6.095203 6.095202 17 O 3.069518 3.069519 4.056226 4.820580 4.820578 18 H 2.176209 3.349196 4.529404 4.821607 4.111732 19 H 3.349195 2.176209 2.767693 4.111731 4.821605 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742660 2.629656 0.000000 9 H 3.915232 4.600807 2.830269 0.000000 10 H 3.417404 5.355964 4.707220 2.487005 0.000000 11 H 2.158695 4.707220 5.355964 4.313528 2.482619 12 H 1.088124 2.830269 4.600807 5.003316 4.313528 13 H 3.146576 1.105864 3.073240 5.143321 5.966611 14 H 4.329000 3.073241 1.105864 3.287919 5.276202 15 S 3.815299 1.788471 1.788471 4.343140 5.750977 16 O 5.068212 2.676167 2.676168 5.478728 7.096141 17 O 4.056222 2.639302 2.639302 4.554619 5.722554 18 H 2.767692 1.105198 3.630274 5.455120 5.886439 19 H 4.529402 3.630274 1.105198 2.647175 4.833356 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276203 3.287922 0.000000 14 H 5.966613 5.143324 3.126596 0.000000 15 S 5.750976 4.343137 2.445544 2.445544 0.000000 16 O 7.096140 5.478727 2.839526 2.839526 1.443177 17 O 5.722550 4.554613 3.581917 3.581917 1.445361 18 H 4.833356 2.647173 1.746360 4.155341 2.451367 19 H 5.886437 5.455118 4.155340 1.746360 2.451367 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 3.214508 2.871733 0.000000 19 H 3.214509 2.871732 4.547144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604896 0.7236764 0.6465172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6584033088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920096284834E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226572 0.000003495 0.001225083 2 6 0.000226563 -0.000003611 0.001225088 3 6 0.000561222 -0.000044963 -0.000127766 4 6 0.001001033 0.000011385 -0.001743712 5 6 0.001001056 -0.000011269 -0.001743757 6 6 0.000561256 0.000044958 -0.000127823 7 6 0.000252416 -0.000165230 0.001679121 8 6 0.000252418 0.000165074 0.001679085 9 1 0.000046508 -0.000003794 -0.000010823 10 1 0.000101264 -0.000004639 -0.000261303 11 1 0.000101266 0.000004658 -0.000261311 12 1 0.000046514 0.000003794 -0.000010833 13 1 0.000049287 -0.000107042 0.000166559 14 1 0.000049291 0.000107021 0.000166560 15 16 -0.001359500 0.000000012 0.000207661 16 8 0.000629252 0.000000123 -0.002819072 17 8 -0.003804679 0.000000044 0.000325308 18 1 0.000029131 0.000037027 0.000215974 19 1 0.000029129 -0.000037042 0.000215962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804679 RMS 0.000866896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821888 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76732 # 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 0.695542 -0.712581 -0.389966 2 6 0 0.695555 0.712596 -0.389914 3 6 0 1.863424 1.413409 -0.114107 4 6 0 3.030131 0.697276 0.198700 5 6 0 3.030117 -0.697348 0.198652 6 6 0 1.863396 -1.413436 -0.114206 7 6 0 -0.665158 -1.315760 -0.525838 8 6 0 -0.665133 1.315811 -0.525741 9 1 0 1.870266 2.501512 -0.109566 10 1 0 3.938853 1.241301 0.454270 11 1 0 3.938828 -1.241408 0.454185 12 1 0 1.870217 -2.501539 -0.109741 13 1 0 -0.914415 -1.571025 -1.572709 14 1 0 -0.914387 1.571160 -1.572593 15 16 0 -1.677643 0.000011 0.138244 16 8 0 -2.993026 0.000045 -0.455861 17 8 0 -1.562115 -0.000044 1.578944 18 1 0 -0.765849 -2.271523 0.020176 19 1 0 -0.765805 2.271536 0.020346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743208 4.269944 3.816068 8 C 2.446271 1.494587 2.563702 3.816067 4.269944 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 H 2.174344 3.034129 4.330215 4.882881 4.411390 14 H 3.034130 2.174344 3.141384 4.411391 4.882882 15 S 2.533535 2.533535 3.821064 4.759513 4.759512 16 O 3.757355 3.757355 5.069468 6.098606 6.098606 17 O 3.079176 3.079177 4.074136 4.845621 4.845619 18 H 2.175818 3.347962 4.528779 4.822355 4.113300 19 H 3.347961 2.175817 2.768990 4.113300 4.822353 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743208 2.631571 0.000000 9 H 3.914956 4.601437 2.829724 0.000000 10 H 3.417355 5.356872 4.707723 2.486984 0.000000 11 H 2.158721 4.707723 5.356872 4.313492 2.482710 12 H 1.088134 2.829723 4.601436 5.003051 4.313492 13 H 3.141385 1.105997 3.080927 5.145950 5.964229 14 H 4.330217 3.080927 1.105997 3.280289 5.269811 15 S 3.821062 1.788123 1.788123 4.348170 5.760703 16 O 5.069467 2.674923 2.674923 5.479861 7.100704 17 O 4.074132 2.639270 2.639270 4.570567 5.750345 18 H 2.768990 1.105330 3.630033 5.454155 5.887495 19 H 4.528777 3.630032 1.105330 2.649272 4.835647 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269812 3.280291 0.000000 14 H 5.964231 5.145953 3.142185 0.000000 15 S 5.760702 4.348167 2.445002 2.445002 0.000000 16 O 7.100704 5.479859 2.834826 2.834825 1.443328 17 O 5.750342 4.570562 3.580561 3.580561 1.445324 18 H 4.835647 2.649270 1.746441 4.162354 2.450546 19 H 5.887492 5.454153 4.162353 1.746441 2.450546 16 17 18 19 16 O 0.000000 17 O 2.487557 0.000000 18 H 3.216668 2.867649 0.000000 19 H 3.216669 2.867649 4.543059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637419 0.7217675 0.6446427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5534859454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924471831294E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222400 0.000003408 0.001178908 2 6 0.000222393 -0.000003516 0.001178913 3 6 0.000537928 -0.000044084 -0.000133891 4 6 0.000946621 0.000011485 -0.001688972 5 6 0.000946640 -0.000011374 -0.001689013 6 6 0.000537957 0.000044080 -0.000133943 7 6 0.000245777 -0.000161010 0.001644740 8 6 0.000245779 0.000160861 0.001644710 9 1 0.000044619 -0.000003719 -0.000011719 10 1 0.000094813 -0.000004542 -0.000252313 11 1 0.000094815 0.000004560 -0.000252320 12 1 0.000044624 0.000003719 -0.000011727 13 1 0.000046908 -0.000105030 0.000164755 14 1 0.000046911 0.000105011 0.000164757 15 16 -0.001293582 0.000000011 0.000213674 16 8 0.000661602 0.000000110 -0.002731967 17 8 -0.003704077 0.000000045 0.000291930 18 1 0.000028937 0.000037709 0.000211744 19 1 0.000028934 -0.000037724 0.000211733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704077 RMS 0.000841137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940300 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01163 # 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 0.696781 -0.712498 -0.382815 2 6 0 0.696795 0.712514 -0.382764 3 6 0 1.866642 1.413266 -0.114968 4 6 0 3.035903 0.697279 0.188411 5 6 0 3.035890 -0.697350 0.188363 6 6 0 1.866615 -1.413293 -0.115067 7 6 0 -0.663607 -1.316721 -0.515742 8 6 0 -0.663582 1.316771 -0.515644 9 1 0 1.873472 2.501379 -0.110462 10 1 0 3.946729 1.241346 0.436272 11 1 0 3.946704 -1.241453 0.436187 12 1 0 1.873423 -2.501406 -0.110637 13 1 0 -0.911183 -1.578921 -1.561438 14 1 0 -0.911154 1.579055 -1.561321 15 16 0 -1.680507 0.000011 0.138707 16 8 0 -2.990076 0.000046 -0.468460 17 8 0 -1.579087 -0.000044 1.580434 18 1 0 -0.763742 -2.269393 0.036014 19 1 0 -0.763698 2.269405 0.036182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431841 1.404225 7 C 1.494460 2.446664 3.743743 4.270644 3.816498 8 C 2.446664 1.494460 2.563569 3.816498 4.270644 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.173796 3.037357 4.331487 4.880835 4.406626 14 H 3.037359 2.173796 3.136172 4.406627 4.880837 15 S 2.535972 2.535972 3.826736 4.767933 4.767932 16 O 3.756058 3.756058 5.070490 6.101643 6.101643 17 O 3.088934 3.088935 4.092051 4.870536 4.870534 18 H 2.175423 3.346686 4.528101 4.823036 4.114818 19 H 3.346686 2.175423 2.770291 4.114818 4.823034 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743742 2.633492 0.000000 9 H 3.914681 4.602055 2.829154 0.000000 10 H 3.417303 5.357726 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357726 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 H 3.136173 1.106130 3.088693 5.148639 5.961884 14 H 4.331489 3.088694 1.106130 3.272586 5.263407 15 S 3.826735 1.787783 1.787784 4.353125 5.770203 16 O 5.070489 2.673681 2.673681 5.480779 7.104832 17 O 4.092048 2.639260 2.639260 4.586546 5.777957 18 H 2.770290 1.105462 3.629729 5.453130 5.888466 19 H 4.528099 3.629729 1.105462 2.651411 4.837881 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263407 3.272588 0.000000 14 H 5.961886 5.148642 3.157976 0.000000 15 S 5.770202 4.353123 2.444458 2.444458 0.000000 16 O 7.104831 5.480778 2.830112 2.830112 1.443476 17 O 5.777955 4.586541 3.579149 3.579149 1.445290 18 H 4.837882 2.651410 1.746523 4.169384 2.449735 19 H 5.888464 5.453128 4.169383 1.746523 2.449735 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 3.218915 2.863559 0.000000 19 H 3.218915 2.863559 4.538798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668738 0.7198984 0.6428110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4504199428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928717988849E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217668 0.000003279 0.001134923 2 6 0.000217662 -0.000003381 0.001134927 3 6 0.000514805 -0.000043212 -0.000138359 4 6 0.000894410 0.000011606 -0.001635824 5 6 0.000894426 -0.000011500 -0.001635862 6 6 0.000514828 0.000043209 -0.000138405 7 6 0.000238918 -0.000156983 0.001610115 8 6 0.000238920 0.000156841 0.001610091 9 1 0.000042715 -0.000003646 -0.000012378 10 1 0.000088659 -0.000004459 -0.000243682 11 1 0.000088661 0.000004476 -0.000243689 12 1 0.000042719 0.000003646 -0.000012385 13 1 0.000044685 -0.000103018 0.000162910 14 1 0.000044688 0.000103000 0.000162913 15 16 -0.001230227 0.000000009 0.000216997 16 8 0.000690782 0.000000101 -0.002645434 17 8 -0.003601645 0.000000045 0.000258226 18 1 0.000028664 0.000038386 0.000207462 19 1 0.000028662 -0.000038401 0.000207453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601645 RMS 0.000815696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072136 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25594 # 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 0.698028 -0.712415 -0.375717 2 6 0 0.698042 0.712429 -0.375666 3 6 0 1.869815 1.413124 -0.115879 4 6 0 3.041528 0.697283 0.178139 5 6 0 3.041515 -0.697353 0.178091 6 6 0 1.869787 -1.413151 -0.115978 7 6 0 -0.662052 -1.317685 -0.505555 8 6 0 -0.662027 1.317735 -0.505458 9 1 0 1.876633 2.501247 -0.111428 10 1 0 3.954374 1.241391 0.418347 11 1 0 3.954349 -1.241496 0.418261 12 1 0 1.876584 -2.501274 -0.111604 13 1 0 -0.908019 -1.586920 -1.549983 14 1 0 -0.907990 1.587052 -1.549866 15 16 0 -1.683309 0.000011 0.139188 16 8 0 -2.986906 0.000046 -0.481040 17 8 0 -1.596092 -0.000044 1.581815 18 1 0 -0.761595 -2.267173 0.052031 19 1 0 -0.761552 2.267183 0.052199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 C 1.494332 2.447058 3.744264 4.271305 3.816882 8 C 2.447058 1.494332 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.173258 3.040635 4.332815 4.878824 4.401862 14 H 3.040636 2.173258 3.130938 4.401862 4.878825 15 S 2.538394 2.538395 3.832315 4.776169 4.776169 16 O 3.754655 3.754655 5.071278 6.104316 6.104316 17 O 3.098772 3.098773 4.109953 4.895313 4.895311 18 H 2.175027 3.345369 4.527372 4.823655 4.116293 19 H 3.345368 2.175027 2.771598 4.116292 4.823654 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635420 0.000000 9 H 3.914406 4.602662 2.828561 0.000000 10 H 3.417250 5.358531 4.708546 2.486947 0.000000 11 H 2.158767 4.708546 5.358531 4.313421 2.482887 12 H 1.088154 2.828560 4.602662 5.002521 4.313421 13 H 3.130939 1.106263 3.096541 5.151392 5.959575 14 H 4.332817 3.096541 1.106263 3.264809 5.256989 15 S 3.832314 1.787451 1.787451 4.358002 5.779483 16 O 5.071278 2.672444 2.672444 5.481480 7.108530 17 O 4.109950 2.639265 2.639266 4.602536 5.805384 18 H 2.771598 1.105594 3.629362 5.452045 5.889361 19 H 4.527370 3.629362 1.105594 2.653597 4.840069 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256989 3.264811 0.000000 14 H 5.959577 5.151394 3.173972 0.000000 15 S 5.779482 4.358000 2.443916 2.443916 0.000000 16 O 7.108529 5.481479 2.825397 2.825397 1.443623 17 O 5.805381 4.602532 3.577678 3.577678 1.445260 18 H 4.840069 2.653596 1.746607 4.176428 2.448933 19 H 5.889359 5.452043 4.176428 1.746607 2.448933 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 3.221250 2.859457 0.000000 19 H 3.221250 2.859457 4.534355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698918 0.7180694 0.6410215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3492768360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932836707467E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212549 0.000003094 0.001092813 2 6 0.000212545 -0.000003188 0.001092818 3 6 0.000491960 -0.000042348 -0.000141489 4 6 0.000844329 0.000011727 -0.001584069 5 6 0.000844341 -0.000011626 -0.001584100 6 6 0.000491980 0.000042346 -0.000141530 7 6 0.000231922 -0.000153022 0.001575186 8 6 0.000231924 0.000152887 0.001575168 9 1 0.000040816 -0.000003575 -0.000012848 10 1 0.000082784 -0.000004387 -0.000235362 11 1 0.000082785 0.000004403 -0.000235367 12 1 0.000040819 0.000003575 -0.000012854 13 1 0.000042599 -0.000100968 0.000161007 14 1 0.000042601 0.000100951 0.000161010 15 16 -0.001169320 0.000000008 0.000218286 16 8 0.000716950 0.000000093 -0.002559532 17 8 -0.003498229 0.000000045 0.000224666 18 1 0.000028323 0.000039049 0.000203103 19 1 0.000028322 -0.000039063 0.000203095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498229 RMS 0.000790597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216502 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50025 # 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 0.699281 -0.712330 -0.368667 2 6 0 0.699295 0.712344 -0.368616 3 6 0 1.872939 1.412982 -0.116834 4 6 0 3.047007 0.697289 0.167881 5 6 0 3.046993 -0.697359 0.167832 6 6 0 1.872911 -1.413009 -0.116934 7 6 0 -0.660495 -1.318653 -0.495280 8 6 0 -0.660470 1.318702 -0.495183 9 1 0 1.879746 2.501115 -0.112456 10 1 0 3.961792 1.241435 0.400487 11 1 0 3.961768 -1.241539 0.400401 12 1 0 1.879697 -2.501142 -0.112632 13 1 0 -0.904920 -1.595021 -1.538347 14 1 0 -0.904890 1.595152 -1.538229 15 16 0 -1.686050 0.000011 0.139686 16 8 0 -2.983516 0.000046 -0.493596 17 8 0 -1.613121 -0.000043 1.583079 18 1 0 -0.759413 -2.264858 0.068227 19 1 0 -0.759370 2.264867 0.068394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408279 1.404177 0.000000 5 C 2.408279 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447451 3.744774 4.271928 3.817223 8 C 2.447451 1.494205 2.563239 3.817223 4.271928 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914132 3.416323 2.166766 13 H 2.172730 3.043962 4.334198 4.876845 4.397097 14 H 3.043964 2.172730 3.125681 4.397097 4.876847 15 S 2.540799 2.540799 3.837798 4.784226 4.784226 16 O 3.753143 3.753143 5.071833 6.106628 6.106627 17 O 3.108676 3.108677 4.127827 4.919944 4.919942 18 H 2.174629 3.344008 4.526592 4.824218 4.117730 19 H 3.344008 2.174629 2.772917 4.117730 4.824217 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744774 2.637354 0.000000 9 H 3.914132 4.603260 2.827945 0.000000 10 H 3.417194 5.359289 4.708875 2.486930 0.000000 11 H 2.158786 4.708875 5.359289 4.313385 2.482973 12 H 1.088163 2.827945 4.603259 5.002257 4.313385 13 H 3.125682 1.106396 3.104469 5.154207 5.957302 14 H 4.334200 3.104469 1.106396 3.256961 5.250556 15 S 3.837797 1.787126 1.787126 4.362797 5.788547 16 O 5.071832 2.671217 2.671216 5.481963 7.111802 17 O 4.127824 2.639280 2.639281 4.618522 5.832619 18 H 2.772916 1.105726 3.628928 5.450899 5.890184 19 H 4.526590 3.628928 1.105726 2.655833 4.842217 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250556 3.256963 0.000000 14 H 5.957303 5.154210 3.190173 0.000000 15 S 5.788546 4.362795 2.443376 2.443376 0.000000 16 O 7.111802 5.481963 2.820693 2.820692 1.443767 17 O 5.832617 4.618518 3.576143 3.576143 1.445234 18 H 4.842218 2.655832 1.746692 4.183484 2.448141 19 H 5.890182 5.450898 4.183484 1.746692 2.448141 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 3.223673 2.855342 0.000000 19 H 3.223674 2.855342 4.529725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728009 0.7162808 0.6392739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2501054125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936829924789E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207139 0.000002888 0.001052328 2 6 0.000207135 -0.000002978 0.001052331 3 6 0.000469523 -0.000041492 -0.000143522 4 6 0.000796269 0.000011851 -0.001533552 5 6 0.000796281 -0.000011753 -0.001533581 6 6 0.000469538 0.000041491 -0.000143560 7 6 0.000224848 -0.000149059 0.001539946 8 6 0.000224851 0.000148929 0.001539930 9 1 0.000038935 -0.000003505 -0.000013166 10 1 0.000077172 -0.000004324 -0.000227309 11 1 0.000077173 0.000004340 -0.000227314 12 1 0.000038938 0.000003505 -0.000013172 13 1 0.000040633 -0.000098859 0.000159036 14 1 0.000040636 0.000098842 0.000159039 15 16 -0.001110748 0.000000006 0.000218027 16 8 0.000740263 0.000000086 -0.002474349 17 8 -0.003394439 0.000000046 0.000191588 18 1 0.000027927 0.000039689 0.000198654 19 1 0.000027925 -0.000039702 0.000198646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394439 RMS 0.000765861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372946 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74456 # 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 0.700538 -0.712244 -0.361661 2 6 0 0.700552 0.712258 -0.361610 3 6 0 1.876012 1.412840 -0.117830 4 6 0 3.052340 0.697297 0.157634 5 6 0 3.052327 -0.697366 0.157585 6 6 0 1.875985 -1.412867 -0.117930 7 6 0 -0.658935 -1.319623 -0.484917 8 6 0 -0.658910 1.319671 -0.484820 9 1 0 1.882807 2.500983 -0.113536 10 1 0 3.968989 1.241478 0.382685 11 1 0 3.968965 -1.241580 0.382598 12 1 0 1.882759 -2.501011 -0.113713 13 1 0 -0.901881 -1.603222 -1.526528 14 1 0 -0.901851 1.603352 -1.526410 15 16 0 -1.688731 0.000011 0.140198 16 8 0 -2.979909 0.000047 -0.506124 17 8 0 -1.630166 -0.000043 1.584221 18 1 0 -0.757198 -2.262447 0.084598 19 1 0 -0.757155 2.262455 0.084765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825707 2.431571 1.404148 7 C 1.494078 2.447846 3.745273 4.272517 3.817523 8 C 2.447846 1.494078 2.563044 3.817523 4.272517 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.172212 3.047339 4.335638 4.874900 4.392331 14 H 3.047340 2.172212 3.120403 4.392331 4.874902 15 S 2.543182 2.543183 3.843183 4.792104 4.792104 16 O 3.751522 3.751522 5.072152 6.108581 6.108581 17 O 3.118633 3.118634 4.145661 4.944421 4.944420 18 H 2.174229 3.342605 4.525761 4.824728 4.119137 19 H 3.342604 2.174229 2.774249 4.119136 4.824727 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745273 2.639295 0.000000 9 H 3.913859 4.603848 2.827309 0.000000 10 H 3.417137 5.360005 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360005 4.313350 2.483058 12 H 1.088173 2.827309 4.603848 5.001994 4.313350 13 H 3.120404 1.106528 3.112475 5.157086 5.955064 14 H 4.335639 3.112475 1.106528 3.249042 5.244109 15 S 3.843182 1.786808 1.786808 4.367508 5.797399 16 O 5.072152 2.670000 2.669999 5.482227 7.114655 17 O 4.145659 2.639302 2.639303 4.634490 5.859659 18 H 2.774249 1.105857 3.628426 5.449694 5.890942 19 H 4.525760 3.628426 1.105857 2.658123 4.844336 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244109 3.249044 0.000000 14 H 5.955065 5.157088 3.206575 0.000000 15 S 5.797398 4.367507 2.442839 2.442839 0.000000 16 O 7.114655 5.482227 2.816007 2.816007 1.443909 17 O 5.859657 4.634486 3.574541 3.574541 1.445211 18 H 4.844336 2.658122 1.746779 4.190546 2.447358 19 H 5.890940 5.449692 4.190546 1.746779 2.447358 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 3.226186 2.851213 0.000000 19 H 3.226186 2.851213 4.524903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756057 0.7145326 0.6375678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529394941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940699573636E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201583 0.000002545 0.001013286 2 6 0.000201580 -0.000002631 0.001013292 3 6 0.000447421 -0.000040643 -0.000144697 4 6 0.000750218 0.000011860 -0.001484132 5 6 0.000750228 -0.000011766 -0.001484160 6 6 0.000447436 0.000040642 -0.000144731 7 6 0.000217734 -0.000145041 0.001504412 8 6 0.000217736 0.000144916 0.001504401 9 1 0.000037084 -0.000003435 -0.000013363 10 1 0.000071811 -0.000004268 -0.000219495 11 1 0.000071812 0.000004283 -0.000219499 12 1 0.000037086 0.000003436 -0.000013368 13 1 0.000038772 -0.000096686 0.000156999 14 1 0.000038775 0.000096671 0.000157002 15 16 -0.001054407 0.000000007 0.000216574 16 8 0.000760876 0.000000079 -0.002389975 17 8 -0.003290713 0.000000044 0.000159229 18 1 0.000027484 0.000040303 0.000194116 19 1 0.000027483 -0.000040316 0.000194108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290713 RMS 0.000741498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541712 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98887 # 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 0.701798 -0.712158 -0.354696 2 6 0 0.701812 0.712171 -0.354645 3 6 0 1.879033 1.412700 -0.118863 4 6 0 3.057531 0.697305 0.147398 5 6 0 3.057517 -0.697373 0.147349 6 6 0 1.879006 -1.412726 -0.118963 7 6 0 -0.657375 -1.320596 -0.474469 8 6 0 -0.657350 1.320643 -0.474372 9 1 0 1.885816 2.500853 -0.114664 10 1 0 3.975968 1.241520 0.364936 11 1 0 3.975943 -1.241621 0.364849 12 1 0 1.885768 -2.500880 -0.114841 13 1 0 -0.898900 -1.611522 -1.514527 14 1 0 -0.898870 1.611651 -1.514409 15 16 0 -1.691351 0.000011 0.140721 16 8 0 -2.976086 0.000047 -0.518621 17 8 0 -1.647221 -0.000043 1.585238 18 1 0 -0.754953 -2.259938 0.101141 19 1 0 -0.754910 2.259945 0.101307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 C 1.493952 2.448241 3.745761 4.273074 3.817785 8 C 2.448241 1.493952 2.562830 3.817785 4.273074 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 H 2.171704 3.050763 4.337131 4.872989 4.387566 14 H 3.050764 2.171704 3.115105 4.387566 4.872990 15 S 2.545542 2.545542 3.848469 4.799806 4.799806 16 O 3.749791 3.749791 5.072236 6.110178 6.110178 17 O 3.128633 3.128634 4.163445 4.968739 4.968738 18 H 2.173829 3.341158 4.524882 4.825190 4.120518 19 H 3.341157 2.173829 2.775600 4.120518 4.825189 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745761 2.641239 0.000000 9 H 3.913587 4.604427 2.826654 0.000000 10 H 3.417079 5.360681 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360681 4.313314 2.483141 12 H 1.088182 2.826654 4.604427 5.001732 4.313314 13 H 3.115105 1.106659 3.120555 5.160028 5.952862 14 H 4.337133 3.120556 1.106659 3.241056 5.237650 15 S 3.848469 1.786496 1.786496 4.372134 5.806041 16 O 5.072235 2.668795 2.668795 5.482271 7.117090 17 O 4.163443 2.639328 2.639328 4.650430 5.886499 18 H 2.775600 1.105989 3.627851 5.448427 5.891639 19 H 4.524881 3.627851 1.105989 2.660472 4.846431 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237650 3.241057 0.000000 14 H 5.952863 5.160029 3.223173 0.000000 15 S 5.806041 4.372132 2.442307 2.442307 0.000000 16 O 7.117090 5.482271 2.811349 2.811349 1.444048 17 O 5.886497 4.650426 3.572869 3.572870 1.445191 18 H 4.846431 2.660471 1.746868 4.197608 2.446585 19 H 5.891637 5.448426 4.197608 1.746868 2.446585 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 3.228788 2.847071 0.000000 19 H 3.228788 2.847072 4.519883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783100 0.7128248 0.6359026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578029637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944447586771E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195866 0.000002203 0.000975520 2 6 0.000195863 -0.000002284 0.000975524 3 6 0.000425853 -0.000039802 -0.000145138 4 6 0.000706022 0.000011891 -0.001435742 5 6 0.000706030 -0.000011801 -0.001435765 6 6 0.000425865 0.000039802 -0.000145168 7 6 0.000210614 -0.000140961 0.001468635 8 6 0.000210617 0.000140842 0.001468625 9 1 0.000035267 -0.000003367 -0.000013463 10 1 0.000066687 -0.000004217 -0.000211892 11 1 0.000066688 0.000004231 -0.000211896 12 1 0.000035269 0.000003368 -0.000013467 13 1 0.000037006 -0.000094443 0.000154896 14 1 0.000037008 0.000094429 0.000154900 15 16 -0.001000210 0.000000006 0.000214188 16 8 0.000778930 0.000000074 -0.002306503 17 8 -0.003187379 0.000000043 0.000127773 18 1 0.000027003 0.000040886 0.000189488 19 1 0.000027001 -0.000040900 0.000189483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187379 RMS 0.000717521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723267 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23318 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703059 -0.712071 -0.347771 2 6 0 0.703072 0.712083 -0.347719 3 6 0 1.882001 1.412560 -0.119931 4 6 0 3.062578 0.697315 0.137171 5 6 0 3.062565 -0.697383 0.137121 6 6 0 1.881973 -1.412587 -0.120031 7 6 0 -0.655814 -1.321570 -0.463936 8 6 0 -0.655789 1.321617 -0.463840 9 1 0 1.888769 2.500723 -0.115834 10 1 0 3.982731 1.241561 0.347236 11 1 0 3.982707 -1.241661 0.347149 12 1 0 1.888721 -2.500750 -0.116012 13 1 0 -0.895975 -1.619917 -1.502346 14 1 0 -0.895945 1.620044 -1.502227 15 16 0 -1.693911 0.000011 0.141253 16 8 0 -2.972047 0.000048 -0.531084 17 8 0 -1.664281 -0.000043 1.586125 18 1 0 -0.752679 -2.257328 0.117851 19 1 0 -0.752636 2.257333 0.118016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825146 2.431392 1.404080 7 C 1.493826 2.448637 3.746239 4.273601 3.818012 8 C 2.448637 1.493826 2.562600 3.818012 4.273601 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913317 3.416089 2.166592 13 H 2.171206 3.054233 4.338679 4.871111 4.382803 14 H 3.054234 2.171206 3.109787 4.382803 4.871112 15 S 2.547876 2.547876 3.853655 4.807332 4.807332 16 O 3.747949 3.747949 5.072082 6.111420 6.111420 17 O 3.138667 3.138668 4.181170 4.992892 4.992891 18 H 2.173429 3.339666 4.523953 4.825606 4.121879 19 H 3.339666 2.173429 2.776971 4.121879 4.825605 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746239 2.643187 0.000000 9 H 3.913317 4.604997 2.825981 0.000000 10 H 3.417019 5.361319 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361319 4.313278 2.483222 12 H 1.088192 2.825981 4.604997 5.001472 4.313278 13 H 3.109787 1.106789 3.128706 5.163030 5.950696 14 H 4.338680 3.128707 1.106789 3.233003 5.231180 15 S 3.853654 1.786191 1.786191 4.376671 5.814477 16 O 5.072082 2.667606 2.667606 5.482093 7.119111 17 O 4.181168 2.639355 2.639355 4.666332 5.913135 18 H 2.776971 1.106120 3.627202 5.447100 5.892279 19 H 4.523952 3.627202 1.106120 2.662883 4.848509 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231180 3.233005 0.000000 14 H 5.950697 5.163032 3.239961 0.000000 15 S 5.814477 4.376670 2.441779 2.441779 0.000000 16 O 7.119111 5.482093 2.806726 2.806726 1.444185 17 O 5.913133 4.666329 3.571126 3.571126 1.445176 18 H 4.848509 2.662882 1.746958 4.204663 2.445822 19 H 5.892278 5.447099 4.204663 1.746958 2.445822 16 17 18 19 16 O 0.000000 17 O 2.488540 0.000000 18 H 3.231479 2.842918 0.000000 19 H 3.231479 2.842918 4.514661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809170 0.7111573 0.6342781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647138501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948075899093E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190070 0.000001803 0.000938916 2 6 0.000190068 -0.000001880 0.000938921 3 6 0.000404767 -0.000038967 -0.000144994 4 6 0.000663650 0.000011868 -0.001388293 5 6 0.000663657 -0.000011780 -0.001388312 6 6 0.000404777 0.000038968 -0.000145019 7 6 0.000203511 -0.000136819 0.001432645 8 6 0.000203512 0.000136704 0.001432639 9 1 0.000033492 -0.000003300 -0.000013485 10 1 0.000061793 -0.000004170 -0.000204484 11 1 0.000061794 0.000004184 -0.000204487 12 1 0.000033494 0.000003300 -0.000013488 13 1 0.000035328 -0.000092138 0.000152729 14 1 0.000035330 0.000092124 0.000152733 15 16 -0.000948055 0.000000004 0.000211112 16 8 0.000794517 0.000000070 -0.002224048 17 8 -0.003084682 0.000000042 0.000097358 18 1 0.000026489 0.000041439 0.000184782 19 1 0.000026488 -0.000041452 0.000184776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084682 RMS 0.000693936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916808 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47749 # 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 0.704319 -0.711984 -0.340882 2 6 0 0.704333 0.711996 -0.340831 3 6 0 1.884912 1.412421 -0.121030 4 6 0 3.067484 0.697326 0.126952 5 6 0 3.067471 -0.697393 0.126903 6 6 0 1.884885 -1.412448 -0.121131 7 6 0 -0.654253 -1.322545 -0.453321 8 6 0 -0.654228 1.322590 -0.453225 9 1 0 1.891665 2.500594 -0.117043 10 1 0 3.989282 1.241601 0.329583 11 1 0 3.989258 -1.241701 0.329496 12 1 0 1.891617 -2.500621 -0.117221 13 1 0 -0.893104 -1.628404 -1.489984 14 1 0 -0.893074 1.628530 -1.489865 15 16 0 -1.696412 0.000011 0.141794 16 8 0 -2.967796 0.000048 -0.543509 17 8 0 -1.681340 -0.000042 1.586879 18 1 0 -0.750379 -2.254614 0.134724 19 1 0 -0.750336 2.254618 0.134889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746707 4.274099 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274099 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913049 3.416013 2.166532 13 H 2.170719 3.057749 4.340279 4.869267 4.378043 14 H 3.057750 2.170719 3.104451 4.378043 4.869268 15 S 2.550181 2.550181 3.858739 4.814684 4.814683 16 O 3.745994 3.745994 5.071692 6.112309 6.112309 17 O 3.148728 3.148729 4.198828 5.016875 5.016874 18 H 2.173029 3.338130 4.522977 4.825981 4.123224 19 H 3.338130 2.173029 2.778367 4.123224 4.825980 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645135 0.000000 9 H 3.913049 4.605558 2.825293 0.000000 10 H 3.416959 5.361922 4.709727 2.486873 0.000000 11 H 2.158843 4.709728 5.361921 4.313243 2.483302 12 H 1.088201 2.825293 4.605558 5.001214 4.313242 13 H 3.104452 1.106919 3.136925 5.166094 5.948567 14 H 4.340281 3.136925 1.106919 3.224888 5.224701 15 S 3.858738 1.785892 1.785892 4.381119 5.822708 16 O 5.071692 2.666433 2.666433 5.481693 7.120722 17 O 4.198827 2.639382 2.639382 4.682188 5.939564 18 H 2.778367 1.106251 3.626475 5.445712 5.892867 19 H 4.522976 3.626475 1.106251 2.665360 4.850576 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224702 3.224889 0.000000 14 H 5.948568 5.166095 3.256934 0.000000 15 S 5.822708 4.381118 2.441257 2.441257 0.000000 16 O 7.120721 5.481693 2.802145 2.802144 1.444319 17 O 5.939563 4.682186 3.569308 3.569308 1.445163 18 H 4.850576 2.665359 1.747051 4.211705 2.445069 19 H 5.892866 5.445711 4.211705 1.747051 2.445069 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 3.234260 2.838756 0.000000 19 H 3.234260 2.838756 4.509233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834295 0.7095299 0.6326939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8736839842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951586449007E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184188 0.000001409 0.000903368 2 6 0.000184186 -0.000001483 0.000903374 3 6 0.000384268 -0.000038141 -0.000144349 4 6 0.000622998 0.000011866 -0.001341750 5 6 0.000623003 -0.000011781 -0.001341767 6 6 0.000384276 0.000038143 -0.000144369 7 6 0.000196438 -0.000132605 0.001396504 8 6 0.000196439 0.000132494 0.001396501 9 1 0.000031761 -0.000003234 -0.000013441 10 1 0.000057118 -0.000004127 -0.000197249 11 1 0.000057119 0.000004140 -0.000197251 12 1 0.000031762 0.000003234 -0.000013444 13 1 0.000033727 -0.000089769 0.000150505 14 1 0.000033729 0.000089757 0.000150509 15 16 -0.000897887 0.000000006 0.000207461 16 8 0.000807790 0.000000066 -0.002142663 17 8 -0.002982812 0.000000038 0.000068065 18 1 0.000025950 0.000041958 0.000180000 19 1 0.000025949 -0.000041971 0.000179996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982812 RMS 0.000670749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124924 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72180 # 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 0.705578 -0.711897 -0.334029 2 6 0 0.705592 0.711908 -0.333977 3 6 0 1.887768 1.412283 -0.122160 4 6 0 3.072250 0.697337 0.116742 5 6 0 3.072236 -0.697404 0.116693 6 6 0 1.887741 -1.412310 -0.122260 7 6 0 -0.652693 -1.323518 -0.442625 8 6 0 -0.652668 1.323563 -0.442528 9 1 0 1.894502 2.500466 -0.118286 10 1 0 3.995623 1.241641 0.311975 11 1 0 3.995599 -1.241739 0.311887 12 1 0 1.894454 -2.500493 -0.118464 13 1 0 -0.890286 -1.636979 -1.477441 14 1 0 -0.890255 1.637104 -1.477321 15 16 0 -1.698854 0.000011 0.142343 16 8 0 -2.963331 0.000048 -0.555893 17 8 0 -1.698394 -0.000042 1.587497 18 1 0 -0.748054 -2.251795 0.151757 19 1 0 -0.748011 2.251797 0.151922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747166 4.274570 3.818371 8 C 2.449429 1.493578 2.562093 3.818371 4.274570 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912784 3.415939 2.166472 13 H 2.170242 3.061308 4.341932 4.867457 4.373288 14 H 3.061309 2.170242 3.099100 4.373288 4.867458 15 S 2.552457 2.552457 3.863720 4.821862 4.821861 16 O 3.743926 3.743926 5.071064 6.112846 6.112846 17 O 3.158810 3.158811 4.216414 5.040684 5.040684 18 H 2.172629 3.336549 4.521953 4.826316 4.124558 19 H 3.336549 2.172629 2.779790 4.124558 4.826315 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747166 2.647081 0.000000 9 H 3.912784 4.606110 2.824590 0.000000 10 H 3.416897 5.362491 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362491 4.313207 2.483380 12 H 1.088210 2.824590 4.606110 5.000958 4.313207 13 H 3.099100 1.107047 3.145206 5.169216 5.946475 14 H 4.341933 3.145206 1.107047 3.216713 5.218216 15 S 3.863719 1.785600 1.785600 4.385477 5.830736 16 O 5.071064 2.665278 2.665277 5.481070 7.121923 17 O 4.216412 2.639408 2.639408 4.697993 5.965782 18 H 2.779790 1.106381 3.625666 5.444263 5.893406 19 H 4.521952 3.625666 1.106381 2.667906 4.852638 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218216 3.216714 0.000000 14 H 5.946476 5.169218 3.274084 0.000000 15 S 5.830736 4.385476 2.440741 2.440741 0.000000 16 O 7.121923 5.481070 2.797611 2.797610 1.444450 17 O 5.965781 4.697990 3.567415 3.567415 1.445155 18 H 4.852639 2.667906 1.747144 4.218726 2.444327 19 H 5.893405 5.444262 4.218726 1.747144 2.444327 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 3.237131 2.834587 0.000000 19 H 3.237131 2.834587 4.503592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858501 0.7079426 0.6311496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847239570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954981178671E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178234 0.000001056 0.000868805 2 6 0.000178232 -0.000001125 0.000868807 3 6 0.000364395 -0.000037324 -0.000143277 4 6 0.000583993 0.000011905 -0.001296068 5 6 0.000583998 -0.000011822 -0.001296083 6 6 0.000364401 0.000037326 -0.000143296 7 6 0.000189421 -0.000128347 0.001360249 8 6 0.000189424 0.000128241 0.001360248 9 1 0.000030077 -0.000003168 -0.000013346 10 1 0.000052655 -0.000004086 -0.000190181 11 1 0.000052655 0.000004099 -0.000190184 12 1 0.000030078 0.000003168 -0.000013350 13 1 0.000032197 -0.000087342 0.000148224 14 1 0.000032200 0.000087328 0.000148229 15 16 -0.000849643 0.000000000 0.000203374 16 8 0.000818824 0.000000064 -0.002062443 17 8 -0.002881918 0.000000040 0.000039988 18 1 0.000025389 0.000042441 0.000175155 19 1 0.000025388 -0.000042453 0.000175149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881918 RMS 0.000647965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346654 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96611 # 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 0.706835 -0.711810 -0.327210 2 6 0 0.706849 0.711821 -0.327158 3 6 0 1.890565 1.412147 -0.123318 4 6 0 3.076875 0.697350 0.106540 5 6 0 3.076862 -0.697416 0.106491 6 6 0 1.890539 -1.412174 -0.123419 7 6 0 -0.651135 -1.324491 -0.431848 8 6 0 -0.651110 1.324534 -0.431752 9 1 0 1.897280 2.500339 -0.119561 10 1 0 4.001756 1.241680 0.294410 11 1 0 4.001732 -1.241776 0.294322 12 1 0 1.897232 -2.500366 -0.119740 13 1 0 -0.887519 -1.645640 -1.464718 14 1 0 -0.887488 1.645764 -1.464597 15 16 0 -1.701236 0.000011 0.142898 16 8 0 -2.958653 0.000049 -0.568233 17 8 0 -1.715439 -0.000042 1.587977 18 1 0 -0.745706 -2.248866 0.168945 19 1 0 -0.745663 2.248868 0.169110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449825 3.747615 4.275015 3.818506 8 C 2.449825 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880597 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.169776 3.064910 4.343635 4.865683 4.368539 14 H 3.064910 2.169776 3.093734 4.368539 4.865684 15 S 2.554701 2.554701 3.868596 4.828866 4.828866 16 O 3.741743 3.741743 5.070197 6.113031 6.113031 17 O 3.168906 3.168907 4.233920 5.064315 5.064314 18 H 2.172231 3.334922 4.520881 4.826615 4.125884 19 H 3.334921 2.172231 2.781244 4.125884 4.826614 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747615 2.649025 0.000000 9 H 3.912520 4.606654 2.823874 0.000000 10 H 3.416834 5.363028 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363028 4.313171 2.483456 12 H 1.088219 2.823874 4.606654 5.000705 4.313171 13 H 3.093734 1.107174 3.153545 5.172397 5.944422 14 H 4.343636 3.153545 1.107174 3.208481 5.211727 15 S 3.868596 1.785315 1.785315 4.389743 5.838563 16 O 5.070197 2.664141 2.664141 5.480223 7.122717 17 O 4.233918 2.639432 2.639432 4.713738 5.991786 18 H 2.781243 1.106511 3.624773 5.442753 5.893899 19 H 4.520880 3.624773 1.106511 2.670527 4.854700 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211727 3.208482 0.000000 14 H 5.944423 5.172398 3.291404 0.000000 15 S 5.838563 4.389742 2.440232 2.440232 0.000000 16 O 7.122717 5.480223 2.793130 2.793130 1.444578 17 O 5.991785 4.713736 3.565444 3.565444 1.445149 18 H 4.854700 2.670526 1.747240 4.225720 2.443597 19 H 5.893898 5.442752 4.225720 1.747240 2.443597 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 3.240091 2.830414 0.000000 19 H 3.240091 2.830414 4.497734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881812 0.7063951 0.6296449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978408829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958262033513E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172315 0.000000583 0.000835183 2 6 0.000172314 -0.000000650 0.000835187 3 6 0.000344980 -0.000036513 -0.000141884 4 6 0.000546678 0.000011828 -0.001251199 5 6 0.000546681 -0.000011749 -0.001251213 6 6 0.000344986 0.000036515 -0.000141901 7 6 0.000182464 -0.000124037 0.001323927 8 6 0.000182466 0.000123933 0.001323925 9 1 0.000028441 -0.000003103 -0.000013212 10 1 0.000048396 -0.000004048 -0.000183272 11 1 0.000048396 0.000004060 -0.000183274 12 1 0.000028442 0.000003104 -0.000013214 13 1 0.000030735 -0.000084862 0.000145894 14 1 0.000030737 0.000084849 0.000145899 15 16 -0.000803261 0.000000003 0.000198936 16 8 0.000827728 0.000000059 -0.001983436 17 8 -0.002782119 0.000000038 0.000013156 18 1 0.000024811 0.000042889 0.000170250 19 1 0.000024810 -0.000042901 0.000170246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782119 RMS 0.000625584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583689 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21042 # 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 0.708089 -0.711724 -0.320425 2 6 0 0.708102 0.711734 -0.320373 3 6 0 1.893305 1.412012 -0.124503 4 6 0 3.081361 0.697363 0.096347 5 6 0 3.081347 -0.697428 0.096297 6 6 0 1.893278 -1.412039 -0.124604 7 6 0 -0.649578 -1.325460 -0.420993 8 6 0 -0.649553 1.325503 -0.420896 9 1 0 1.899996 2.500213 -0.120866 10 1 0 4.007683 1.241718 0.276887 11 1 0 4.007659 -1.241813 0.276798 12 1 0 1.899949 -2.500240 -0.121045 13 1 0 -0.884802 -1.654383 -1.451814 14 1 0 -0.884771 1.654506 -1.451693 15 16 0 -1.703559 0.000011 0.143458 16 8 0 -2.953765 0.000049 -0.580525 17 8 0 -1.732471 -0.000042 1.588316 18 1 0 -0.743335 -2.245827 0.186285 19 1 0 -0.743292 2.245828 0.186449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450220 3.748054 4.275436 3.818614 8 C 2.450220 1.493334 2.561534 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880726 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 H 2.169320 3.068552 4.345389 4.863945 4.363800 14 H 3.068552 2.169320 3.088356 4.363800 4.863945 15 S 2.556912 2.556913 3.873368 4.835698 4.835698 16 O 3.739444 3.739444 5.069090 6.112867 6.112867 17 O 3.179012 3.179012 4.251340 5.087762 5.087761 18 H 2.171833 3.333248 4.519762 4.826879 4.127206 19 H 3.333247 2.171833 2.782729 4.127206 4.826878 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748054 2.650963 0.000000 9 H 3.912260 4.607188 2.823148 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823148 4.607188 5.000454 4.313136 13 H 3.088356 1.107300 3.161938 5.175635 5.942408 14 H 4.345390 3.161938 1.107300 3.200195 5.205236 15 S 3.873368 1.785036 1.785036 4.393916 5.846189 16 O 5.069090 2.663025 2.663025 5.479152 7.123106 17 O 4.251339 2.639453 2.639454 4.729418 6.017572 18 H 2.782729 1.106640 3.623791 5.441180 5.894349 19 H 4.519761 3.623791 1.106640 2.673225 4.856766 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205236 3.200196 0.000000 14 H 5.942408 5.175636 3.308889 0.000000 15 S 5.846189 4.393915 2.439729 2.439729 0.000000 16 O 7.123106 5.479152 2.788709 2.788708 1.444702 17 O 6.017571 4.729417 3.563394 3.563395 1.445147 18 H 4.856766 2.673224 1.747337 4.232679 2.442878 19 H 5.894348 5.441180 4.232679 1.747337 2.442878 16 17 18 19 16 O 0.000000 17 O 2.489063 0.000000 18 H 3.243140 2.826240 0.000000 19 H 3.243140 2.826241 4.491655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904248 0.7048874 0.6281797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130412029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961430961064E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166368 0.000000143 0.000802445 2 6 0.000166367 -0.000000207 0.000802449 3 6 0.000326196 -0.000035712 -0.000140186 4 6 0.000510917 0.000011784 -0.001207146 5 6 0.000510921 -0.000011707 -0.001207158 6 6 0.000326200 0.000035715 -0.000140199 7 6 0.000175580 -0.000119694 0.001287574 8 6 0.000175582 0.000119595 0.001287575 9 1 0.000026856 -0.000003039 -0.000013041 10 1 0.000044334 -0.000004011 -0.000176512 11 1 0.000044334 0.000004023 -0.000176514 12 1 0.000026857 0.000003040 -0.000013044 13 1 0.000029335 -0.000082333 0.000143516 14 1 0.000029337 0.000082321 0.000143521 15 16 -0.000758690 0.000000002 0.000194224 16 8 0.000834580 0.000000057 -0.001905706 17 8 -0.002683512 0.000000036 -0.000012384 18 1 0.000024219 0.000043299 0.000165295 19 1 0.000024217 -0.000043311 0.000165291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683512 RMS 0.000603611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836606 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45473 # 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 0.709338 -0.711637 -0.313672 2 6 0 0.709352 0.711647 -0.313621 3 6 0 1.895984 1.411879 -0.125715 4 6 0 3.085707 0.697377 0.086161 5 6 0 3.085693 -0.697442 0.086112 6 6 0 1.895957 -1.411905 -0.125816 7 6 0 -0.648024 -1.326426 -0.410061 8 6 0 -0.647999 1.326468 -0.409964 9 1 0 1.902651 2.500089 -0.122199 10 1 0 4.013405 1.241754 0.259405 11 1 0 4.013381 -1.241849 0.259317 12 1 0 1.902604 -2.500116 -0.122379 13 1 0 -0.882135 -1.663204 -1.438730 14 1 0 -0.882103 1.663326 -1.438608 15 16 0 -1.705824 0.000011 0.144024 16 8 0 -2.948665 0.000050 -0.592768 17 8 0 -1.749486 -0.000042 1.588513 18 1 0 -0.740943 -2.242675 0.203771 19 1 0 -0.740901 2.242674 0.203935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450614 3.748485 4.275834 3.818698 8 C 2.450614 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.168875 3.072233 4.347193 4.862243 4.359071 14 H 3.072233 2.168875 3.082967 4.359071 4.862243 15 S 2.559089 2.559089 3.878034 4.842358 4.842358 16 O 3.737028 3.737028 5.067743 6.112352 6.112352 17 O 3.189121 3.189122 4.268671 5.111022 5.111022 18 H 2.171438 3.331526 4.518596 4.827110 4.128527 19 H 3.331526 2.171438 2.784250 4.128527 4.827109 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748485 2.652893 0.000000 9 H 3.912002 4.607713 2.822412 0.000000 10 H 3.416707 5.364014 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364014 4.313101 2.483603 12 H 1.088237 2.822412 4.607713 5.000205 4.313101 13 H 3.082967 1.107424 3.170381 5.178928 5.940434 14 H 4.347193 3.170381 1.107424 3.191859 5.198747 15 S 3.878034 1.784764 1.784764 4.397995 5.853616 16 O 5.067743 2.661929 2.661929 5.477855 7.123092 17 O 4.268670 2.639471 2.639472 4.745029 6.043137 18 H 2.784250 1.106769 3.622718 5.439546 5.894758 19 H 4.518595 3.622718 1.106769 2.676003 4.858841 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198747 3.191860 0.000000 14 H 5.940434 5.178929 3.326530 0.000000 15 S 5.853615 4.397994 2.439233 2.439233 0.000000 16 O 7.123092 5.477855 2.784351 2.784351 1.444824 17 O 6.043136 4.745027 3.561264 3.561265 1.445149 18 H 4.858841 2.676003 1.747435 4.239597 2.442172 19 H 5.894757 5.439545 4.239597 1.747435 2.442172 16 17 18 19 16 O 0.000000 17 O 2.489180 0.000000 18 H 3.246278 2.822069 0.000000 19 H 3.246278 2.822069 4.485349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925829 0.7034193 0.6267535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303301422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964489909589E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160435 -0.000000310 0.000770562 2 6 0.000160434 0.000000249 0.000770565 3 6 0.000307991 -0.000034920 -0.000138233 4 6 0.000476697 0.000011723 -0.001163888 5 6 0.000476700 -0.000011649 -0.001163898 6 6 0.000307995 0.000034924 -0.000138245 7 6 0.000168777 -0.000115327 0.001251228 8 6 0.000168778 0.000115230 0.001251230 9 1 0.000025322 -0.000002976 -0.000012843 10 1 0.000040464 -0.000003975 -0.000169898 11 1 0.000040464 0.000003987 -0.000169899 12 1 0.000025322 0.000002976 -0.000012845 13 1 0.000027996 -0.000079760 0.000141094 14 1 0.000027998 0.000079748 0.000141098 15 16 -0.000715884 0.000000002 0.000189296 16 8 0.000839461 0.000000055 -0.001829298 17 8 -0.002586179 0.000000035 -0.000036612 18 1 0.000023614 0.000043670 0.000160296 19 1 0.000023613 -0.000043681 0.000160291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586179 RMS 0.000582045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106668 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69904 # 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 0.710583 -0.711551 -0.306952 2 6 0 0.710596 0.711560 -0.306901 3 6 0 1.898603 1.411747 -0.126952 4 6 0 3.089914 0.697392 0.075985 5 6 0 3.089901 -0.697456 0.075935 6 6 0 1.898576 -1.411773 -0.127053 7 6 0 -0.646472 -1.327386 -0.399052 8 6 0 -0.646447 1.327428 -0.398956 9 1 0 1.905243 2.499967 -0.123559 10 1 0 4.018924 1.241791 0.241965 11 1 0 4.018900 -1.241884 0.241877 12 1 0 1.905195 -2.499994 -0.123738 13 1 0 -0.879516 -1.672100 -1.425464 14 1 0 -0.879485 1.672221 -1.425342 15 16 0 -1.708029 0.000011 0.144593 16 8 0 -2.943354 0.000050 -0.604959 17 8 0 -1.766482 -0.000041 1.588564 18 1 0 -0.738532 -2.239407 0.221401 19 1 0 -0.738489 2.239405 0.221565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 C 1.493095 2.451006 3.748906 4.276210 3.818758 8 C 2.451006 1.493095 2.560932 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415659 2.166227 13 H 2.168441 3.075951 4.349045 4.860578 4.354354 14 H 3.075952 2.168441 3.077569 4.354354 4.860579 15 S 2.561229 2.561229 3.882593 4.848846 4.848846 16 O 3.734493 3.734493 5.066155 6.111489 6.111489 17 O 3.199231 3.199231 4.285905 5.134091 5.134091 18 H 2.171044 3.329757 4.517383 4.827311 4.129851 19 H 3.329756 2.171044 2.785809 4.129851 4.827310 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748906 2.654814 0.000000 9 H 3.911747 4.608229 2.821669 0.000000 10 H 3.416643 5.364466 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364466 4.313066 2.483674 12 H 1.088245 2.821669 4.608229 4.999960 4.313066 13 H 3.077570 1.107546 3.178869 5.182276 5.938501 14 H 4.349045 3.178869 1.107546 3.183475 5.192262 15 S 3.882592 1.784499 1.784499 4.401979 5.860843 16 O 5.066155 2.660856 2.660855 5.476333 7.122676 17 O 4.285904 2.639486 2.639486 4.760564 6.068475 18 H 2.785809 1.106896 3.621551 5.437849 5.895128 19 H 4.517383 3.621551 1.106896 2.678866 4.860928 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192263 3.183475 0.000000 14 H 5.938501 5.182277 3.344321 0.000000 15 S 5.860843 4.401979 2.438744 2.438744 0.000000 16 O 7.122676 5.476333 2.780062 2.780062 1.444942 17 O 6.068475 4.760563 3.559053 3.559053 1.445154 18 H 4.860929 2.678865 1.747535 4.246465 2.441478 19 H 5.895128 5.437849 4.246465 1.747535 2.441478 16 17 18 19 16 O 0.000000 17 O 2.489292 0.000000 18 H 3.249505 2.817903 0.000000 19 H 3.249505 2.817903 4.478812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946574 0.7019906 0.6253662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4497121946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967440826435E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154526 -0.000000769 0.000739503 2 6 0.000154525 0.000000711 0.000739505 3 6 0.000290377 -0.000034140 -0.000136057 4 6 0.000443971 0.000011656 -0.001121417 5 6 0.000443973 -0.000011584 -0.001121425 6 6 0.000290381 0.000034143 -0.000136067 7 6 0.000162062 -0.000110946 0.001214922 8 6 0.000162063 0.000110853 0.001214924 9 1 0.000023839 -0.000002914 -0.000012621 10 1 0.000036780 -0.000003940 -0.000163426 11 1 0.000036780 0.000003951 -0.000163427 12 1 0.000023839 0.000002914 -0.000012622 13 1 0.000026714 -0.000077147 0.000138629 14 1 0.000026715 0.000077136 0.000138634 15 16 -0.000674799 0.000000001 0.000184196 16 8 0.000842445 0.000000052 -0.001754252 17 8 -0.002490190 0.000000033 -0.000059512 18 1 0.000023000 0.000044001 0.000155258 19 1 0.000022999 -0.000044012 0.000155254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490190 RMS 0.000560887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394938 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94335 # 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 0.711821 -0.711466 -0.300264 2 6 0 0.711834 0.711474 -0.300213 3 6 0 1.901160 1.411617 -0.128213 4 6 0 3.093983 0.697407 0.065818 5 6 0 3.093970 -0.697471 0.065768 6 6 0 1.901133 -1.411643 -0.128314 7 6 0 -0.644924 -1.328341 -0.387969 8 6 0 -0.644899 1.328382 -0.387872 9 1 0 1.907771 2.499846 -0.124944 10 1 0 4.024241 1.241826 0.224567 11 1 0 4.024217 -1.241918 0.224478 12 1 0 1.907724 -2.499873 -0.125123 13 1 0 -0.876945 -1.681068 -1.412019 14 1 0 -0.876914 1.681187 -1.411896 15 16 0 -1.710175 0.000011 0.145167 16 8 0 -2.937834 0.000050 -0.617094 17 8 0 -1.783454 -0.000041 1.588469 18 1 0 -0.736101 -2.236021 0.239170 19 1 0 -0.736058 2.236017 0.239333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390784 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430776 1.394878 0.000000 6 C 1.390784 2.439592 2.823260 2.430776 1.403770 7 C 1.492978 2.451396 3.749318 4.276565 3.818796 8 C 2.451396 1.492978 2.560618 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.168018 3.079706 4.350945 4.858952 4.349653 14 H 3.079706 2.168018 3.072166 4.349653 4.858952 15 S 2.563332 2.563332 3.887044 4.855162 4.855161 16 O 3.731838 3.731838 5.064325 6.110278 6.110278 17 O 3.209335 3.209336 4.303040 5.156965 5.156965 18 H 2.170653 3.327939 4.516124 4.827483 4.131180 19 H 3.327938 2.170653 2.787408 4.131179 4.827483 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749318 2.656723 0.000000 9 H 3.911496 4.608736 2.820919 0.000000 10 H 3.416579 5.364892 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364892 4.313031 2.483743 12 H 1.088254 2.820919 4.608736 4.999718 4.313031 13 H 3.072166 1.107667 3.187398 5.185677 5.936610 14 H 4.350945 3.187398 1.107667 3.175046 5.185785 15 S 3.887043 1.784240 1.784240 4.405868 5.867873 16 O 5.064325 2.659804 2.659804 5.474585 7.121860 17 O 4.303039 2.639496 2.639496 4.776019 6.093585 18 H 2.787408 1.107023 3.620285 5.436090 5.895463 19 H 4.516123 3.620285 1.107023 2.681816 4.863032 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185785 3.175047 0.000000 14 H 5.936611 5.185677 3.362255 0.000000 15 S 5.867873 4.405867 2.438262 2.438262 0.000000 16 O 7.121860 5.474585 2.775847 2.775847 1.445057 17 O 6.093585 4.776018 3.556759 3.556759 1.445161 18 H 4.863033 2.681815 1.747637 4.253277 2.440798 19 H 5.895462 5.436089 4.253277 1.747637 2.440798 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 3.252819 2.813745 0.000000 19 H 3.252819 2.813746 4.472038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966501 0.7006013 0.6240176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3711911586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970285655867E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148654 -0.000001233 0.000709248 2 6 0.000148653 0.000001178 0.000709250 3 6 0.000273349 -0.000033369 -0.000133685 4 6 0.000412703 0.000011578 -0.001079727 5 6 0.000412704 -0.000011508 -0.001079733 6 6 0.000273352 0.000033373 -0.000133694 7 6 0.000155441 -0.000106561 0.001178685 8 6 0.000155443 0.000106471 0.001178688 9 1 0.000022407 -0.000002852 -0.000012378 10 1 0.000033275 -0.000003907 -0.000157092 11 1 0.000033276 0.000003917 -0.000157093 12 1 0.000022407 0.000002852 -0.000012379 13 1 0.000025487 -0.000074499 0.000136125 14 1 0.000025488 0.000074488 0.000136129 15 16 -0.000635395 0.000000000 0.000178962 16 8 0.000843604 0.000000050 -0.001680602 17 8 -0.002395602 0.000000033 -0.000081079 18 1 0.000022378 0.000044292 0.000150189 19 1 0.000022377 -0.000044303 0.000150185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395602 RMS 0.000540136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702749 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18766 # 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 0.713052 -0.711381 -0.293607 2 6 0 0.713065 0.711389 -0.293556 3 6 0 1.903654 1.411489 -0.129498 4 6 0 3.097913 0.697423 0.055660 5 6 0 3.097900 -0.697486 0.055610 6 6 0 1.903627 -1.411515 -0.129599 7 6 0 -0.643380 -1.329289 -0.376813 8 6 0 -0.643355 1.329329 -0.376716 9 1 0 1.910234 2.499726 -0.126353 10 1 0 4.029358 1.241860 0.207209 11 1 0 4.029334 -1.241951 0.207121 12 1 0 1.910187 -2.499753 -0.126532 13 1 0 -0.874422 -1.690102 -1.398392 14 1 0 -0.874390 1.690221 -1.398269 15 16 0 -1.712262 0.000011 0.145744 16 8 0 -2.932105 0.000051 -0.629172 17 8 0 -1.800398 -0.000041 1.588226 18 1 0 -0.733652 -2.232515 0.257073 19 1 0 -0.733609 2.232510 0.257236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390884 2.439475 2.823004 2.430692 1.403719 7 C 1.492863 2.451783 3.749721 4.276900 3.818814 8 C 2.451783 1.492863 2.560297 3.818814 4.276900 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911249 3.415527 2.166104 13 H 2.167607 3.083494 4.352892 4.857365 4.344969 14 H 3.083495 2.167607 3.066758 4.344969 4.857365 15 S 2.565396 2.565396 3.891385 4.861306 4.861305 16 O 3.729062 3.729062 5.062252 6.108719 6.108719 17 O 3.219431 3.219431 4.320069 5.179640 5.179640 18 H 2.170265 3.326071 4.514818 4.827628 4.132516 19 H 3.326071 2.170265 2.789050 4.132516 4.827628 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658618 0.000000 9 H 3.911249 4.609234 2.820165 0.000000 10 H 3.416514 5.365293 4.709869 2.486800 0.000000 11 H 2.158880 4.709869 5.365293 4.312996 2.483811 12 H 1.088262 2.820165 4.609234 4.999480 4.312996 13 H 3.066758 1.107786 3.195963 5.189129 5.934763 14 H 4.352892 3.195963 1.107786 3.166576 5.179318 15 S 3.891385 1.783988 1.783988 4.409660 5.874706 16 O 5.062252 2.658777 2.658777 5.472610 7.120646 17 O 4.320068 2.639502 2.639502 4.791390 6.118463 18 H 2.789050 1.107148 3.618918 5.434267 5.895764 19 H 4.514817 3.618918 1.107148 2.684857 4.865157 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179318 3.166577 0.000000 14 H 5.934764 5.189130 3.380323 0.000000 15 S 5.874706 4.409659 2.437789 2.437789 0.000000 16 O 7.120646 5.472610 2.771710 2.771710 1.445168 17 O 6.118462 4.791388 3.554381 3.554382 1.445172 18 H 4.865157 2.684856 1.747739 4.260026 2.440132 19 H 5.895763 5.434266 4.260025 1.747739 2.440132 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 3.256221 2.809601 0.000000 19 H 3.256221 2.809601 4.465025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985629 0.6992513 0.6227075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2947707866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973026336855E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142842 -0.000001721 0.000679777 2 6 0.000142842 0.000001668 0.000679778 3 6 0.000256880 -0.000032606 -0.000131143 4 6 0.000382867 0.000011465 -0.001038812 5 6 0.000382869 -0.000011398 -0.001038819 6 6 0.000256882 0.000032610 -0.000131149 7 6 0.000148924 -0.000102185 0.001142547 8 6 0.000148925 0.000102098 0.001142550 9 1 0.000021024 -0.000002792 -0.000012117 10 1 0.000029952 -0.000003872 -0.000150894 11 1 0.000029952 0.000003883 -0.000150894 12 1 0.000021024 0.000002793 -0.000012118 13 1 0.000024314 -0.000071820 0.000133583 14 1 0.000024316 0.000071809 0.000133588 15 16 -0.000597668 0.000000001 0.000173614 16 8 0.000843020 0.000000047 -0.001608367 17 8 -0.002302463 0.000000032 -0.000101307 18 1 0.000021749 0.000044540 0.000145093 19 1 0.000021748 -0.000044550 0.000145089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302463 RMS 0.000519793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007031243 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43197 # 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 0.714275 -0.711297 -0.286981 2 6 0 0.714289 0.711304 -0.286930 3 6 0 1.906085 1.411363 -0.130806 4 6 0 3.101706 0.697440 0.045513 5 6 0 3.101693 -0.697501 0.045463 6 6 0 1.906059 -1.411389 -0.130907 7 6 0 -0.641839 -1.330229 -0.365584 8 6 0 -0.641814 1.330268 -0.365488 9 1 0 1.912633 2.499609 -0.127784 10 1 0 4.034276 1.241893 0.189894 11 1 0 4.034252 -1.241983 0.189805 12 1 0 1.912585 -2.499636 -0.127964 13 1 0 -0.871945 -1.699201 -1.384585 14 1 0 -0.871913 1.699318 -1.384461 15 16 0 -1.714291 0.000011 0.146324 16 8 0 -2.926167 0.000051 -0.641190 17 8 0 -1.817313 -0.000041 1.587833 18 1 0 -0.731186 -2.228886 0.275106 19 1 0 -0.731143 2.228880 0.275269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452168 3.750115 4.277215 3.818813 8 C 2.452168 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395762 2.158880 1.089478 2.156809 11 H 3.395762 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.167206 3.087315 4.354884 4.855818 4.340304 14 H 3.087316 2.167206 3.061347 4.340304 4.855818 15 S 2.567419 2.567420 3.895618 4.867278 4.867278 16 O 3.726164 3.726164 5.059936 6.106813 6.106813 17 O 3.229513 3.229513 4.336989 5.202113 5.202113 18 H 2.169879 3.324154 4.513466 4.827748 4.133864 19 H 3.324154 2.169879 2.790736 4.133864 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660496 0.000000 9 H 3.911005 4.609722 2.819408 0.000000 10 H 3.416450 5.365671 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365671 4.312963 2.483876 12 H 1.088271 2.819408 4.609722 4.999245 4.312963 13 H 3.061348 1.107904 3.204559 5.192632 5.932961 14 H 4.354885 3.204559 1.107904 3.158069 5.172864 15 S 3.895617 1.783743 1.783743 4.413355 5.881342 16 O 5.059936 2.657773 2.657773 5.470407 7.119034 17 O 4.336988 2.639504 2.639504 4.806671 6.143104 18 H 2.790736 1.107272 3.617447 5.432381 5.896032 19 H 4.513465 3.617447 1.107272 2.687991 4.867305 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172864 3.158069 0.000000 14 H 5.932961 5.192632 3.398518 0.000000 15 S 5.881342 4.413354 2.437323 2.437323 0.000000 16 O 7.119034 5.470408 2.767656 2.767656 1.445276 17 O 6.143103 4.806670 3.551919 3.551920 1.445186 18 H 4.867305 2.687991 1.747843 4.266703 2.439480 19 H 5.896032 5.432380 4.266703 1.747843 2.439480 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 3.259709 2.805472 0.000000 19 H 3.259709 2.805473 4.457766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003973 0.6979403 0.6214356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204533904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975664800563E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137076 -0.000002191 0.000651077 2 6 0.000137075 0.000002141 0.000651080 3 6 0.000241024 -0.000031859 -0.000128439 4 6 0.000354400 0.000011371 -0.000998674 5 6 0.000354401 -0.000011306 -0.000998680 6 6 0.000241026 0.000031864 -0.000128443 7 6 0.000142507 -0.000097821 0.001106529 8 6 0.000142509 0.000097737 0.001106532 9 1 0.000019695 -0.000002733 -0.000011842 10 1 0.000026792 -0.000003840 -0.000144832 11 1 0.000026792 0.000003850 -0.000144833 12 1 0.000019695 0.000002733 -0.000011843 13 1 0.000023192 -0.000069113 0.000131006 14 1 0.000023193 0.000069103 0.000131010 15 16 -0.000561507 -0.000000001 0.000168196 16 8 0.000840723 0.000000046 -0.001537588 17 8 -0.002210823 0.000000031 -0.000120208 18 1 0.000021116 0.000044743 0.000139978 19 1 0.000021115 -0.000044754 0.000139974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210823 RMS 0.000499853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382770 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67628 # 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 0.715490 -0.711214 -0.280386 2 6 0 0.715503 0.711220 -0.280335 3 6 0 1.908452 1.411239 -0.132135 4 6 0 3.105361 0.697456 0.035376 5 6 0 3.105348 -0.697517 0.035326 6 6 0 1.908426 -1.411265 -0.132237 7 6 0 -0.640303 -1.331159 -0.354285 8 6 0 -0.640278 1.331197 -0.354189 9 1 0 1.914965 2.499494 -0.129237 10 1 0 4.038996 1.241926 0.172620 11 1 0 4.038973 -1.242014 0.172531 12 1 0 1.914917 -2.499521 -0.129417 13 1 0 -0.869515 -1.708358 -1.370597 14 1 0 -0.869483 1.708474 -1.370472 15 16 0 -1.716260 0.000011 0.146906 16 8 0 -2.920021 0.000051 -0.653145 17 8 0 -1.834193 -0.000041 1.587289 18 1 0 -0.728703 -2.225133 0.293265 19 1 0 -0.728661 2.225125 0.293427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452549 3.750500 4.277513 3.818796 8 C 2.452549 1.492638 2.559637 3.818796 4.277513 9 H 3.430777 2.158578 1.088279 2.165983 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910765 3.415402 2.165983 13 H 2.166817 3.091167 4.356922 4.854311 4.335660 14 H 3.091167 2.166817 3.055937 4.335660 4.854312 15 S 2.569401 2.569401 3.899739 4.873079 4.873079 16 O 3.723142 3.723142 5.057376 6.104561 6.104561 17 O 3.239578 3.239578 4.353795 5.224379 5.224379 18 H 2.169498 3.322186 4.512067 4.827845 4.135225 19 H 3.322186 2.169498 2.792469 4.135225 4.827844 6 7 8 9 10 6 C 0.000000 7 C 2.559637 0.000000 8 C 3.750500 2.662357 0.000000 9 H 3.910765 4.610200 2.818649 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818649 4.610200 4.999014 4.312929 13 H 3.055937 1.108019 3.213181 5.196183 5.931203 14 H 4.356923 3.213181 1.108019 3.149527 5.166427 15 S 3.899739 1.783505 1.783505 4.416951 5.887783 16 O 5.057376 2.656794 2.656794 5.467977 7.117026 17 O 4.353794 2.639501 2.639501 4.821859 6.167506 18 H 2.792469 1.107395 3.615867 5.430431 5.896271 19 H 4.512067 3.615867 1.107395 2.691223 4.869480 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166427 3.149528 0.000000 14 H 5.931204 5.196184 3.416833 0.000000 15 S 5.887782 4.416951 2.436866 2.436866 0.000000 16 O 7.117026 5.467978 2.763689 2.763689 1.445380 17 O 6.167505 4.821858 3.549372 3.549372 1.445203 18 H 4.869480 2.691223 1.747947 4.273302 2.438842 19 H 5.896270 5.430431 4.273301 1.747947 2.438842 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 3.263282 2.801364 0.000000 19 H 3.263282 2.801364 4.450258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021552 0.6966683 0.6202018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482419190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978202967884E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131378 -0.000002658 0.000623135 2 6 0.000131377 0.000002609 0.000623135 3 6 0.000225752 -0.000031128 -0.000125591 4 6 0.000327278 0.000011274 -0.000959309 5 6 0.000327279 -0.000011211 -0.000959315 6 6 0.000225753 0.000031132 -0.000125596 7 6 0.000136202 -0.000093483 0.001070658 8 6 0.000136204 0.000093401 0.001070662 9 1 0.000018417 -0.000002674 -0.000011554 10 1 0.000023795 -0.000003808 -0.000138905 11 1 0.000023795 0.000003818 -0.000138905 12 1 0.000018417 0.000002675 -0.000011555 13 1 0.000022118 -0.000066382 0.000128392 14 1 0.000022119 0.000066372 0.000128397 15 16 -0.000526913 0.000000000 0.000162723 16 8 0.000836791 0.000000043 -0.001468277 17 8 -0.002120716 0.000000029 -0.000137786 18 1 0.000020477 0.000044902 0.000134847 19 1 0.000020476 -0.000044912 0.000134843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120716 RMS 0.000480316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758577 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92059 # 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 0.716695 -0.711131 -0.273821 2 6 0 0.716708 0.711138 -0.273770 3 6 0 1.910754 1.411117 -0.133487 4 6 0 3.108878 0.697473 0.025249 5 6 0 3.108865 -0.697534 0.025199 6 6 0 1.910728 -1.411143 -0.133588 7 6 0 -0.638772 -1.332079 -0.342917 8 6 0 -0.638747 1.332116 -0.342820 9 1 0 1.917230 2.499381 -0.130711 10 1 0 4.043520 1.241957 0.155388 11 1 0 4.043496 -1.242045 0.155299 12 1 0 1.917182 -2.499407 -0.130891 13 1 0 -0.867130 -1.717571 -1.356428 14 1 0 -0.867098 1.717687 -1.356303 15 16 0 -1.718170 0.000011 0.147490 16 8 0 -2.913668 0.000052 -0.665035 17 8 0 -1.851037 -0.000040 1.586593 18 1 0 -0.726206 -2.221253 0.311545 19 1 0 -0.726164 2.221244 0.311706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492528 2.452926 3.750876 4.277793 3.818762 8 C 2.452926 1.492528 2.559300 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165922 3.415342 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910530 3.415342 2.165922 13 H 2.166439 3.095048 4.359004 4.852846 4.331040 14 H 3.095048 2.166439 3.050529 4.331040 4.852846 15 S 2.571340 2.571340 3.903749 4.878708 4.878708 16 O 3.719995 3.719995 5.054572 6.101963 6.101963 17 O 3.249621 3.249621 4.370482 5.246435 5.246435 18 H 2.169120 3.320167 4.510623 4.827919 4.136603 19 H 3.320167 2.169120 2.794251 4.136603 4.827918 6 7 8 9 10 6 C 0.000000 7 C 2.559300 0.000000 8 C 3.750876 2.664196 0.000000 9 H 3.910530 4.610668 2.817891 0.000000 10 H 3.416321 5.366361 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366361 4.312896 2.484002 12 H 1.088287 2.817891 4.610668 4.998788 4.312896 13 H 3.050529 1.108132 3.221825 5.199781 5.929492 14 H 4.359004 3.221825 1.108132 3.140955 5.160009 15 S 3.903749 1.783273 1.783273 4.420450 5.894027 16 O 5.054572 2.655840 2.655839 5.465319 7.114624 17 O 4.370481 2.639493 2.639493 4.836949 6.191664 18 H 2.794251 1.107517 3.614177 5.428418 5.896481 19 H 4.510623 3.614177 1.107517 2.694554 4.871685 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160009 3.140956 0.000000 14 H 5.929492 5.199782 3.435258 0.000000 15 S 5.894027 4.420449 2.436417 2.436417 0.000000 16 O 7.114624 5.465319 2.759814 2.759814 1.445480 17 O 6.191664 4.836948 3.546739 3.546739 1.445223 18 H 4.871685 2.694554 1.748052 4.279814 2.438220 19 H 5.896481 5.428417 4.279814 1.748052 2.438220 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 3.266939 2.797280 0.000000 19 H 3.266939 2.797280 4.442496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038382 0.6954352 0.6190058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781385781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980642746853E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125758 -0.000003131 0.000595933 2 6 0.000125758 0.000003084 0.000595935 3 6 0.000211052 -0.000030410 -0.000122616 4 6 0.000301470 0.000011165 -0.000920716 5 6 0.000301471 -0.000011105 -0.000920721 6 6 0.000211053 0.000030414 -0.000122619 7 6 0.000130009 -0.000089176 0.001034954 8 6 0.000130010 0.000089098 0.001034958 9 1 0.000017189 -0.000002617 -0.000011255 10 1 0.000020958 -0.000003777 -0.000133109 11 1 0.000020958 0.000003786 -0.000133109 12 1 0.000017189 0.000002617 -0.000011255 13 1 0.000021093 -0.000063632 0.000125746 14 1 0.000021094 0.000063622 0.000125750 15 16 -0.000493847 -0.000000001 0.000157210 16 8 0.000831287 0.000000041 -0.001400446 17 8 -0.002032173 0.000000029 -0.000154050 18 1 0.000019836 0.000045014 0.000129706 19 1 0.000019835 -0.000045024 0.000129702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032173 RMS 0.000461177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160679 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16490 # 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 0.717889 -0.711050 -0.267286 2 6 0 0.717903 0.711056 -0.267234 3 6 0 1.912991 1.410997 -0.134859 4 6 0 3.112259 0.697491 0.015134 5 6 0 3.112246 -0.697550 0.015084 6 6 0 1.912964 -1.411024 -0.134960 7 6 0 -0.637246 -1.332988 -0.331481 8 6 0 -0.637221 1.333024 -0.331384 9 1 0 1.919427 2.499269 -0.132205 10 1 0 4.047848 1.241988 0.138198 11 1 0 4.047824 -1.242074 0.138109 12 1 0 1.919380 -2.499296 -0.132385 13 1 0 -0.864790 -1.726836 -1.342080 14 1 0 -0.864757 1.726950 -1.341954 15 16 0 -1.720021 0.000011 0.148076 16 8 0 -2.907108 0.000052 -0.676857 17 8 0 -1.867840 -0.000040 1.585742 18 1 0 -0.723694 -2.217244 0.329940 19 1 0 -0.723652 2.217234 0.330101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751243 4.278057 3.818714 8 C 2.453298 1.492421 2.558961 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396292 2.158874 1.089472 2.156923 11 H 3.396292 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910299 3.415284 2.165863 13 H 2.166073 3.098955 4.361129 4.851423 4.326446 14 H 3.098956 2.166074 3.045125 4.326446 4.851423 15 S 2.573235 2.573235 3.907647 4.884166 4.884166 16 O 3.716722 3.716722 5.051522 6.099020 6.099020 17 O 3.259639 3.259639 4.387047 5.268277 5.268277 18 H 2.168746 3.318096 4.509133 4.827972 4.137999 19 H 3.318096 2.168746 2.796085 4.137999 4.827972 6 7 8 9 10 6 C 0.000000 7 C 2.558961 0.000000 8 C 3.751243 2.666012 0.000000 9 H 3.910299 4.611127 2.817135 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817135 4.611127 4.998566 4.312864 13 H 3.045125 1.108242 3.230485 5.203424 5.927827 14 H 4.361129 3.230485 1.108242 3.132356 5.153613 15 S 3.907647 1.783048 1.783049 4.423848 5.900077 16 O 5.051522 2.654911 2.654911 5.462433 7.111830 17 O 4.387046 2.639481 2.639481 4.851937 6.215576 18 H 2.796085 1.107637 3.612372 5.426340 5.896665 19 H 4.509133 3.612372 1.107637 2.697988 4.873925 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153613 3.132356 0.000000 14 H 5.927828 5.203425 3.453786 0.000000 15 S 5.900077 4.423848 2.435977 2.435977 0.000000 16 O 7.111830 5.462433 2.756035 2.756034 1.445576 17 O 6.215575 4.851936 3.544020 3.544020 1.445245 18 H 4.873925 2.697988 1.748158 4.286233 2.437614 19 H 5.896665 5.426340 4.286233 1.748158 2.437614 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 3.270678 2.793225 0.000000 19 H 3.270678 2.793225 4.434478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054481 0.6942408 0.6178476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101453265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982986029537E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120223 -0.000003596 0.000569463 2 6 0.000120223 0.000003552 0.000569465 3 6 0.000196928 -0.000029707 -0.000119522 4 6 0.000276937 0.000011055 -0.000882891 5 6 0.000276938 -0.000010997 -0.000882894 6 6 0.000196929 0.000029711 -0.000119525 7 6 0.000123931 -0.000084912 0.000999436 8 6 0.000123933 0.000084837 0.000999440 9 1 0.000016011 -0.000002561 -0.000010945 10 1 0.000018274 -0.000003746 -0.000127444 11 1 0.000018274 0.000003755 -0.000127444 12 1 0.000016011 0.000002561 -0.000010946 13 1 0.000020114 -0.000060865 0.000123067 14 1 0.000020115 0.000060856 0.000123071 15 16 -0.000462273 0.000000000 0.000151673 16 8 0.000824268 0.000000039 -0.001334107 17 8 -0.001945219 0.000000027 -0.000169015 18 1 0.000019192 0.000045079 0.000124560 19 1 0.000019191 -0.000045088 0.000124556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945219 RMS 0.000442434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008588361 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40921 # 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 0.719073 -0.710971 -0.260780 2 6 0 0.719086 0.710976 -0.260729 3 6 0 1.915160 1.410880 -0.136251 4 6 0 3.115502 0.697508 0.005031 5 6 0 3.115489 -0.697567 0.004981 6 6 0 1.915134 -1.410907 -0.136353 7 6 0 -0.635726 -1.333884 -0.319979 8 6 0 -0.635701 1.333919 -0.319882 9 1 0 1.921557 2.499161 -0.133719 10 1 0 4.051981 1.242017 0.121050 11 1 0 4.051958 -1.242102 0.120961 12 1 0 1.921510 -2.499187 -0.133899 13 1 0 -0.862494 -1.736147 -1.327551 14 1 0 -0.862461 1.736260 -1.327425 15 16 0 -1.721813 0.000011 0.148664 16 8 0 -2.900342 0.000052 -0.688609 17 8 0 -1.884600 -0.000040 1.584737 18 1 0 -0.721169 -2.213105 0.348446 19 1 0 -0.721127 2.213093 0.348607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453666 3.751601 4.278305 3.818653 8 C 2.453666 1.492315 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.165720 3.102889 4.363295 4.850042 4.321879 14 H 3.102889 2.165720 3.039728 4.321879 4.850042 15 S 2.575084 2.575084 3.911432 4.889452 4.889452 16 O 3.713321 3.713321 5.048227 6.095733 6.095733 17 O 3.269628 3.269629 4.403485 5.289902 5.289902 18 H 2.168377 3.315973 4.507597 4.828006 4.139416 19 H 3.315973 2.168377 2.797971 4.139416 4.828006 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751601 2.667803 0.000000 9 H 3.910074 4.611574 2.816383 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816383 4.611574 4.998348 4.312832 13 H 3.039728 1.108351 3.239157 5.207111 5.926211 14 H 4.363295 3.239158 1.108351 3.123733 5.147242 15 S 3.911432 1.782831 1.782831 4.427147 5.905932 16 O 5.048227 2.654009 2.654008 5.459318 7.108644 17 O 4.403484 2.639464 2.639464 4.866819 6.239237 18 H 2.797971 1.107755 3.610449 5.424198 5.896824 19 H 4.507597 3.610449 1.107755 2.701528 4.876201 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147242 3.123734 0.000000 14 H 5.926211 5.207112 3.472408 0.000000 15 S 5.905932 4.427147 2.435546 2.435546 0.000000 16 O 7.108644 5.459318 2.752356 2.752356 1.445669 17 O 6.239237 4.866818 3.541213 3.541213 1.445270 18 H 4.876201 2.701527 1.748264 4.292551 2.437023 19 H 5.896824 5.424198 4.292550 1.748264 2.437023 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 3.274499 2.789201 0.000000 19 H 3.274499 2.789201 4.426198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069867 0.6930850 0.6167269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442663065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985234689588E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114779 -0.000004049 0.000543717 2 6 0.000114779 0.000004007 0.000543719 3 6 0.000183368 -0.000029020 -0.000116326 4 6 0.000253646 0.000010936 -0.000845834 5 6 0.000253647 -0.000010880 -0.000845837 6 6 0.000183369 0.000029025 -0.000116327 7 6 0.000117995 -0.000080742 0.000964123 8 6 0.000117996 0.000080670 0.000964127 9 1 0.000014885 -0.000002503 -0.000010626 10 1 0.000015740 -0.000003716 -0.000121906 11 1 0.000015740 0.000003724 -0.000121906 12 1 0.000014886 0.000002504 -0.000010627 13 1 0.000019180 -0.000058075 0.000120330 14 1 0.000019181 0.000058066 0.000120333 15 16 -0.000432157 -0.000000001 0.000146112 16 8 0.000815772 0.000000037 -0.001269285 17 8 -0.001859892 0.000000027 -0.000182633 18 1 0.000018544 0.000045093 0.000119426 19 1 0.000018543 -0.000045101 0.000119423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859892 RMS 0.000424083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040951 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65352 # 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 0.720244 -0.710892 -0.254303 2 6 0 0.720258 0.710897 -0.254252 3 6 0 1.917263 1.410766 -0.137663 4 6 0 3.118609 0.697526 -0.005060 5 6 0 3.118596 -0.697584 -0.005110 6 6 0 1.917236 -1.410792 -0.137764 7 6 0 -0.634212 -1.334766 -0.308412 8 6 0 -0.634186 1.334800 -0.308315 9 1 0 1.923618 2.499054 -0.135250 10 1 0 4.055922 1.242046 0.103944 11 1 0 4.055898 -1.242130 0.103855 12 1 0 1.923571 -2.499081 -0.135430 13 1 0 -0.860242 -1.745501 -1.312844 14 1 0 -0.860209 1.745613 -1.312717 15 16 0 -1.723545 0.000011 0.149252 16 8 0 -2.893371 0.000053 -0.700289 17 8 0 -1.901313 -0.000040 1.583576 18 1 0 -0.718631 -2.208833 0.367058 19 1 0 -0.718590 2.208820 0.367219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454029 3.751949 4.278539 3.818580 8 C 2.454029 1.492212 2.558278 3.818580 4.278539 9 H 3.430166 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881888 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165746 13 H 2.165377 3.106845 4.365501 4.848704 4.317342 14 H 3.106845 2.165377 3.034340 4.317342 4.848704 15 S 2.576887 2.576887 3.915103 4.894568 4.894568 16 O 3.709793 3.709793 5.044686 6.092103 6.092103 17 O 3.279585 3.279585 4.419792 5.311307 5.311307 18 H 2.168013 3.313797 4.506016 4.828023 4.140857 19 H 3.313797 2.168013 2.799913 4.140857 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751949 2.669566 0.000000 9 H 3.909853 4.612012 2.815635 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815635 4.612012 4.998135 4.312801 13 H 3.034340 1.108457 3.247835 5.210840 5.924642 14 H 4.365502 3.247835 1.108457 3.115091 5.140899 15 S 3.915103 1.782620 1.782620 4.430345 5.911594 16 O 5.044686 2.653133 2.653132 5.455975 7.105070 17 O 4.419791 2.639443 2.639443 4.881591 6.262646 18 H 2.799913 1.107872 3.608407 5.421992 5.896961 19 H 4.506016 3.608406 1.107872 2.705175 4.878516 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140899 3.115091 0.000000 14 H 5.924643 5.210840 3.491114 0.000000 15 S 5.911594 4.430345 2.435124 2.435124 0.000000 16 O 7.105070 5.455975 2.748781 2.748781 1.445757 17 O 6.262646 4.881591 3.538321 3.538321 1.445298 18 H 4.878517 2.705175 1.748371 4.298759 2.436449 19 H 5.896961 5.421992 4.298759 1.748371 2.436449 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 3.278399 2.785215 0.000000 19 H 3.278399 2.785215 4.417653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084554 0.6919677 0.6156437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8804978919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987390578348E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109442 -0.000004520 0.000518669 2 6 0.000109442 0.000004480 0.000518670 3 6 0.000170372 -0.000028351 -0.000113026 4 6 0.000231564 0.000010813 -0.000809532 5 6 0.000231564 -0.000010759 -0.000809535 6 6 0.000170373 0.000028356 -0.000113028 7 6 0.000112146 -0.000076581 0.000929031 8 6 0.000112147 0.000076511 0.000929035 9 1 0.000013807 -0.000002451 -0.000010301 10 1 0.000013349 -0.000003685 -0.000116498 11 1 0.000013349 0.000003694 -0.000116498 12 1 0.000013807 0.000002452 -0.000010302 13 1 0.000018289 -0.000055289 0.000117586 14 1 0.000018290 0.000055280 0.000117590 15 16 -0.000403454 0.000000000 0.000140575 16 8 0.000805896 0.000000035 -0.001205952 17 8 -0.001776177 0.000000026 -0.000195050 18 1 0.000017897 0.000045056 0.000114285 19 1 0.000017896 -0.000045064 0.000114281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776177 RMS 0.000406117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009534533 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89783 # 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 0.721403 -0.710815 -0.247854 2 6 0 0.721417 0.710819 -0.247803 3 6 0 1.919297 1.410654 -0.139093 4 6 0 3.121579 0.697544 -0.015138 5 6 0 3.121566 -0.697601 -0.015189 6 6 0 1.919270 -1.410681 -0.139195 7 6 0 -0.632704 -1.335633 -0.296782 8 6 0 -0.632678 1.335666 -0.296685 9 1 0 1.925610 2.498950 -0.136799 10 1 0 4.059670 1.242074 0.086881 11 1 0 4.059646 -1.242157 0.086791 12 1 0 1.925562 -2.498977 -0.136979 13 1 0 -0.858032 -1.754892 -1.297958 14 1 0 -0.857999 1.755003 -1.297830 15 16 0 -1.725219 0.000011 0.149841 16 8 0 -2.886197 0.000053 -0.711895 17 8 0 -1.917977 -0.000039 1.582258 18 1 0 -0.716083 -2.204428 0.385770 19 1 0 -0.716041 2.204413 0.385930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752288 4.278758 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165690 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909637 3.415120 2.165690 13 H 2.165047 3.110823 4.367746 4.847409 4.312837 14 H 3.110823 2.165047 3.028964 4.312837 4.847409 15 S 2.578642 2.578642 3.918660 4.899512 4.899512 16 O 3.706136 3.706136 5.040899 6.088131 6.088131 17 O 3.289504 3.289504 4.435964 5.332487 5.332487 18 H 2.167654 3.311569 4.504390 4.828024 4.142323 19 H 3.311568 2.167654 2.801912 4.142323 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752288 2.671299 0.000000 9 H 3.909637 4.612438 2.814894 0.000000 10 H 3.416069 5.367507 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367507 4.312770 2.484230 12 H 1.088317 2.814894 4.612438 4.997927 4.312770 13 H 3.028964 1.108560 3.256514 5.214607 5.923122 14 H 4.367747 3.256514 1.108560 3.106433 5.134588 15 S 3.918659 1.782416 1.782416 4.433442 5.917062 16 O 5.040899 2.652283 2.652283 5.452403 7.101107 17 O 4.435963 2.639418 2.639418 4.896250 6.285798 18 H 2.801912 1.107987 3.606240 5.419722 5.897077 19 H 4.504390 3.606240 1.107987 2.708933 4.880875 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134588 3.106434 0.000000 14 H 5.923123 5.214608 3.509895 0.000000 15 S 5.917062 4.433442 2.434711 2.434711 0.000000 16 O 7.101107 5.452403 2.745315 2.745315 1.445842 17 O 6.285798 4.896249 3.535341 3.535341 1.445328 18 H 4.880875 2.708932 1.748477 4.304851 2.435892 19 H 5.897077 5.419722 4.304851 1.748477 2.435892 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 3.282377 2.781270 0.000000 19 H 3.282377 2.781270 4.408841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098561 0.6908888 0.6145977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188436994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989455515096E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104209 -0.000004977 0.000494309 2 6 0.000104209 0.000004938 0.000494310 3 6 0.000157928 -0.000027700 -0.000109638 4 6 0.000210653 0.000010689 -0.000773983 5 6 0.000210653 -0.000010637 -0.000773986 6 6 0.000157929 0.000027704 -0.000109638 7 6 0.000106428 -0.000072490 0.000894174 8 6 0.000106429 0.000072423 0.000894178 9 1 0.000012776 -0.000002399 -0.000009969 10 1 0.000011097 -0.000003656 -0.000111216 11 1 0.000011097 0.000003664 -0.000111216 12 1 0.000012776 0.000002399 -0.000009969 13 1 0.000017441 -0.000052495 0.000114814 14 1 0.000017442 0.000052486 0.000114817 15 16 -0.000376125 -0.000000002 0.000135057 16 8 0.000794664 0.000000033 -0.001144123 17 8 -0.001694104 0.000000026 -0.000206219 18 1 0.000017249 0.000044969 0.000109151 19 1 0.000017248 -0.000044977 0.000109148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694104 RMS 0.000388530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010065071 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14214 # 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 0.722548 -0.710739 -0.241434 2 6 0 0.722562 0.710743 -0.241382 3 6 0 1.921262 1.410546 -0.140542 4 6 0 3.124413 0.697561 -0.025204 5 6 0 3.124400 -0.697619 -0.025254 6 6 0 1.921236 -1.410572 -0.140644 7 6 0 -0.631202 -1.336483 -0.285090 8 6 0 -0.631177 1.336516 -0.284993 9 1 0 1.927531 2.498849 -0.138365 10 1 0 4.063227 1.242100 0.069859 11 1 0 4.063204 -1.242182 0.069770 12 1 0 1.927484 -2.498875 -0.138545 13 1 0 -0.855865 -1.764317 -1.282895 14 1 0 -0.855832 1.764426 -1.282767 15 16 0 -1.726833 0.000011 0.150431 16 8 0 -2.878819 0.000053 -0.723423 17 8 0 -1.934587 -0.000039 1.580782 18 1 0 -0.713524 -2.199887 0.404577 19 1 0 -0.713482 2.199871 0.404737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391681 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818404 8 C 2.454735 1.492013 2.557595 3.818404 4.278963 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.164730 3.114820 4.370029 4.846158 4.308366 14 H 3.114820 2.164730 3.023600 4.308366 4.846158 15 S 2.580348 2.580348 3.922101 4.904286 4.904286 16 O 3.702349 3.702349 5.036866 6.083817 6.083817 17 O 3.299383 3.299384 4.451997 5.353440 5.353440 18 H 2.167301 3.309286 4.502719 4.828010 4.143818 19 H 3.309286 2.167301 2.803969 4.143818 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557595 0.000000 8 C 3.752617 2.673000 0.000000 9 H 3.909426 4.612854 2.814162 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484283 12 H 1.088324 2.814162 4.612854 4.997725 4.312741 13 H 3.023601 1.108661 3.265188 5.218412 5.921651 14 H 4.370029 3.265188 1.108661 3.097764 5.128310 15 S 3.922101 1.782219 1.782219 4.436437 5.922337 16 O 5.036866 2.651461 2.651461 5.448603 7.096758 17 O 4.451997 2.639389 2.639389 4.910791 6.308690 18 H 2.803969 1.108099 3.603948 5.417387 5.897175 19 H 4.502719 3.603948 1.108099 2.712803 4.883280 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128310 3.097764 0.000000 14 H 5.921652 5.218412 3.528743 0.000000 15 S 5.922337 4.436437 2.434309 2.434309 0.000000 16 O 7.096759 5.448603 2.741961 2.741961 1.445922 17 O 6.308690 4.910790 3.532274 3.532274 1.445360 18 H 4.883280 2.712803 1.748583 4.310819 2.435352 19 H 5.897174 5.417387 4.310819 1.748583 2.435352 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 3.286431 2.777370 0.000000 19 H 3.286431 2.777370 4.399759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111904 0.6898481 0.6135888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593043660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991431308384E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099091 -0.000005430 0.000470623 2 6 0.000099091 0.000005393 0.000470624 3 6 0.000146029 -0.000027066 -0.000106168 4 6 0.000190883 0.000010558 -0.000739180 5 6 0.000190883 -0.000010508 -0.000739183 6 6 0.000146030 0.000027071 -0.000106169 7 6 0.000100833 -0.000068474 0.000859564 8 6 0.000100835 0.000068410 0.000859568 9 1 0.000011792 -0.000002349 -0.000009631 10 1 0.000008979 -0.000003628 -0.000106057 11 1 0.000008979 0.000003636 -0.000106057 12 1 0.000011792 0.000002349 -0.000009631 13 1 0.000016634 -0.000049700 0.000112012 14 1 0.000016635 0.000049691 0.000112016 15 16 -0.000350149 -0.000000001 0.000129574 16 8 0.000782139 0.000000031 -0.001083796 17 8 -0.001613675 0.000000024 -0.000216169 18 1 0.000016601 0.000044830 0.000104032 19 1 0.000016600 -0.000044837 0.000104028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613675 RMS 0.000371318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010636215 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38645 # 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 0.723680 -0.710666 -0.235040 2 6 0 0.723693 0.710669 -0.234988 3 6 0 1.923158 1.410440 -0.142008 4 6 0 3.127112 0.697579 -0.035257 5 6 0 3.127099 -0.697636 -0.035307 6 6 0 1.923132 -1.410466 -0.142109 7 6 0 -0.629708 -1.337317 -0.273339 8 6 0 -0.629683 1.337348 -0.273242 9 1 0 1.929383 2.498751 -0.139946 10 1 0 4.066595 1.242126 0.052880 11 1 0 4.066571 -1.242207 0.052790 12 1 0 1.929336 -2.498777 -0.140127 13 1 0 -0.853739 -1.773769 -1.267655 14 1 0 -0.853706 1.773877 -1.267526 15 16 0 -1.728389 0.000011 0.151020 16 8 0 -2.871239 0.000054 -0.734872 17 8 0 -1.951141 -0.000039 1.579147 18 1 0 -0.710956 -2.195210 0.423473 19 1 0 -0.710914 2.195193 0.423633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164424 3.118834 4.372348 4.844950 4.303930 14 H 3.118834 2.164424 3.018253 4.303930 4.844950 15 S 2.582004 2.582004 3.925426 4.908889 4.908889 16 O 3.698431 3.698431 5.032586 6.079162 6.079162 17 O 3.309219 3.309219 4.467887 5.374162 5.374162 18 H 2.166954 3.306951 4.501004 4.827984 4.145343 19 H 3.306951 2.166954 2.806087 4.145343 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674665 0.000000 9 H 3.909222 4.613258 2.813439 0.000000 10 H 3.415947 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813439 4.613258 4.997527 4.312712 13 H 3.018253 1.108758 3.273853 5.222252 5.920230 14 H 4.372348 3.273853 1.108758 3.089087 5.122068 15 S 3.925426 1.782028 1.782028 4.439331 5.927421 16 O 5.032586 2.650667 2.650667 5.444574 7.092026 17 O 4.467887 2.639356 2.639356 4.925210 6.331319 18 H 2.806087 1.108210 3.601526 5.414988 5.897254 19 H 4.501004 3.601526 1.108210 2.716788 4.885733 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122068 3.089087 0.000000 14 H 5.920230 5.222253 3.547646 0.000000 15 S 5.927421 4.439330 2.433916 2.433916 0.000000 16 O 7.092026 5.444575 2.738724 2.738724 1.445998 17 O 6.331319 4.925210 3.529120 3.529120 1.445394 18 H 4.885733 2.716788 1.748689 4.316655 2.434830 19 H 5.897254 5.414988 4.316655 1.748689 2.434830 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 3.290558 2.773521 0.000000 19 H 3.290558 2.773521 4.390403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124600 0.6888456 0.6126168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7018800575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993319727352E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094102 -0.000005897 0.000447597 2 6 0.000094102 0.000005863 0.000447597 3 6 0.000134650 -0.000026451 -0.000102629 4 6 0.000172227 0.000010405 -0.000705109 5 6 0.000172227 -0.000010357 -0.000705110 6 6 0.000134650 0.000026455 -0.000102628 7 6 0.000095356 -0.000064529 0.000825217 8 6 0.000095357 0.000064467 0.000825220 9 1 0.000010855 -0.000002300 -0.000009288 10 1 0.000006990 -0.000003600 -0.000101022 11 1 0.000006990 0.000003607 -0.000101022 12 1 0.000010855 0.000002300 -0.000009288 13 1 0.000015868 -0.000046907 0.000109182 14 1 0.000015869 0.000046899 0.000109186 15 16 -0.000325492 -0.000000002 0.000124129 16 8 0.000768386 0.000000029 -0.001024947 17 8 -0.001534895 0.000000024 -0.000224938 18 1 0.000015953 0.000044637 0.000098928 19 1 0.000015952 -0.000044644 0.000098925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534895 RMS 0.000354473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253554 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63076 # 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 0.724796 -0.710593 -0.228673 2 6 0 0.724809 0.710596 -0.228621 3 6 0 1.924985 1.410337 -0.143490 4 6 0 3.129675 0.697597 -0.045296 5 6 0 3.129662 -0.697653 -0.045346 6 6 0 1.924958 -1.410363 -0.143592 7 6 0 -0.628221 -1.338132 -0.261529 8 6 0 -0.628195 1.338162 -0.261432 9 1 0 1.931164 2.498655 -0.141543 10 1 0 4.069773 1.242151 0.035942 11 1 0 4.069750 -1.242231 0.035852 12 1 0 1.931117 -2.498681 -0.141723 13 1 0 -0.851653 -1.783245 -1.252240 14 1 0 -0.851620 1.783352 -1.252110 15 16 0 -1.729885 0.000011 0.151609 16 8 0 -2.863457 0.000054 -0.746240 17 8 0 -1.967635 -0.000039 1.577353 18 1 0 -0.708380 -2.190395 0.442453 19 1 0 -0.708339 2.190376 0.442612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 C 1.491824 2.455414 3.753248 4.279337 3.818197 8 C 2.455414 1.491824 2.556921 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165525 13 H 2.164131 3.122863 4.374701 4.843786 4.299532 14 H 3.122863 2.164131 3.012924 4.299532 4.843786 15 S 2.583608 2.583608 3.928635 4.913321 4.913320 16 O 3.694382 3.694382 5.028059 6.074168 6.074168 17 O 3.319006 3.319006 4.483631 5.394651 5.394650 18 H 2.166614 3.304561 4.499245 4.827946 4.146901 19 H 3.304561 2.166614 2.808268 4.146901 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556921 0.000000 8 C 3.753248 2.676294 0.000000 9 H 3.909023 4.613651 2.812728 0.000000 10 H 3.415888 5.368193 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368193 4.312684 2.484382 12 H 1.088337 2.812728 4.613651 4.997336 4.312684 13 H 3.012924 1.108853 3.282502 5.226125 5.918857 14 H 4.374701 3.282502 1.108853 3.080406 5.115866 15 S 3.928635 1.781845 1.781845 4.442121 5.932312 16 O 5.028059 2.649900 2.649900 5.440318 7.086910 17 O 4.483631 2.639320 2.639320 4.939505 6.353683 18 H 2.808268 1.108318 3.598972 5.412525 5.897319 19 H 4.499245 3.598972 1.108318 2.720891 4.888237 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115866 3.080407 0.000000 14 H 5.918857 5.226126 3.566597 0.000000 15 S 5.932312 4.442121 2.433533 2.433533 0.000000 16 O 7.086910 5.440318 2.735607 2.735607 1.446070 17 O 6.353683 4.939504 3.525881 3.525881 1.445431 18 H 4.888237 2.720891 1.748794 4.322352 2.434326 19 H 5.897319 5.412525 4.322352 1.748794 2.434326 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 3.294756 2.769726 0.000000 19 H 3.294756 2.769726 4.380771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136665 0.6878810 0.6116817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465713763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995122507724E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089213 -0.000006304 0.000425204 2 6 0.000089213 0.000006271 0.000425204 3 6 0.000123855 -0.000025857 -0.000099013 4 6 0.000154616 0.000010303 -0.000671770 5 6 0.000154616 -0.000010257 -0.000671771 6 6 0.000123856 0.000025862 -0.000099012 7 6 0.000090012 -0.000060687 0.000791141 8 6 0.000090014 0.000060628 0.000791144 9 1 0.000009962 -0.000002252 -0.000008941 10 1 0.000005126 -0.000003573 -0.000096103 11 1 0.000005126 0.000003580 -0.000096103 12 1 0.000009962 0.000002253 -0.000008941 13 1 0.000015136 -0.000044117 0.000106321 14 1 0.000015137 0.000044109 0.000106324 15 16 -0.000302145 -0.000000001 0.000118710 16 8 0.000753451 0.000000027 -0.000967578 17 8 -0.001457762 0.000000024 -0.000232507 18 1 0.000015306 0.000044389 0.000093847 19 1 0.000015305 -0.000044396 0.000093844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457762 RMS 0.000337989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011918223 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87506 # 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 0.725897 -0.710523 -0.222331 2 6 0 0.725910 0.710525 -0.222280 3 6 0 1.926740 1.410237 -0.144988 4 6 0 3.132102 0.697615 -0.055321 5 6 0 3.132089 -0.697670 -0.055371 6 6 0 1.926713 -1.410263 -0.145090 7 6 0 -0.626741 -1.338927 -0.249664 8 6 0 -0.626716 1.338956 -0.249566 9 1 0 1.932874 2.498562 -0.143154 10 1 0 4.072764 1.242175 0.019045 11 1 0 4.072740 -1.242253 0.018955 12 1 0 1.932827 -2.498588 -0.143334 13 1 0 -0.849608 -1.792739 -1.236651 14 1 0 -0.849574 1.792845 -1.236521 15 16 0 -1.731322 0.000011 0.152198 16 8 0 -2.855476 0.000054 -0.757524 17 8 0 -1.984068 -0.000038 1.575398 18 1 0 -0.705797 -2.185441 0.461510 19 1 0 -0.705756 2.185421 0.461669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455742 3.753548 4.279506 3.818084 8 C 2.455742 1.491733 2.556590 3.818084 4.279506 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908830 3.414926 2.165473 13 H 2.163851 3.126906 4.377087 4.842667 4.295173 14 H 3.126906 2.163851 3.007616 4.295173 4.842667 15 S 2.585161 2.585161 3.931727 4.917582 4.917582 16 O 3.690201 3.690201 5.023286 6.068836 6.068836 17 O 3.328743 3.328743 4.499225 5.414902 5.414902 18 H 2.166280 3.302117 4.497443 4.827898 4.148494 19 H 3.302117 2.166280 2.810512 4.148494 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753548 2.677883 0.000000 9 H 3.908830 4.614032 2.812029 0.000000 10 H 3.415830 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812029 4.614032 4.997150 4.312656 13 H 3.007616 1.108945 3.291129 5.230029 5.917535 14 H 4.377087 3.291130 1.108945 3.071727 5.109706 15 S 3.931727 1.781669 1.781669 4.444808 5.937012 16 O 5.023286 2.649161 2.649160 5.435833 7.081414 17 O 4.499225 2.639282 2.639282 4.953671 6.375777 18 H 2.810512 1.108425 3.596285 5.409999 5.897370 19 H 4.497443 3.596284 1.108425 2.725112 4.890795 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109706 3.071727 0.000000 14 H 5.917535 5.230029 3.585584 0.000000 15 S 5.937012 4.444808 2.433161 2.433161 0.000000 16 O 7.081414 5.435833 2.732614 2.732614 1.446138 17 O 6.375777 4.953671 3.522555 3.522555 1.445469 18 H 4.890795 2.725112 1.748899 4.327903 2.433840 19 H 5.897370 5.409999 4.327902 1.748899 2.433840 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 3.299023 2.765991 0.000000 19 H 3.299023 2.765991 4.370862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148116 0.6869544 0.6107832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5933783489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996841348678E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084446 -0.000006701 0.000403422 2 6 0.000084446 0.000006670 0.000403423 3 6 0.000113574 -0.000025284 -0.000095339 4 6 0.000138040 0.000010198 -0.000639141 5 6 0.000138040 -0.000010154 -0.000639143 6 6 0.000113575 0.000025288 -0.000095338 7 6 0.000084791 -0.000056944 0.000757346 8 6 0.000084792 0.000056887 0.000757349 9 1 0.000009117 -0.000002206 -0.000008591 10 1 0.000003383 -0.000003547 -0.000091303 11 1 0.000003383 0.000003553 -0.000091303 12 1 0.000009117 0.000002206 -0.000008591 13 1 0.000014466 -0.000041332 0.000103432 14 1 0.000014467 0.000041325 0.000103435 15 16 -0.000280044 -0.000000002 0.000113319 16 8 0.000737363 0.000000026 -0.000911687 17 8 -0.001382276 0.000000023 -0.000238873 18 1 0.000014661 0.000044086 0.000088793 19 1 0.000014660 -0.000044092 0.000088790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382276 RMS 0.000321856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012635946 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11937 # 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 0.726981 -0.710455 -0.216015 2 6 0 0.726995 0.710457 -0.215963 3 6 0 1.928424 1.410140 -0.146502 4 6 0 3.134395 0.697632 -0.065333 5 6 0 3.134382 -0.697686 -0.065383 6 6 0 1.928398 -1.410166 -0.146604 7 6 0 -0.625270 -1.339701 -0.237743 8 6 0 -0.625244 1.339730 -0.237646 9 1 0 1.934512 2.498472 -0.144778 10 1 0 4.075567 1.242198 0.002189 11 1 0 4.075544 -1.242275 0.002100 12 1 0 1.934465 -2.498498 -0.144958 13 1 0 -0.847601 -1.802246 -1.220889 14 1 0 -0.847568 1.802351 -1.220758 15 16 0 -1.732700 0.000011 0.152785 16 8 0 -2.847296 0.000055 -0.768722 17 8 0 -2.000435 -0.000038 1.573283 18 1 0 -0.703209 -2.180347 0.480639 19 1 0 -0.703168 2.180326 0.480797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556264 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163583 3.130959 4.379504 4.841590 4.290855 14 H 3.130959 2.163583 3.002330 4.290855 4.841591 15 S 2.586660 2.586660 3.934701 4.921673 4.921673 16 O 3.685887 3.685887 5.018267 6.063167 6.063167 17 O 3.338424 3.338424 4.514665 5.434913 5.434913 18 H 2.165954 3.299619 4.495598 4.827842 4.150124 19 H 3.299619 2.165954 2.812822 4.150124 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753838 2.679430 0.000000 9 H 3.908643 4.614400 2.811345 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811345 4.614400 4.996970 4.312630 13 H 3.002330 1.109034 3.299731 5.233961 5.916262 14 H 4.379504 3.299731 1.109034 3.063051 5.103590 15 S 3.934701 1.781500 1.781500 4.447392 5.941522 16 O 5.018267 2.648449 2.648449 5.431121 7.075539 17 O 4.514664 2.639241 2.639241 4.967705 6.397600 18 H 2.812822 1.108528 3.593460 5.407409 5.897409 19 H 4.495598 3.593460 1.108528 2.729453 4.893410 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103590 3.063052 0.000000 14 H 5.916262 5.233961 3.604597 0.000000 15 S 5.941521 4.447392 2.432799 2.432799 0.000000 16 O 7.075539 5.431121 2.729748 2.729747 1.446202 17 O 6.397600 4.967704 3.519144 3.519144 1.445509 18 H 4.893410 2.729453 1.749002 4.333299 2.433373 19 H 5.897409 5.407408 4.333299 1.749002 2.433373 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 3.303357 2.762320 0.000000 19 H 3.303357 2.762320 4.360673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158970 0.6860655 0.6099213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423012423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998477910127E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079853 -0.000007169 0.000382260 2 6 0.000079853 0.000007140 0.000382261 3 6 0.000103736 -0.000024730 -0.000091623 4 6 0.000122514 0.000010023 -0.000607200 5 6 0.000122514 -0.000009981 -0.000607201 6 6 0.000103737 0.000024734 -0.000091623 7 6 0.000079683 -0.000053270 0.000723836 8 6 0.000079685 0.000053216 0.000723839 9 1 0.000008315 -0.000002163 -0.000008239 10 1 0.000001754 -0.000003521 -0.000086618 11 1 0.000001754 0.000003528 -0.000086618 12 1 0.000008315 0.000002163 -0.000008239 13 1 0.000013809 -0.000038568 0.000100516 14 1 0.000013809 0.000038560 0.000100519 15 16 -0.000259102 -0.000000001 0.000107981 16 8 0.000720166 0.000000024 -0.000857246 17 8 -0.001308430 0.000000022 -0.000244128 18 1 0.000014018 0.000043727 0.000083764 19 1 0.000014017 -0.000043733 0.000083760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308430 RMS 0.000306065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013417387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36368 # 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 0.728049 -0.710388 -0.209723 2 6 0 0.728063 0.710390 -0.209671 3 6 0 1.930037 1.410047 -0.148030 4 6 0 3.136553 0.697649 -0.075330 5 6 0 3.136540 -0.697703 -0.075381 6 6 0 1.930010 -1.410072 -0.148132 7 6 0 -0.623806 -1.340453 -0.225770 8 6 0 -0.623781 1.340481 -0.225673 9 1 0 1.936078 2.498385 -0.146415 10 1 0 4.078185 1.242220 -0.014626 11 1 0 4.078161 -1.242296 -0.014716 12 1 0 1.936031 -2.498411 -0.146595 13 1 0 -0.845633 -1.811762 -1.204956 14 1 0 -0.845599 1.811865 -1.204825 15 16 0 -1.734019 0.000011 0.153372 16 8 0 -2.838918 0.000055 -0.779832 17 8 0 -2.016733 -0.000038 1.571006 18 1 0 -0.700617 -2.175113 0.499834 19 1 0 -0.700576 2.175090 0.499991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456372 3.754118 4.279812 3.817846 8 C 2.456372 1.491560 2.555944 3.817846 4.279812 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163328 3.135021 4.381950 4.840558 4.286580 14 H 3.135021 2.163328 2.997069 4.286580 4.840558 15 S 2.588105 2.588105 3.937556 4.925594 4.925594 16 O 3.681441 3.681441 5.013001 6.057162 6.057162 17 O 3.348048 3.348048 4.529947 5.454681 5.454681 18 H 2.165635 3.297067 4.493710 4.827779 4.151792 19 H 3.297067 2.165635 2.815199 4.151792 4.827779 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754118 2.680934 0.000000 9 H 3.908462 4.614757 2.810676 0.000000 10 H 3.415719 5.368752 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368752 4.312605 2.484516 12 H 1.088356 2.810676 4.614757 4.996796 4.312605 13 H 2.997069 1.109119 3.308300 5.237919 5.915038 14 H 4.381950 3.308300 1.109119 3.054385 5.097520 15 S 3.937556 1.781338 1.781338 4.449872 5.945841 16 O 5.013001 2.647766 2.647766 5.426182 7.069287 17 O 4.529946 2.639198 2.639198 4.981603 6.419148 18 H 2.815198 1.108629 3.590496 5.404755 5.897438 19 H 4.493710 3.590496 1.108629 2.733917 4.896083 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097520 3.054385 0.000000 14 H 5.915038 5.237919 3.623627 0.000000 15 S 5.945841 4.449872 2.432449 2.432449 0.000000 16 O 7.069287 5.426182 2.727012 2.727012 1.446261 17 O 6.419148 4.981603 3.515649 3.515649 1.445550 18 H 4.896083 2.733917 1.749103 4.338534 2.432924 19 H 5.897438 5.404755 4.338534 1.749103 2.432924 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 3.307753 2.758718 0.000000 19 H 3.307753 2.758718 4.350203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169241 0.6852143 0.6090959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933389649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003380943 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075351 -0.000007520 0.000361667 2 6 0.000075351 0.000007492 0.000361668 3 6 0.000094508 -0.000024197 -0.000087838 4 6 0.000107906 0.000009942 -0.000575946 5 6 0.000107906 -0.000009903 -0.000575949 6 6 0.000094508 0.000024202 -0.000087837 7 6 0.000074713 -0.000049737 0.000690611 8 6 0.000074714 0.000049686 0.000690614 9 1 0.000007556 -0.000002121 -0.000007883 10 1 0.000000239 -0.000003496 -0.000082050 11 1 0.000000240 0.000003502 -0.000082050 12 1 0.000007556 0.000002121 -0.000007883 13 1 0.000013178 -0.000035810 0.000097568 14 1 0.000013179 0.000035803 0.000097570 15 16 -0.000239379 -0.000000002 0.000102726 16 8 0.000701917 0.000000022 -0.000804255 17 8 -0.001236198 0.000000022 -0.000248271 18 1 0.000013377 0.000043310 0.000078770 19 1 0.000013377 -0.000043316 0.000078768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236198 RMS 0.000290609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014260329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60799 # 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 0.729100 -0.710324 -0.203454 2 6 0 0.729113 0.710325 -0.203403 3 6 0 1.931577 1.409957 -0.149571 4 6 0 3.138576 0.697666 -0.085314 5 6 0 3.138563 -0.697719 -0.085364 6 6 0 1.931550 -1.409982 -0.149673 7 6 0 -0.622352 -1.341182 -0.213747 8 6 0 -0.622326 1.341209 -0.213649 9 1 0 1.937572 2.498301 -0.148063 10 1 0 4.080617 1.242241 -0.031401 11 1 0 4.080594 -1.242316 -0.031491 12 1 0 1.937525 -2.498327 -0.148243 13 1 0 -0.843701 -1.821280 -1.188855 14 1 0 -0.843667 1.821383 -1.188723 15 16 0 -1.735279 0.000011 0.153957 16 8 0 -2.830343 0.000055 -0.790853 17 8 0 -2.032960 -0.000038 1.568568 18 1 0 -0.698021 -2.169738 0.519087 19 1 0 -0.697980 2.169713 0.519245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754388 4.279950 3.817722 8 C 2.456673 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908288 3.414800 2.165326 13 H 2.163086 3.139090 4.384424 4.839569 4.282349 14 H 3.139090 2.163086 2.991836 4.282349 4.839569 15 S 2.589494 2.589494 3.940293 4.929345 4.929345 16 O 3.676861 3.676861 5.007489 6.050822 6.050822 17 O 3.357610 3.357610 4.545068 5.474204 5.474204 18 H 2.165324 3.294460 4.491781 4.827710 4.153502 19 H 3.294460 2.165324 2.817643 4.153502 4.827710 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754388 2.682391 0.000000 9 H 3.908288 4.615100 2.810025 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810025 4.615100 4.996628 4.312580 13 H 2.991836 1.109201 3.316831 5.241900 5.913863 14 H 4.384424 3.316832 1.109201 3.045732 5.091500 15 S 3.940293 1.781183 1.781183 4.452247 5.949970 16 O 5.007489 2.647111 2.647111 5.421017 7.062660 17 O 4.545067 2.639153 2.639153 4.995362 6.440419 18 H 2.817643 1.108727 3.587392 5.402039 5.897459 19 H 4.491781 3.587392 1.108727 2.738504 4.898817 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091500 3.045732 0.000000 14 H 5.913863 5.241900 3.642663 0.000000 15 S 5.949970 4.452247 2.432110 2.432110 0.000000 16 O 7.062660 5.421017 2.724411 2.724411 1.446316 17 O 6.440419 4.995362 3.512071 3.512071 1.445593 18 H 4.898817 2.738504 1.749203 4.343601 2.432495 19 H 5.897459 5.402039 4.343601 1.749203 2.432495 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 3.312211 2.755190 0.000000 19 H 3.312211 2.755190 4.339451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178945 0.6844005 0.6083068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464917758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151061911 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071011 -0.000007933 0.000341653 2 6 0.000071011 0.000007907 0.000341654 3 6 0.000085708 -0.000023687 -0.000084031 4 6 0.000094282 0.000009799 -0.000545359 5 6 0.000094282 -0.000009761 -0.000545360 6 6 0.000085708 0.000023691 -0.000084031 7 6 0.000069856 -0.000046292 0.000657680 8 6 0.000069857 0.000046243 0.000657683 9 1 0.000006840 -0.000002080 -0.000007527 10 1 -0.000001172 -0.000003472 -0.000077583 11 1 -0.000001172 0.000003478 -0.000077582 12 1 0.000006840 0.000002081 -0.000007528 13 1 0.000012583 -0.000033076 0.000094594 14 1 0.000012584 0.000033068 0.000094596 15 16 -0.000220731 0.000000000 0.000097525 16 8 0.000682617 0.000000020 -0.000752698 17 8 -0.001165581 0.000000020 -0.000251304 18 1 0.000012740 0.000042837 0.000073811 19 1 0.000012739 -0.000042842 0.000073807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165581 RMS 0.000275477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015177664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85230 # 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 0.730132 -0.710262 -0.197208 2 6 0 0.730145 0.710262 -0.197157 3 6 0 1.933044 1.409870 -0.151125 4 6 0 3.140465 0.697683 -0.095283 5 6 0 3.140452 -0.697735 -0.095333 6 6 0 1.933017 -1.409896 -0.151227 7 6 0 -0.620906 -1.341886 -0.201674 8 6 0 -0.620880 1.341913 -0.201577 9 1 0 1.938993 2.498221 -0.149722 10 1 0 4.082866 1.242261 -0.048138 11 1 0 4.082842 -1.242335 -0.048227 12 1 0 1.938946 -2.498246 -0.149903 13 1 0 -0.841806 -1.830796 -1.172586 14 1 0 -0.841772 1.830897 -1.172454 15 16 0 -1.736480 0.000011 0.154541 16 8 0 -2.821573 0.000056 -0.801780 17 8 0 -2.049113 -0.000037 1.565968 18 1 0 -0.695424 -2.164221 0.538394 19 1 0 -0.695383 2.164195 0.538551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491399 2.456964 3.754647 4.280079 3.817598 8 C 2.456964 1.491399 2.555326 3.817598 4.280079 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.162857 3.143163 4.386923 4.838623 4.278163 14 H 3.143163 2.162857 2.986633 4.278164 4.838623 15 S 2.590828 2.590828 3.942910 4.932926 4.932926 16 O 3.672148 3.672148 5.001731 6.044148 6.044148 17 O 3.367107 3.367107 4.560024 5.493477 5.493477 18 H 2.165022 3.291799 4.489811 4.827638 4.155254 19 H 3.291799 2.165022 2.820157 4.155254 4.827638 6 7 8 9 10 6 C 0.000000 7 C 2.555326 0.000000 8 C 3.754647 2.683799 0.000000 9 H 3.908121 4.615431 2.809393 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809393 4.615431 4.996467 4.312557 13 H 2.986633 1.109279 3.325320 5.245902 5.912737 14 H 4.386923 3.325320 1.109279 3.037096 5.085532 15 S 3.942910 1.781034 1.781034 4.454518 5.953911 16 O 5.001731 2.646483 2.646483 5.415625 7.055659 17 O 4.560024 2.639108 2.639108 5.008980 6.461409 18 H 2.820157 1.108823 3.584144 5.399261 5.897474 19 H 4.489811 3.584144 1.108823 2.743216 4.901615 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085532 3.037096 0.000000 14 H 5.912737 5.245902 3.661694 0.000000 15 S 5.953911 4.454518 2.431782 2.431782 0.000000 16 O 7.055659 5.415626 2.721947 2.721947 1.446367 17 O 6.461409 5.008979 3.508411 3.508411 1.445636 18 H 4.901615 2.743216 1.749301 4.348493 2.432086 19 H 5.897474 5.399261 4.348493 1.749301 2.432086 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.316726 2.751740 0.000000 19 H 3.316726 2.751740 4.328416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188098 0.6836243 0.6075539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017591525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290986404 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066803 -0.000008312 0.000322180 2 6 0.000066803 0.000008287 0.000322179 3 6 0.000077413 -0.000023197 -0.000080191 4 6 0.000081560 0.000009675 -0.000515421 5 6 0.000081560 -0.000009639 -0.000515424 6 6 0.000077413 0.000023201 -0.000080189 7 6 0.000065125 -0.000042974 0.000625043 8 6 0.000065126 0.000042927 0.000625045 9 1 0.000006164 -0.000002041 -0.000007169 10 1 -0.000002478 -0.000003449 -0.000073217 11 1 -0.000002478 0.000003455 -0.000073217 12 1 0.000006165 0.000002042 -0.000007168 13 1 0.000012016 -0.000030359 0.000091589 14 1 0.000012016 0.000030354 0.000091592 15 16 -0.000203184 -0.000000003 0.000092400 16 8 0.000662318 0.000000019 -0.000702556 17 8 -0.001096552 0.000000022 -0.000253253 18 1 0.000012105 0.000042305 0.000068889 19 1 0.000012104 -0.000042310 0.000068887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096552 RMS 0.000260660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016177079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09661 # 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 0.731146 -0.710202 -0.190983 2 6 0 0.731159 0.710202 -0.190932 3 6 0 1.934438 1.409787 -0.152690 4 6 0 3.142221 0.697699 -0.105238 5 6 0 3.142207 -0.697751 -0.105288 6 6 0 1.934411 -1.409812 -0.152792 7 6 0 -0.619469 -1.342566 -0.189554 8 6 0 -0.619443 1.342591 -0.189457 9 1 0 1.940341 2.498143 -0.151391 10 1 0 4.084931 1.242280 -0.064835 11 1 0 4.084907 -1.242353 -0.064925 12 1 0 1.940294 -2.498169 -0.151572 13 1 0 -0.839946 -1.840305 -1.156153 14 1 0 -0.839912 1.840405 -1.156019 15 16 0 -1.737622 0.000011 0.155123 16 8 0 -2.812609 0.000056 -0.812614 17 8 0 -2.065189 -0.000037 1.563205 18 1 0 -0.692827 -2.158563 0.557748 19 1 0 -0.692786 2.158535 0.557905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491324 2.457245 3.754896 4.280198 3.817472 8 C 2.457245 1.491324 2.555029 3.817472 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907960 3.414725 2.165235 13 H 2.162641 3.147239 4.389446 4.837720 4.274026 14 H 3.147239 2.162641 2.981462 4.274026 4.837721 15 S 2.592105 2.592105 3.945407 4.936337 4.936337 16 O 3.667301 3.667301 4.995728 6.037142 6.037142 17 O 3.376536 3.376536 4.574812 5.512499 5.512499 18 H 2.164728 3.289083 4.487801 4.827563 4.157051 19 H 3.289083 2.164728 2.822742 4.157051 4.827563 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685157 0.000000 9 H 3.907960 4.615748 2.808780 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808780 4.615748 4.996312 4.312534 13 H 2.981462 1.109354 3.333759 5.249922 5.911660 14 H 4.389447 3.333759 1.109354 3.028482 5.079617 15 S 3.945407 1.780893 1.780893 4.456684 5.957662 16 O 4.995728 2.645884 2.645884 5.410009 7.048287 17 O 4.574812 2.639063 2.639063 5.022451 6.482117 18 H 2.822742 1.108915 3.580751 5.396421 5.897484 19 H 4.487801 3.580751 1.108915 2.748053 4.904478 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079617 3.028482 0.000000 14 H 5.911660 5.249922 3.680710 0.000000 15 S 5.957662 4.456684 2.431466 2.431466 0.000000 16 O 7.048287 5.410009 2.719623 2.719623 1.446413 17 O 6.482117 5.022451 3.504670 3.504670 1.445681 18 H 4.904478 2.748053 1.749397 4.353203 2.431696 19 H 5.897483 5.396421 4.353202 1.749397 2.431696 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 3.321296 2.748373 0.000000 19 H 3.321296 2.748372 4.317098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196715 0.6828853 0.6068371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591398085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423301838 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062738 -0.000008681 0.000303224 2 6 0.000062738 0.000008659 0.000303227 3 6 0.000069592 -0.000022729 -0.000076320 4 6 0.000069725 0.000009550 -0.000486112 5 6 0.000069725 -0.000009517 -0.000486113 6 6 0.000069592 0.000022734 -0.000076321 7 6 0.000060513 -0.000039780 0.000592698 8 6 0.000060514 0.000039736 0.000592701 9 1 0.000005530 -0.000002004 -0.000006808 10 1 -0.000003686 -0.000003427 -0.000068951 11 1 -0.000003686 0.000003432 -0.000068951 12 1 0.000005529 0.000002004 -0.000006809 13 1 0.000011477 -0.000027668 0.000088557 14 1 0.000011478 0.000027660 0.000088558 15 16 -0.000186700 0.000000000 0.000087349 16 8 0.000641061 0.000000018 -0.000653800 17 8 -0.001029088 0.000000018 -0.000254145 18 1 0.000011474 0.000041716 0.000064012 19 1 0.000011473 -0.000041719 0.000064007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029088 RMS 0.000246146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017271750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34092 # 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 0.732141 -0.710145 -0.184780 2 6 0 0.732154 0.710144 -0.184728 3 6 0 1.935758 1.409708 -0.154267 4 6 0 3.143842 0.697715 -0.115178 5 6 0 3.143829 -0.697766 -0.115228 6 6 0 1.935731 -1.409733 -0.154369 7 6 0 -0.618041 -1.343219 -0.177390 8 6 0 -0.618016 1.343243 -0.177293 9 1 0 1.941616 2.498069 -0.153070 10 1 0 4.086814 1.242299 -0.081495 11 1 0 4.086790 -1.242370 -0.081585 12 1 0 1.941569 -2.498095 -0.153250 13 1 0 -0.838121 -1.849801 -1.139557 14 1 0 -0.838086 1.849899 -1.139423 15 16 0 -1.738705 0.000011 0.155702 16 8 0 -2.803453 0.000056 -0.823351 17 8 0 -2.081184 -0.000037 1.560279 18 1 0 -0.690231 -2.152762 0.577143 19 1 0 -0.690190 2.152734 0.577299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412722 1.402829 0.000000 5 C 2.412722 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817347 8 C 2.457515 1.491251 2.554742 3.817347 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.162438 3.151314 4.391992 4.836860 4.269937 14 H 3.151314 2.162438 2.976325 4.269937 4.836860 15 S 2.593324 2.593324 3.947784 4.939578 4.939578 16 O 3.662319 3.662319 4.989480 6.029806 6.029806 17 O 3.385894 3.385894 4.589430 5.531267 5.531266 18 H 2.164443 3.286314 4.485751 4.827488 4.158895 19 H 3.286314 2.164443 2.825398 4.158895 4.827488 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755133 2.686462 0.000000 9 H 3.907807 4.616052 2.808189 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808189 4.616052 4.996164 4.312513 13 H 2.976325 1.109426 3.342144 5.253958 5.910630 14 H 4.391992 3.342144 1.109426 3.019895 5.073759 15 S 3.947784 1.780759 1.780759 4.458745 5.961226 16 O 4.989480 2.645312 2.645312 5.404168 7.040546 17 O 4.589430 2.639018 2.639018 5.035774 6.502539 18 H 2.825398 1.109005 3.577212 5.393521 5.897490 19 H 4.485751 3.577212 1.109005 2.753016 4.907409 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073759 3.019895 0.000000 14 H 5.910631 5.253958 3.699700 0.000000 15 S 5.961226 4.458745 2.431162 2.431162 0.000000 16 O 7.040546 5.404168 2.717441 2.717441 1.446456 17 O 6.502539 5.035774 3.500849 3.500849 1.445727 18 H 4.907409 2.753016 1.749490 4.357724 2.431325 19 H 5.897490 5.393521 4.357724 1.749490 2.431325 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 3.325917 2.745093 0.000000 19 H 3.325917 2.745093 4.305496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204809 0.6821835 0.6061564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186328628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548150383 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058827 -0.000009063 0.000284769 2 6 0.000058827 0.000009040 0.000284767 3 6 0.000062214 -0.000022285 -0.000072432 4 6 0.000058758 0.000009405 -0.000457406 5 6 0.000058758 -0.000009373 -0.000457406 6 6 0.000062214 0.000022289 -0.000072427 7 6 0.000056016 -0.000036707 0.000560645 8 6 0.000056017 0.000036664 0.000560646 9 1 0.000004934 -0.000001968 -0.000006450 10 1 -0.000004798 -0.000003406 -0.000064784 11 1 -0.000004798 0.000003411 -0.000064783 12 1 0.000004934 0.000001969 -0.000006448 13 1 0.000010966 -0.000025000 0.000085495 14 1 0.000010965 0.000024997 0.000085498 15 16 -0.000171245 -0.000000003 0.000082373 16 8 0.000618880 0.000000015 -0.000606396 17 8 -0.000963164 0.000000021 -0.000254007 18 1 0.000010847 0.000041065 0.000059173 19 1 0.000010847 -0.000041072 0.000059174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963164 RMS 0.000231926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018483199 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58523 # 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 0.733116 -0.710090 -0.178596 2 6 0 0.733130 0.710089 -0.178544 3 6 0 1.937003 1.409632 -0.155854 4 6 0 3.145330 0.697730 -0.125104 5 6 0 3.145317 -0.697780 -0.125154 6 6 0 1.936977 -1.409657 -0.155955 7 6 0 -0.616624 -1.343844 -0.165183 8 6 0 -0.616598 1.343868 -0.165085 9 1 0 1.942818 2.497999 -0.154757 10 1 0 4.088515 1.242316 -0.098118 11 1 0 4.088491 -1.242386 -0.098208 12 1 0 1.942771 -2.498024 -0.154937 13 1 0 -0.836329 -1.859278 -1.122801 14 1 0 -0.836294 1.859376 -1.122666 15 16 0 -1.739729 0.000011 0.156280 16 8 0 -2.794105 0.000057 -0.833991 17 8 0 -2.097096 -0.000037 1.557190 18 1 0 -0.687637 -2.146821 0.596571 19 1 0 -0.687596 2.146790 0.596727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162248 3.155387 4.394557 4.836042 4.265898 14 H 3.155388 2.162248 2.971225 4.265898 4.836042 15 S 2.594485 2.594485 3.950041 4.942651 4.942651 16 O 3.657204 3.657204 4.982987 6.022139 6.022139 17 O 3.395178 3.395178 4.603873 5.549777 5.549777 18 H 2.164167 3.283491 4.483663 4.827413 4.160786 19 H 3.283491 2.164167 2.828127 4.160786 4.827413 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687712 0.000000 9 H 3.907660 4.616342 2.807621 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807621 4.616342 4.996023 4.312492 13 H 2.971225 1.109493 3.350470 5.258007 5.909649 14 H 4.394557 3.350470 1.109493 3.011337 5.067958 15 S 3.950041 1.780632 1.780632 4.460700 5.964601 16 O 4.982987 2.644769 2.644769 5.398103 7.032437 17 O 4.603872 2.638975 2.638975 5.048945 6.522673 18 H 2.828127 1.109091 3.573524 5.390560 5.897496 19 H 4.483663 3.573524 1.109091 2.758107 4.910409 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067958 3.011338 0.000000 14 H 5.909649 5.258007 3.718654 0.000000 15 S 5.964601 4.460700 2.430871 2.430871 0.000000 16 O 7.032437 5.398103 2.715405 2.715405 1.446494 17 O 6.522673 5.048945 3.496951 3.496951 1.445774 18 H 4.910409 2.758107 1.749580 4.362050 2.430975 19 H 5.897496 5.390560 4.362050 1.749580 2.430975 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.330585 2.741906 0.000000 19 H 3.330585 2.741906 4.293611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212396 0.6815189 0.6055115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802376385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665668648 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055036 -0.000009376 0.000266783 2 6 0.000055036 0.000009358 0.000266786 3 6 0.000055346 -0.000021864 -0.000068514 4 6 0.000048593 0.000009314 -0.000429284 5 6 0.000048593 -0.000009284 -0.000429292 6 6 0.000055348 0.000021868 -0.000068521 7 6 0.000051642 -0.000033779 0.000528876 8 6 0.000051643 0.000033741 0.000528879 9 1 0.000004378 -0.000001935 -0.000006087 10 1 -0.000005818 -0.000003386 -0.000060705 11 1 -0.000005818 0.000003391 -0.000060708 12 1 0.000004379 0.000001935 -0.000006091 13 1 0.000010476 -0.000022366 0.000082403 14 1 0.000010479 0.000022353 0.000082402 15 16 -0.000156791 0.000000001 0.000077484 16 8 0.000595784 0.000000014 -0.000560349 17 8 -0.000898754 0.000000017 -0.000252830 18 1 0.000010225 0.000040360 0.000054390 19 1 0.000010223 -0.000040360 0.000054380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898754 RMS 0.000217987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019810454 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82954 # 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 0.734072 -0.710037 -0.172430 2 6 0 0.734085 0.710036 -0.172379 3 6 0 1.938175 1.409560 -0.157449 4 6 0 3.146685 0.697745 -0.135015 5 6 0 3.146672 -0.697794 -0.135066 6 6 0 1.938148 -1.409585 -0.157551 7 6 0 -0.615216 -1.344442 -0.152935 8 6 0 -0.615190 1.344464 -0.152837 9 1 0 1.943946 2.497932 -0.156450 10 1 0 4.090035 1.242332 -0.114704 11 1 0 4.090011 -1.242401 -0.114795 12 1 0 1.943899 -2.497957 -0.156632 13 1 0 -0.834570 -1.868733 -1.105887 14 1 0 -0.834535 1.868828 -1.105752 15 16 0 -1.740694 0.000011 0.156854 16 8 0 -2.784568 0.000057 -0.844530 17 8 0 -2.112922 -0.000036 1.553938 18 1 0 -0.685047 -2.140738 0.616028 19 1 0 -0.685007 2.140706 0.616182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458022 3.755575 4.280508 3.817103 8 C 2.458022 1.491116 2.554199 3.817103 4.280508 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 H 2.162072 3.159457 4.397141 4.835266 4.261910 14 H 3.159456 2.162072 2.966163 4.261910 4.835265 15 S 2.595586 2.595586 3.952176 4.945554 4.945554 16 O 3.651955 3.651955 4.976251 6.014145 6.014145 17 O 3.404384 3.404384 4.618138 5.568028 5.568028 18 H 2.163901 3.280615 4.481537 4.827341 4.162727 19 H 3.280615 2.163901 2.830929 4.162727 4.827341 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688906 0.000000 9 H 3.907521 4.616617 2.807076 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807076 4.616617 4.995889 4.312473 13 H 2.966163 1.109557 3.358730 5.262066 5.908714 14 H 4.397141 3.358730 1.109557 3.002815 5.062219 15 S 3.952176 1.780512 1.780512 4.462549 5.967789 16 O 4.976251 2.644252 2.644252 5.391816 7.023963 17 O 4.618138 2.638933 2.638933 5.061962 6.542517 18 H 2.830929 1.109174 3.569687 5.387540 5.897503 19 H 4.481537 3.569687 1.109174 2.763325 4.913481 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062219 3.002815 0.000000 14 H 5.908714 5.262066 3.737561 0.000000 15 S 5.967789 4.462549 2.430592 2.430592 0.000000 16 O 7.023963 5.391816 2.713517 2.713517 1.446527 17 O 6.542517 5.061962 3.492976 3.492976 1.445821 18 H 4.913480 2.763325 1.749667 4.366176 2.430645 19 H 5.897503 5.387540 4.366176 1.749667 2.430645 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.335299 2.738815 0.000000 19 H 3.335299 2.738815 4.281444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219487 0.6808912 0.6049025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439522143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775987474 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051394 -0.000009691 0.000249251 2 6 0.000051393 0.000009669 0.000249254 3 6 0.000048917 -0.000021461 -0.000064601 4 6 0.000039238 0.000009210 -0.000401732 5 6 0.000039238 -0.000009181 -0.000401721 6 6 0.000048916 0.000021465 -0.000064588 7 6 0.000047381 -0.000030989 0.000497391 8 6 0.000047382 0.000030950 0.000497393 9 1 0.000003859 -0.000001903 -0.000005735 10 1 -0.000006748 -0.000003367 -0.000056722 11 1 -0.000006749 0.000003372 -0.000056717 12 1 0.000003859 0.000001903 -0.000005728 13 1 0.000010015 -0.000019751 0.000079277 14 1 0.000010012 0.000019755 0.000079280 15 16 -0.000143299 -0.000000003 0.000072667 16 8 0.000571807 0.000000014 -0.000515604 17 8 -0.000835827 0.000000017 -0.000250653 18 1 0.000009605 0.000039589 0.000049641 19 1 0.000009607 -0.000039597 0.000049648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835827 RMS 0.000204318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021283952 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07385 # 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 0.735007 -0.709988 -0.166283 2 6 0 0.735021 0.709986 -0.166231 3 6 0 1.939271 1.409492 -0.159054 4 6 0 3.147907 0.697759 -0.144912 5 6 0 3.147894 -0.697808 -0.144962 6 6 0 1.939244 -1.409517 -0.159155 7 6 0 -0.613818 -1.345010 -0.140648 8 6 0 -0.613793 1.345031 -0.140550 9 1 0 1.945000 2.497868 -0.158152 10 1 0 4.091374 1.242348 -0.131256 11 1 0 4.091351 -1.242415 -0.131345 12 1 0 1.944953 -2.497894 -0.158332 13 1 0 -0.832843 -1.878158 -1.088820 14 1 0 -0.832807 1.878253 -1.088683 15 16 0 -1.741601 0.000011 0.157426 16 8 0 -2.774842 0.000057 -0.854966 17 8 0 -2.128660 -0.000036 1.550523 18 1 0 -0.682463 -2.134515 0.635505 19 1 0 -0.682422 2.134481 0.635660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755779 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165077 13 H 2.161909 3.163519 4.399740 4.834530 4.257976 14 H 3.163519 2.161909 2.961142 4.257976 4.834530 15 S 2.596627 2.596627 3.954189 4.948287 4.948287 16 O 3.646573 3.646573 4.969272 6.005824 6.005824 17 O 3.413509 3.413509 4.632222 5.586017 5.586016 18 H 2.163645 3.277686 4.479374 4.827272 4.164720 19 H 3.277685 2.163645 2.833806 4.164719 4.827272 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755779 2.690041 0.000000 9 H 3.907389 4.616878 2.806557 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806557 4.616878 4.995762 4.312455 13 H 2.961143 1.109616 3.366919 5.266133 5.907825 14 H 4.399741 3.366920 1.109616 2.994332 5.056541 15 S 3.954189 1.780399 1.780399 4.464292 5.970790 16 O 4.969272 2.643763 2.643763 5.385306 7.015125 17 O 4.632222 2.638894 2.638894 5.074820 6.562067 18 H 2.833806 1.109254 3.565700 5.384461 5.897512 19 H 4.479374 3.565700 1.109254 2.768670 4.916625 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056541 2.994332 0.000000 14 H 5.907825 5.266134 3.756411 0.000000 15 S 5.970790 4.464292 2.430327 2.430327 0.000000 16 O 7.015125 5.385306 2.711778 2.711779 1.446557 17 O 6.562067 5.074820 3.488928 3.488928 1.445868 18 H 4.916625 2.768670 1.749751 4.370095 2.430335 19 H 5.897511 5.384461 4.370095 1.749751 2.430335 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.340053 2.735826 0.000000 19 H 3.340053 2.735826 4.268996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226096 0.6803004 0.6043292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097753854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879231728 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047903 -0.000010005 0.000232143 2 6 0.000047905 0.000009990 0.000232134 3 6 0.000042903 -0.000021085 -0.000060649 4 6 0.000030673 0.000009093 -0.000374697 5 6 0.000030672 -0.000009068 -0.000374714 6 6 0.000042906 0.000021091 -0.000060658 7 6 0.000043229 -0.000028327 0.000466179 8 6 0.000043230 0.000028296 0.000466180 9 1 0.000003376 -0.000001873 -0.000005370 10 1 -0.000007596 -0.000003349 -0.000052814 11 1 -0.000007594 0.000003352 -0.000052820 12 1 0.000003377 0.000001873 -0.000005377 13 1 0.000009569 -0.000017188 0.000076126 14 1 0.000009572 0.000017172 0.000076126 15 16 -0.000130753 -0.000000001 0.000067930 16 8 0.000546984 0.000000008 -0.000472137 17 8 -0.000774345 0.000000022 -0.000247489 18 1 0.000008996 0.000038766 0.000044960 19 1 0.000008994 -0.000038767 0.000044948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774345 RMS 0.000190907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022930956 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31816 # 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 0.735922 -0.709941 -0.160152 2 6 0 0.735935 0.709938 -0.160100 3 6 0 1.940292 1.409427 -0.160665 4 6 0 3.148996 0.697772 -0.154794 5 6 0 3.148983 -0.697821 -0.154845 6 6 0 1.940265 -1.409452 -0.160767 7 6 0 -0.612431 -1.345547 -0.128324 8 6 0 -0.612406 1.345568 -0.128227 9 1 0 1.945980 2.497809 -0.159858 10 1 0 4.092535 1.242362 -0.147772 11 1 0 4.092511 -1.242429 -0.147863 12 1 0 1.945932 -2.497834 -0.160039 13 1 0 -0.831146 -1.887550 -1.071600 14 1 0 -0.831110 1.887643 -1.071464 15 16 0 -1.742448 0.000011 0.157995 16 8 0 -2.764930 0.000057 -0.865299 17 8 0 -2.144306 -0.000036 1.546945 18 1 0 -0.679885 -2.128151 0.654998 19 1 0 -0.679845 2.128117 0.655151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553702 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167573 4.402355 4.833835 4.254095 14 H 3.167573 2.161759 2.956165 4.254095 4.833834 15 S 2.597608 2.597608 3.956080 4.950852 4.950852 16 O 3.641057 3.641057 4.962050 5.997178 5.997178 17 O 3.422551 3.422551 4.646123 5.603741 5.603741 18 H 2.163400 3.274704 4.477175 4.827208 4.166764 19 H 3.274704 2.163400 2.836757 4.166765 4.827209 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755972 2.691116 0.000000 9 H 3.907265 4.617125 2.806064 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806064 4.617125 4.995642 4.312437 13 H 2.956165 1.109672 3.375034 5.270206 5.906982 14 H 4.402354 3.375034 1.109672 2.985893 5.050928 15 S 3.956080 1.780293 1.780293 4.465929 5.973605 16 O 4.962050 2.643300 2.643300 5.378576 7.005925 17 O 4.646123 2.638858 2.638858 5.087518 6.581322 18 H 2.836757 1.109330 3.561561 5.381325 5.897524 19 H 4.477175 3.561561 1.109330 2.774143 4.919843 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050928 2.985892 0.000000 14 H 5.906982 5.270206 3.775193 0.000000 15 S 5.973605 4.465929 2.430074 2.430074 0.000000 16 O 7.005925 5.378576 2.710192 2.710192 1.446582 17 O 6.581323 5.087518 3.484807 3.484807 1.445916 18 H 4.919843 2.774143 1.749831 4.373801 2.430046 19 H 5.897524 5.381325 4.373801 1.749831 2.430046 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 3.344844 2.732942 0.000000 19 H 3.344844 2.732942 4.256268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232236 0.6797464 0.6037915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777069328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975520096 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044522 -0.000010245 0.000215422 2 6 0.000044521 0.000010225 0.000215438 3 6 0.000037403 -0.000020734 -0.000056717 4 6 0.000022819 0.000009048 -0.000348201 5 6 0.000022819 -0.000009023 -0.000348184 6 6 0.000037401 0.000020736 -0.000056711 7 6 0.000039188 -0.000025824 0.000435231 8 6 0.000039188 0.000025789 0.000435233 9 1 0.000002930 -0.000001844 -0.000005021 10 1 -0.000008357 -0.000003331 -0.000048999 11 1 -0.000008358 0.000003336 -0.000048991 12 1 0.000002930 0.000001845 -0.000005014 13 1 0.000009148 -0.000014641 0.000072941 14 1 0.000009147 0.000014645 0.000072942 15 16 -0.000119081 0.000000000 0.000063308 16 8 0.000521283 0.000000013 -0.000429954 17 8 -0.000714280 0.000000010 -0.000243350 18 1 0.000008389 0.000037878 0.000040311 19 1 0.000008389 -0.000037884 0.000040317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714280 RMS 0.000177742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024781810 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56247 # 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 0.736815 -0.709896 -0.154036 2 6 0 0.736828 0.709894 -0.153985 3 6 0 1.941237 1.409367 -0.162283 4 6 0 3.149953 0.697785 -0.164663 5 6 0 3.149940 -0.697833 -0.164713 6 6 0 1.941210 -1.409392 -0.162385 7 6 0 -0.611055 -1.346054 -0.115967 8 6 0 -0.611029 1.346074 -0.115869 9 1 0 1.946885 2.497752 -0.161570 10 1 0 4.093516 1.242376 -0.164256 11 1 0 4.093492 -1.242441 -0.164345 12 1 0 1.946838 -2.497777 -0.161750 13 1 0 -0.829479 -1.896902 -1.054233 14 1 0 -0.829443 1.896995 -1.054095 15 16 0 -1.743237 0.000011 0.158561 16 8 0 -2.754832 0.000058 -0.875526 17 8 0 -2.159859 -0.000036 1.543204 18 1 0 -0.677317 -2.121649 0.674498 19 1 0 -0.677277 2.121612 0.674652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756152 4.280751 3.816759 8 C 2.458690 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.161623 3.171616 4.404981 4.833179 4.250269 14 H 3.171617 2.161623 2.951233 4.250269 4.833179 15 S 2.598527 2.598527 3.957849 4.953249 4.953249 16 O 3.635407 3.635407 4.954587 5.988209 5.988209 17 O 3.431508 3.431508 4.659837 5.621198 5.621197 18 H 2.163165 3.271670 4.474941 4.827152 4.168863 19 H 3.271670 2.163165 2.839783 4.168863 4.827151 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692128 0.000000 9 H 3.907148 4.617357 2.805598 0.000000 10 H 3.415303 5.369850 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369850 4.312421 2.484817 12 H 1.088400 2.805598 4.617357 4.995530 4.312421 13 H 2.951233 1.109723 3.383067 5.274281 5.906183 14 H 4.404981 3.383067 1.109723 2.977501 5.045381 15 S 3.957849 1.780194 1.780194 4.467460 5.976233 16 O 4.954587 2.642864 2.642864 5.371626 6.996366 17 O 4.659837 2.638827 2.638827 5.100053 6.600280 18 H 2.839783 1.109402 3.557271 5.378133 5.897543 19 H 4.474941 3.557271 1.109402 2.779743 4.923138 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045381 2.977501 0.000000 14 H 5.906184 5.274281 3.793897 0.000000 15 S 5.976233 4.467460 2.429835 2.429835 0.000000 16 O 6.996366 5.371626 2.708760 2.708760 1.446604 17 O 6.600280 5.100053 3.480616 3.480616 1.445963 18 H 4.923138 2.779743 1.749907 4.377290 2.429777 19 H 5.897543 5.378132 4.377290 1.749907 2.429777 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.349670 2.730169 0.000000 19 H 3.349670 2.730169 4.243261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237917 0.6792291 0.6032895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477432760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064964846 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041302 -0.000010497 0.000199105 2 6 0.000041303 0.000010485 0.000199092 3 6 0.000032284 -0.000020402 -0.000052772 4 6 0.000015720 0.000008973 -0.000322150 5 6 0.000015719 -0.000008951 -0.000322175 6 6 0.000032286 0.000020406 -0.000052771 7 6 0.000035237 -0.000023448 0.000404537 8 6 0.000035238 0.000023421 0.000404538 9 1 0.000002517 -0.000001819 -0.000004661 10 1 -0.000009043 -0.000003316 -0.000045246 11 1 -0.000009041 0.000003318 -0.000045254 12 1 0.000002517 0.000001819 -0.000004668 13 1 0.000008744 -0.000012151 0.000069725 14 1 0.000008746 0.000012137 0.000069726 15 16 -0.000108332 -0.000000004 0.000058789 16 8 0.000494795 0.000000008 -0.000388954 17 8 -0.000655574 0.000000021 -0.000238316 18 1 0.000007792 0.000036937 0.000035733 19 1 0.000007790 -0.000036937 0.000035721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655574 RMS 0.000164813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026890418 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80678 # 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 0.737687 -0.709855 -0.147935 2 6 0 0.737700 0.709852 -0.147884 3 6 0 1.942106 1.409310 -0.163907 4 6 0 3.150778 0.697797 -0.174516 5 6 0 3.150764 -0.697844 -0.174567 6 6 0 1.942079 -1.409335 -0.164009 7 6 0 -0.609689 -1.346529 -0.103576 8 6 0 -0.609664 1.346548 -0.103479 9 1 0 1.947716 2.497700 -0.163285 10 1 0 4.094319 1.242388 -0.180706 11 1 0 4.094295 -1.242452 -0.180797 12 1 0 1.947669 -2.497725 -0.163466 13 1 0 -0.827841 -1.906211 -1.036719 14 1 0 -0.827805 1.906302 -1.036582 15 16 0 -1.743967 0.000011 0.159123 16 8 0 -2.744551 0.000058 -0.885646 17 8 0 -2.175314 -0.000035 1.539300 18 1 0 -0.674758 -2.115008 0.694002 19 1 0 -0.674718 2.114971 0.694154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429212 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458886 1.490887 2.553257 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161501 3.175647 4.407618 4.832563 4.246500 14 H 3.175647 2.161500 2.946349 4.246500 4.832563 15 S 2.599384 2.599384 3.959496 4.955476 4.955476 16 O 3.629625 3.629625 4.946884 5.978917 5.978917 17 O 3.440375 3.440375 4.673362 5.638385 5.638385 18 H 2.162941 3.268584 4.472673 4.827102 4.171017 19 H 3.268584 2.162941 2.842885 4.171017 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693076 0.000000 9 H 3.907039 4.617573 2.805160 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805160 4.617573 4.995425 4.312406 13 H 2.946348 1.109771 3.391015 5.278356 5.905429 14 H 4.407617 3.391014 1.109771 2.969161 5.039902 15 S 3.959496 1.780102 1.780102 4.468884 5.978676 16 O 4.946884 2.642454 2.642454 5.364457 6.986449 17 O 4.673362 2.638800 2.638800 5.112421 6.618937 18 H 2.842885 1.109471 3.552827 5.374885 5.897569 19 H 4.472673 3.552827 1.109471 2.785471 4.926509 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039902 2.969161 0.000000 14 H 5.905429 5.278356 3.812513 0.000000 15 S 5.978676 4.468884 2.429611 2.429611 0.000000 16 O 6.986449 5.364457 2.707483 2.707483 1.446621 17 O 6.618937 5.112422 3.476358 3.476358 1.446011 18 H 4.926509 2.785471 1.749979 4.380556 2.429528 19 H 5.897569 5.374885 4.380556 1.749979 2.429528 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 3.354525 2.727509 0.000000 19 H 3.354525 2.727509 4.229979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243151 0.6787485 0.6028229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198842460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147671710 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038214 -0.000010716 0.000183105 2 6 0.000038214 0.000010698 0.000183118 3 6 0.000027600 -0.000020094 -0.000048841 4 6 0.000009322 0.000008923 -0.000296600 5 6 0.000009322 -0.000008902 -0.000296577 6 6 0.000027598 0.000020097 -0.000048841 7 6 0.000031404 -0.000021237 0.000374099 8 6 0.000031403 0.000021207 0.000374101 9 1 0.000002139 -0.000001794 -0.000004311 10 1 -0.000009646 -0.000003300 -0.000041580 11 1 -0.000009648 0.000003304 -0.000041571 12 1 0.000002138 0.000001794 -0.000004305 13 1 0.000008361 -0.000009679 0.000066474 14 1 0.000008360 0.000009682 0.000066474 15 16 -0.000098489 0.000000004 0.000054303 16 8 0.000467523 0.000000008 -0.000349121 17 8 -0.000598206 0.000000007 -0.000232310 18 1 0.000007195 0.000035931 0.000031190 19 1 0.000007195 -0.000035935 0.000031195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598206 RMS 0.000152108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029304294 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05109 # 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 0.738537 -0.709816 -0.141847 2 6 0 0.738551 0.709813 -0.141796 3 6 0 1.942899 1.409258 -0.165535 4 6 0 3.151470 0.697809 -0.184356 5 6 0 3.151457 -0.697855 -0.184406 6 6 0 1.942872 -1.409283 -0.165637 7 6 0 -0.608335 -1.346971 -0.091156 8 6 0 -0.608310 1.346989 -0.091058 9 1 0 1.948473 2.497651 -0.165004 10 1 0 4.094944 1.242400 -0.197126 11 1 0 4.094920 -1.242463 -0.197216 12 1 0 1.948426 -2.497676 -0.165184 13 1 0 -0.826231 -1.915470 -1.019065 14 1 0 -0.826195 1.915560 -1.018926 15 16 0 -1.744638 0.000011 0.159682 16 8 0 -2.734088 0.000058 -0.895656 17 8 0 -2.190670 -0.000035 1.535232 18 1 0 -0.672211 -2.108231 0.713500 19 1 0 -0.672171 2.108192 0.713653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179663 4.410262 4.831984 4.242787 14 H 3.179663 2.161392 2.941513 4.242787 4.831985 15 S 2.600180 2.600180 3.961019 4.957535 4.957535 16 O 3.623711 3.623711 4.938940 5.969305 5.969305 17 O 3.449151 3.449151 4.686695 5.655301 5.655301 18 H 2.162728 3.265448 4.470373 4.827063 4.173228 19 H 3.265448 2.162728 2.846063 4.173228 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693960 0.000000 9 H 3.906938 4.617774 2.804751 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804751 4.617774 4.995327 4.312392 13 H 2.941513 1.109814 3.398871 5.282428 5.904718 14 H 4.410263 3.398872 1.109814 2.960878 5.034492 15 S 3.961019 1.780018 1.780018 4.470201 5.980933 16 O 4.938940 2.642070 2.642070 5.357071 6.976177 17 O 4.686695 2.638780 2.638780 5.124621 6.637292 18 H 2.846062 1.109535 3.548231 5.371583 5.897604 19 H 4.470372 3.548231 1.109536 2.791325 4.929959 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034492 2.960878 0.000000 14 H 5.904718 5.282428 3.831030 0.000000 15 S 5.980933 4.470201 2.429400 2.429400 0.000000 16 O 6.976177 5.357071 2.706363 2.706363 1.446634 17 O 6.637292 5.124621 3.472034 3.472034 1.446058 18 H 4.929959 2.791324 1.750046 4.383595 2.429300 19 H 5.897604 5.371583 4.383595 1.750046 2.429300 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.359406 2.724968 0.000000 19 H 3.359406 2.724968 4.216423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247949 0.6783044 0.6023917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941280701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223739689 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035304 -0.000010977 0.000167451 2 6 0.000035305 0.000010967 0.000167439 3 6 0.000023246 -0.000019810 -0.000044907 4 6 0.000003652 0.000008812 -0.000271432 5 6 0.000003652 -0.000008792 -0.000271455 6 6 0.000023248 0.000019813 -0.000044907 7 6 0.000027655 -0.000019159 0.000343893 8 6 0.000027656 0.000019136 0.000343893 9 1 0.000001794 -0.000001771 -0.000003952 10 1 -0.000010179 -0.000003286 -0.000037968 11 1 -0.000010178 0.000003288 -0.000037976 12 1 0.000001795 0.000001771 -0.000003957 13 1 0.000007993 -0.000007267 0.000063188 14 1 0.000007994 0.000007254 0.000063190 15 16 -0.000089473 -0.000000009 0.000049896 16 8 0.000439450 0.000000008 -0.000310434 17 8 -0.000542130 0.000000022 -0.000225386 18 1 0.000006608 0.000034869 0.000026717 19 1 0.000006608 -0.000034869 0.000026707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542130 RMS 0.000139614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032099538 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29540 # 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 0.739366 -0.709781 -0.135772 2 6 0 0.739379 0.709777 -0.135720 3 6 0 1.943616 1.409210 -0.167167 4 6 0 3.152030 0.697819 -0.194181 5 6 0 3.152017 -0.697865 -0.194232 6 6 0 1.943589 -1.409234 -0.167269 7 6 0 -0.606992 -1.347379 -0.078708 8 6 0 -0.606967 1.347396 -0.078610 9 1 0 1.949155 2.497606 -0.166725 10 1 0 4.095392 1.242411 -0.213515 11 1 0 4.095368 -1.242473 -0.213606 12 1 0 1.949108 -2.497631 -0.166906 13 1 0 -0.824648 -1.924676 -1.001273 14 1 0 -0.824612 1.924764 -1.001134 15 16 0 -1.745250 0.000011 0.160237 16 8 0 -2.723445 0.000058 -0.905555 17 8 0 -2.205924 -0.000034 1.531003 18 1 0 -0.669677 -2.101318 0.732989 19 1 0 -0.669637 2.101278 0.733141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 H 2.161296 3.183662 4.412914 4.831444 4.239133 14 H 3.183662 2.161296 2.936730 4.239133 4.831444 15 S 2.600912 2.600912 3.962419 4.959426 4.959426 16 O 3.617665 3.617665 4.930759 5.959374 5.959374 17 O 3.457832 3.457832 4.699832 5.671942 5.671942 18 H 2.162527 3.262261 4.468040 4.827034 4.175496 19 H 3.262261 2.162527 2.849316 4.175496 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694776 0.000000 9 H 3.906844 4.617960 2.804373 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804373 4.617960 4.995237 4.312379 13 H 2.936730 1.109852 3.406633 5.286496 5.904049 14 H 4.412914 3.406633 1.109852 2.952655 5.029153 15 S 3.962419 1.779940 1.779940 4.471412 5.983005 16 O 4.930759 2.641711 2.641711 5.349468 6.965551 17 O 4.699833 2.638766 2.638766 5.136649 6.655343 18 H 2.849316 1.109596 3.543481 5.368228 5.897649 19 H 4.468040 3.543481 1.109596 2.797304 4.933489 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029153 2.952655 0.000000 14 H 5.904049 5.286495 3.849440 0.000000 15 S 5.983005 4.471412 2.429204 2.429204 0.000000 16 O 6.965550 5.349468 2.705401 2.705401 1.446644 17 O 6.655343 5.136650 3.467648 3.467648 1.446105 18 H 4.933489 2.797304 1.750109 4.386402 2.429092 19 H 5.897650 5.368228 4.386402 1.750109 2.429092 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.364309 2.722549 0.000000 19 H 3.364309 2.722549 4.202596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252319 0.6778967 0.6019960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704718271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293260867 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032520 -0.000011200 0.000152083 2 6 0.000032520 0.000011186 0.000152093 3 6 0.000019324 -0.000019547 -0.000040997 4 6 -0.000001357 0.000008731 -0.000246715 5 6 -0.000001357 -0.000008714 -0.000246697 6 6 0.000019322 0.000019550 -0.000040994 7 6 0.000024004 -0.000017240 0.000313901 8 6 0.000024004 0.000017214 0.000313903 9 1 0.000001482 -0.000001751 -0.000003602 10 1 -0.000010637 -0.000003273 -0.000034428 11 1 -0.000010638 0.000003276 -0.000034421 12 1 0.000001481 0.000001751 -0.000003597 13 1 0.000007642 -0.000004879 0.000059869 14 1 0.000007642 0.000004882 0.000059869 15 16 -0.000081334 0.000000009 0.000045629 16 8 0.000410611 0.000000003 -0.000272843 17 8 -0.000487277 0.000000003 -0.000217625 18 1 0.000006026 0.000033746 0.000022284 19 1 0.000006025 -0.000033749 0.000022288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487277 RMS 0.000127325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035381717 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53971 # 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 0.740172 -0.709748 -0.129707 2 6 0 0.740185 0.709744 -0.129655 3 6 0 1.944256 1.409165 -0.168802 4 6 0 3.152459 0.697829 -0.203992 5 6 0 3.152446 -0.697874 -0.204043 6 6 0 1.944229 -1.409190 -0.168904 7 6 0 -0.605662 -1.347754 -0.066234 8 6 0 -0.605636 1.347770 -0.066136 9 1 0 1.949763 2.497565 -0.168448 10 1 0 4.095662 1.242421 -0.229876 11 1 0 4.095639 -1.242481 -0.229965 12 1 0 1.949716 -2.497590 -0.168628 13 1 0 -0.823092 -1.933822 -0.983347 14 1 0 -0.823055 1.933909 -0.983207 15 16 0 -1.745804 0.000011 0.160788 16 8 0 -2.712623 0.000059 -0.915341 17 8 0 -2.221073 -0.000034 1.526611 18 1 0 -0.667158 -2.094272 0.752460 19 1 0 -0.667118 2.094230 0.752612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756754 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187642 4.415570 4.830940 4.235538 14 H 3.187642 2.161215 2.931999 4.235538 4.830940 15 S 2.601580 2.601581 3.963696 4.961149 4.961149 16 O 3.611487 3.611487 4.922339 5.949125 5.949125 17 O 3.466417 3.466417 4.712773 5.688307 5.688307 18 H 2.162337 3.259025 4.465678 4.827018 4.177822 19 H 3.259025 2.162337 2.852646 4.177822 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695524 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.931999 1.109887 3.414295 5.290555 5.903421 14 H 4.415570 3.414295 1.109887 2.944496 5.023888 15 S 3.963696 1.779869 1.779869 4.472515 5.984892 16 O 4.922339 2.641377 2.641377 5.341651 6.954573 17 O 4.712773 2.638760 2.638760 5.148504 6.673086 18 H 2.852646 1.109653 3.538579 5.364822 5.897708 19 H 4.465678 3.538579 1.109653 2.803408 4.937098 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023888 2.944497 0.000000 14 H 5.903421 5.290555 3.867730 0.000000 15 S 5.984892 4.472515 2.429023 2.429023 0.000000 16 O 6.954573 5.341651 2.704598 2.704598 1.446649 17 O 6.673086 5.148504 3.463203 3.463203 1.446150 18 H 4.937098 2.803408 1.750168 4.388973 2.428904 19 H 5.897708 5.364822 4.388973 1.750168 2.428904 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 3.369230 2.720256 0.000000 19 H 3.369230 2.720256 4.188502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256271 0.6775254 0.6016355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489177683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356320364 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029878 -0.000011410 0.000137002 2 6 0.000029878 0.000011401 0.000136997 3 6 0.000015773 -0.000019306 -0.000037084 4 6 -0.000005703 0.000008648 -0.000222328 5 6 -0.000005703 -0.000008631 -0.000222347 6 6 0.000015775 0.000019309 -0.000037085 7 6 0.000020448 -0.000015477 0.000284110 8 6 0.000020449 0.000015458 0.000284111 9 1 0.000001201 -0.000001732 -0.000003253 10 1 -0.000011027 -0.000003260 -0.000030936 11 1 -0.000011025 0.000003262 -0.000030941 12 1 0.000001202 0.000001732 -0.000003257 13 1 0.000007303 -0.000002553 0.000056512 14 1 0.000007304 0.000002540 0.000056512 15 16 -0.000073928 -0.000000013 0.000041443 16 8 0.000380923 0.000000008 -0.000236404 17 8 -0.000433654 0.000000023 -0.000208885 18 1 0.000005454 0.000032567 0.000017920 19 1 0.000005453 -0.000032566 0.000017911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433654 RMS 0.000115228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039271507 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78402 # 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 0.740955 -0.709719 -0.123652 2 6 0 0.740969 0.709714 -0.123600 3 6 0 1.944819 1.409125 -0.170439 4 6 0 3.152756 0.697838 -0.213789 5 6 0 3.152743 -0.697882 -0.213840 6 6 0 1.944792 -1.409150 -0.170541 7 6 0 -0.604343 -1.348094 -0.053736 8 6 0 -0.604317 1.348109 -0.053638 9 1 0 1.950295 2.497528 -0.170171 10 1 0 4.095757 1.242430 -0.246207 11 1 0 4.095733 -1.242489 -0.246297 12 1 0 1.950248 -2.497552 -0.170353 13 1 0 -0.821560 -1.942904 -0.965290 14 1 0 -0.821523 1.942989 -0.965150 15 16 0 -1.746299 0.000011 0.161335 16 8 0 -2.701625 0.000059 -0.925013 17 8 0 -2.236114 -0.000034 1.522057 18 1 0 -0.664655 -2.087094 0.771909 19 1 0 -0.664616 2.087051 0.772060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.161147 3.191601 4.418229 4.830472 4.232002 14 H 3.191601 2.161147 2.927324 4.232002 4.830472 15 S 2.602186 2.602186 3.964850 4.962703 4.962703 16 O 3.605180 3.605180 4.913684 5.938561 5.938561 17 O 3.474903 3.474903 4.725513 5.704394 5.704394 18 H 2.162159 3.255741 4.463286 4.827015 4.180207 19 H 3.255741 2.162159 2.856052 4.180207 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696203 0.000000 9 H 3.906682 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 H 2.927324 1.109917 3.421852 5.294604 5.902833 14 H 4.418228 3.421852 1.109917 2.936407 5.018696 15 S 3.964850 1.779805 1.779805 4.473511 5.986595 16 O 4.913684 2.641067 2.641067 5.333620 6.943246 17 O 4.725513 2.638762 2.638762 5.160182 6.690520 18 H 2.856052 1.109706 3.533523 5.361365 5.897780 19 H 4.463286 3.533524 1.109706 2.809635 4.940789 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018696 2.936407 0.000000 14 H 5.902833 5.294604 3.885893 0.000000 15 S 5.986595 4.473511 2.428857 2.428857 0.000000 16 O 6.943245 5.333620 2.703955 2.703955 1.446651 17 O 6.690521 5.160182 3.458700 3.458700 1.446195 18 H 4.940789 2.809636 1.750221 4.391304 2.428736 19 H 5.897780 5.361366 4.391304 1.750221 2.428736 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.374166 2.718092 0.000000 19 H 3.374166 2.718092 4.174144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259815 0.6771905 0.6013103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294627962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412996070 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027370 -0.000011614 0.000122147 2 6 0.000027369 0.000011602 0.000122150 3 6 0.000012608 -0.000019091 -0.000033186 4 6 -0.000009406 0.000008571 -0.000198326 5 6 -0.000009406 -0.000008558 -0.000198309 6 6 0.000012606 0.000019094 -0.000033185 7 6 0.000016985 -0.000013872 0.000254509 8 6 0.000016985 0.000013853 0.000254508 9 1 0.000000953 -0.000001714 -0.000002905 10 1 -0.000011344 -0.000003250 -0.000027508 11 1 -0.000011345 0.000003252 -0.000027504 12 1 0.000000952 0.000001715 -0.000002901 13 1 0.000006979 -0.000000255 0.000053118 14 1 0.000006978 0.000000259 0.000053118 15 16 -0.000067293 0.000000010 0.000037326 16 8 0.000350437 0.000000001 -0.000201022 17 8 -0.000381203 0.000000000 -0.000199228 18 1 0.000004887 0.000031326 0.000013597 19 1 0.000004887 -0.000031329 0.000013602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381203 RMS 0.000103316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043983716 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02834 # 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 0.741717 -0.709692 -0.117605 2 6 0 0.741730 0.709687 -0.117554 3 6 0 1.945305 1.409090 -0.172077 4 6 0 3.152921 0.697846 -0.223573 5 6 0 3.152908 -0.697890 -0.223624 6 6 0 1.945279 -1.409114 -0.172179 7 6 0 -0.603036 -1.348398 -0.041217 8 6 0 -0.603010 1.348413 -0.041119 9 1 0 1.950753 2.497495 -0.171896 10 1 0 4.095675 1.242438 -0.262512 11 1 0 4.095651 -1.242496 -0.262602 12 1 0 1.950706 -2.497519 -0.172076 13 1 0 -0.820053 -1.951917 -0.947109 14 1 0 -0.820016 1.952002 -0.946967 15 16 0 -1.746736 0.000011 0.161878 16 8 0 -2.690451 0.000059 -0.934568 17 8 0 -2.251046 -0.000034 1.517341 18 1 0 -0.662170 -2.079786 0.791328 19 1 0 -0.662131 2.079741 0.791479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195538 4.420888 4.830039 4.228526 14 H 3.195538 2.161093 2.922706 4.228527 4.830039 15 S 2.602726 2.602726 3.965879 4.964090 4.964090 16 O 3.598743 3.598743 4.904793 5.927683 5.927683 17 O 3.483288 3.483288 4.738051 5.720200 5.720200 18 H 2.161994 3.252409 4.460867 4.827027 4.182653 19 H 3.252408 2.161994 2.859534 4.182653 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696811 0.000000 9 H 3.906612 4.618421 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618421 4.995013 4.312348 13 H 2.922706 1.109942 3.429301 5.298640 5.902284 14 H 4.420888 3.429301 1.109942 2.928389 5.013579 15 S 3.965879 1.779748 1.779748 4.474400 5.988113 16 O 4.904793 2.640780 2.640780 5.325376 6.931571 17 O 4.738051 2.638774 2.638774 5.171681 6.707644 18 H 2.859534 1.109755 3.528316 5.357860 5.897868 19 H 4.460866 3.528316 1.109755 2.815986 4.944562 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013579 2.928389 0.000000 14 H 5.902284 5.298641 3.903919 0.000000 15 S 5.988113 4.474400 2.428706 2.428706 0.000000 16 O 6.931571 5.325377 2.703472 2.703472 1.446649 17 O 6.707643 5.171681 3.454143 3.454143 1.446239 18 H 4.944562 2.815985 1.750269 4.393392 2.428589 19 H 5.897867 5.357860 4.393392 1.750269 2.428589 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.379112 2.716062 0.000000 19 H 3.379112 2.716062 4.159527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262956 0.6768918 0.6010203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121053339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463358621 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024993 -0.000011786 0.000107521 2 6 0.000024995 0.000011780 0.000107523 3 6 0.000009820 -0.000018896 -0.000029305 4 6 -0.000012482 0.000008499 -0.000174604 5 6 -0.000012482 -0.000008485 -0.000174619 6 6 0.000009823 0.000018898 -0.000029307 7 6 0.000013606 -0.000012421 0.000225071 8 6 0.000013607 0.000012405 0.000225077 9 1 0.000000734 -0.000001699 -0.000002556 10 1 -0.000011598 -0.000003240 -0.000024119 11 1 -0.000011596 0.000003242 -0.000024121 12 1 0.000000735 0.000001699 -0.000002560 13 1 0.000006664 0.000001980 0.000049686 14 1 0.000006666 -0.000001991 0.000049686 15 16 -0.000061434 -0.000000012 0.000033293 16 8 0.000319159 0.000000007 -0.000166667 17 8 -0.000329870 0.000000020 -0.000188673 18 1 0.000004332 0.000030028 0.000009342 19 1 0.000004330 -0.000030027 0.000009333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329870 RMS 0.000091590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049811806 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27265 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742455 -0.709669 -0.111566 2 6 0 0.742468 0.709663 -0.111515 3 6 0 1.945714 1.409058 -0.173714 4 6 0 3.152955 0.697854 -0.233343 5 6 0 3.152942 -0.697896 -0.233394 6 6 0 1.945688 -1.409082 -0.173816 7 6 0 -0.601742 -1.348667 -0.028679 8 6 0 -0.601716 1.348681 -0.028581 9 1 0 1.951137 2.497465 -0.173617 10 1 0 4.095417 1.242445 -0.278791 11 1 0 4.095393 -1.242502 -0.278882 12 1 0 1.951089 -2.497489 -0.173799 13 1 0 -0.818570 -1.960857 -0.928805 14 1 0 -0.818533 1.960940 -0.928663 15 16 0 -1.747114 0.000011 0.162417 16 8 0 -2.679104 0.000059 -0.944006 17 8 0 -2.265866 -0.000033 1.512464 18 1 0 -0.659706 -2.072350 0.810713 19 1 0 -0.659667 2.072304 0.810862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199450 4.423546 4.829640 4.225112 14 H 3.199450 2.161053 2.918147 4.225112 4.829640 15 S 2.603203 2.603203 3.966784 4.965308 4.965308 16 O 3.592178 3.592178 4.895669 5.916492 5.916492 17 O 3.491569 3.491569 4.750383 5.735723 5.735723 18 H 2.161840 3.249029 4.458420 4.827056 4.185160 19 H 3.249030 2.161840 2.863092 4.185160 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697348 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994954 4.312340 13 H 2.918147 1.109963 3.436636 5.302662 5.901773 14 H 4.423545 3.436636 1.109963 2.920449 5.008539 15 S 3.966784 1.779699 1.779699 4.475182 5.989447 16 O 4.895669 2.640516 2.640516 5.316923 6.919550 17 O 4.750384 2.638796 2.638796 5.182999 6.724453 18 H 2.863092 1.109799 3.522957 5.354308 5.897972 19 H 4.458421 3.522957 1.109799 2.822456 4.948417 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008539 2.920448 0.000000 14 H 5.901773 5.302661 3.921797 0.000000 15 S 5.989447 4.475182 2.428572 2.428572 0.000000 16 O 6.919550 5.316923 2.703149 2.703149 1.446644 17 O 6.724453 5.182999 3.449535 3.449535 1.446282 18 H 4.948417 2.822456 1.750311 4.395234 2.428461 19 H 5.897972 5.354308 4.395234 1.750311 2.428461 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.384064 2.714167 0.000000 19 H 3.384064 2.714167 4.144654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265703 0.6766293 0.6007654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968471755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507471314 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022759 -0.000011967 0.000093100 2 6 0.000022757 0.000011958 0.000093099 3 6 0.000007393 -0.000018724 -0.000025450 4 6 -0.000014930 0.000008421 -0.000151199 5 6 -0.000014930 -0.000008411 -0.000151187 6 6 0.000007391 0.000018727 -0.000025441 7 6 0.000010322 -0.000011151 0.000195783 8 6 0.000010322 0.000011136 0.000195781 9 1 0.000000546 -0.000001686 -0.000002225 10 1 -0.000011784 -0.000003232 -0.000020774 11 1 -0.000011786 0.000003234 -0.000020772 12 1 0.000000544 0.000001686 -0.000002223 13 1 0.000006357 0.000004182 0.000046214 14 1 0.000006356 -0.000004179 0.000046214 15 16 -0.000056256 0.000000012 0.000029249 16 8 0.000287037 -0.000000001 -0.000133349 17 8 -0.000279668 -0.000000002 -0.000177084 18 1 0.000003785 0.000028669 0.000005130 19 1 0.000003786 -0.000028671 0.000005135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287037 RMS 0.000080049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057209268 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51696 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743171 -0.709649 -0.105533 2 6 0 0.743184 0.709642 -0.105482 3 6 0 1.946046 1.409031 -0.175351 4 6 0 3.152858 0.697860 -0.243100 5 6 0 3.152845 -0.697902 -0.243150 6 6 0 1.946020 -1.409055 -0.175453 7 6 0 -0.600460 -1.348900 -0.016124 8 6 0 -0.600435 1.348912 -0.016026 9 1 0 1.951445 2.497440 -0.175339 10 1 0 4.094983 1.242451 -0.295047 11 1 0 4.094960 -1.242507 -0.295136 12 1 0 1.951398 -2.497464 -0.175519 13 1 0 -0.817109 -1.969719 -0.910384 14 1 0 -0.817072 1.969801 -0.910241 15 16 0 -1.747433 0.000011 0.162951 16 8 0 -2.667586 0.000060 -0.953325 17 8 0 -2.280571 -0.000033 1.507426 18 1 0 -0.657262 -2.064789 0.830056 19 1 0 -0.657223 2.064741 0.830206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203336 4.426200 4.829274 4.221759 14 H 3.203336 2.161026 2.913648 4.221759 4.829274 15 S 2.603614 2.603614 3.967566 4.966359 4.966359 16 O 3.585485 3.585485 4.886312 5.904991 5.904991 17 O 3.499744 3.499744 4.762509 5.750961 5.750961 18 H 2.161700 3.245605 4.455949 4.827102 4.187729 19 H 3.245605 2.161700 2.866725 4.187728 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697812 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.913648 1.109980 3.443855 5.306665 5.901299 14 H 4.426201 3.443856 1.109980 2.912588 5.003577 15 S 3.967565 1.779656 1.779656 4.475857 5.990597 16 O 4.886312 2.640274 2.640274 5.308260 6.907186 17 O 4.762509 2.638829 2.638829 5.194134 6.740947 18 H 2.866725 1.109840 3.517448 5.350711 5.898096 19 H 4.455949 3.517448 1.109840 2.829045 4.952355 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003577 2.912588 0.000000 14 H 5.901299 5.306665 3.939520 0.000000 15 S 5.990597 4.475856 2.428454 2.428454 0.000000 16 O 6.907186 5.308260 2.702988 2.702988 1.446635 17 O 6.740947 5.194134 3.444879 3.444879 1.446323 18 H 4.952355 2.829045 1.750348 4.396827 2.428353 19 H 5.898096 5.350710 4.396827 1.750348 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.389019 2.712412 0.000000 19 H 3.389019 2.712412 4.129531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268061 0.6764030 0.6005457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836820109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545389893 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020636 -0.000012094 0.000078833 2 6 0.000020637 0.000012091 0.000078837 3 6 0.000005353 -0.000018576 -0.000021597 4 6 -0.000016786 0.000008374 -0.000128024 5 6 -0.000016787 -0.000008363 -0.000128037 6 6 0.000005357 0.000018577 -0.000021607 7 6 0.000007106 -0.000010027 0.000166627 8 6 0.000007107 0.000010016 0.000166628 9 1 0.000000384 -0.000001674 -0.000001885 10 1 -0.000011908 -0.000003224 -0.000017468 11 1 -0.000011906 0.000003225 -0.000017469 12 1 0.000000386 0.000001674 -0.000001887 13 1 0.000006062 0.000006321 0.000042701 14 1 0.000006063 -0.000006332 0.000042700 15 16 -0.000051861 -0.000000013 0.000025364 16 8 0.000254121 0.000000005 -0.000100977 17 8 -0.000230458 0.000000019 -0.000164697 18 1 0.000003249 0.000027258 0.000000983 19 1 0.000003247 -0.000027256 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254121 RMS 0.000068717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066963897 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76127 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697429 -0.732686 -0.667298 2 6 0 0.697456 0.732754 -0.667253 3 6 0 1.846420 1.414250 -0.077493 4 6 0 2.895986 0.725129 0.426648 5 6 0 2.895954 -0.725226 0.426604 6 6 0 1.846357 -1.414269 -0.077580 7 6 0 -0.429362 -1.421812 -1.023607 8 6 0 -0.429289 1.421957 -1.023524 9 1 0 1.828427 2.504129 -0.077769 10 1 0 3.763593 1.231339 0.848741 11 1 0 3.763538 -1.231501 0.848668 12 1 0 1.828314 -2.504148 -0.077918 13 1 0 -1.142274 -1.089175 -1.772521 14 1 0 -1.142264 1.089392 -1.772407 15 16 0 -1.775452 -0.000021 0.359263 16 8 0 -3.084191 0.000007 -0.202236 17 8 0 -1.377182 -0.000048 1.724204 18 1 0 -0.543903 -2.475822 -0.798444 19 1 0 -0.543795 2.475951 -0.798277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465440 0.000000 3 C 2.505471 1.460264 0.000000 4 C 2.855800 2.455648 1.353009 0.000000 5 C 2.455644 2.855805 2.435773 1.450355 0.000000 6 C 1.460260 2.505473 2.828519 2.435773 1.353010 7 C 1.368030 2.457409 3.757334 4.215511 3.694058 8 C 2.457413 1.368023 2.464526 3.694052 4.215508 9 H 3.479033 2.182740 1.090028 2.135172 3.438421 10 H 3.944253 3.456590 2.137035 1.089565 2.181546 11 H 3.456587 3.944258 3.396044 2.181548 1.089566 12 H 2.182739 3.479036 3.918440 3.438422 2.135172 13 H 2.175572 2.815254 4.251182 4.943237 4.612580 14 H 2.815263 2.175575 3.451159 4.612590 4.943247 15 S 2.775926 2.775963 3.912656 4.727866 4.727842 16 O 3.879919 3.879951 5.130943 6.056717 6.056694 17 O 3.249623 3.249644 3.954486 4.524322 4.524305 18 H 2.143974 3.442839 4.622344 4.855900 4.049437 19 H 3.442840 2.143970 2.712907 4.049433 4.855898 6 7 8 9 10 6 C 0.000000 7 C 2.464532 0.000000 8 C 3.757334 2.843769 0.000000 9 H 3.918439 4.626578 2.676346 0.000000 10 H 3.396043 5.303373 4.595865 2.494651 0.000000 11 H 2.137036 4.595872 5.303371 4.307885 2.462840 12 H 1.090029 2.676356 4.626581 5.008277 4.307884 13 H 3.451149 1.086169 2.715720 4.960755 6.026884 14 H 4.251189 2.715709 1.086167 3.701119 5.563991 15 S 3.912599 2.397035 2.397139 4.410182 5.695336 16 O 5.130889 3.121592 3.121692 5.515427 7.036539 17 O 3.954447 3.235775 3.235832 4.449038 5.358200 18 H 2.712910 1.083862 3.905955 5.563023 5.916990 19 H 4.622342 3.905947 1.083859 2.479387 4.776538 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.563981 3.701111 0.000000 14 H 6.026895 4.960762 2.178567 0.000000 15 S 5.695302 4.410092 2.476222 2.476240 0.000000 16 O 7.036505 5.515338 2.724547 2.724569 1.424107 17 O 5.358175 4.448973 3.669941 3.669926 1.421859 18 H 4.776542 2.479389 1.797127 3.743981 2.997764 19 H 5.916988 5.563022 3.743990 1.797120 2.997885 16 17 18 19 16 O 0.000000 17 O 2.573918 0.000000 18 H 3.596979 3.631468 0.000000 19 H 3.597107 3.631531 4.951773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899316 0.6992590 0.6531829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4187489812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= -0.014232 0.000002 -0.026969 Rot= 0.999997 0.000003 0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376901189020E-02 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.64D-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 0.000161346 -0.000132823 -0.000144403 2 6 0.000166288 0.000131918 -0.000143126 3 6 -0.000013345 0.000135022 0.000077497 4 6 0.000061144 -0.000028354 0.000116709 5 6 0.000061609 0.000028232 0.000117079 6 6 -0.000012956 -0.000135791 0.000078167 7 6 0.001475840 -0.001538402 -0.002359356 8 6 0.001469418 0.001537412 -0.002356782 9 1 0.000014159 0.000010709 0.000025007 10 1 0.000000787 -0.000009220 0.000013777 11 1 0.000000465 0.000009459 0.000013547 12 1 0.000014200 -0.000010359 0.000024837 13 1 0.000086450 -0.000108897 0.000233430 14 1 0.000087305 0.000108723 0.000232452 15 16 -0.003906134 0.000002155 0.004244201 16 8 -0.000432882 -0.000000231 -0.000401182 17 8 0.000247344 -0.000000715 0.000983981 18 1 0.000259082 -0.000146098 -0.000377600 19 1 0.000259881 0.000147261 -0.000378234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244201 RMS 0.000988230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004481 at pt 19 Maximum DWI gradient std dev = 0.055362194 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696117 -0.734839 -0.668878 2 6 0 0.696146 0.734906 -0.668830 3 6 0 1.847418 1.414790 -0.076469 4 6 0 2.895805 0.725909 0.427100 5 6 0 2.895773 -0.726006 0.427057 6 6 0 1.847355 -1.414810 -0.076555 7 6 0 -0.417863 -1.430106 -1.036650 8 6 0 -0.417802 1.430243 -1.036555 9 1 0 1.829286 2.504764 -0.076356 10 1 0 3.763827 1.230992 0.849724 11 1 0 3.763772 -1.231153 0.849650 12 1 0 1.829175 -2.504783 -0.076507 13 1 0 -1.147636 -1.088560 -1.764351 14 1 0 -1.147614 1.088767 -1.764247 15 16 0 -1.783953 -0.000015 0.368529 16 8 0 -3.086219 0.000006 -0.203938 17 8 0 -1.376206 -0.000051 1.728685 18 1 0 -0.527421 -2.486608 -0.821578 19 1 0 -0.527315 2.486737 -0.821417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469746 0.000000 3 C 2.509451 1.462382 0.000000 4 C 2.858948 2.457569 1.351760 0.000000 5 C 2.457568 2.858950 2.436307 1.451915 0.000000 6 C 1.462380 2.509453 2.829599 2.436307 1.351760 7 C 1.363672 2.462435 3.761233 4.215609 3.690309 8 C 2.462435 1.363670 2.460330 3.690308 4.215608 9 H 3.482842 2.183444 1.090125 2.134305 3.439287 10 H 3.947339 3.458724 2.136408 1.089578 2.182202 11 H 3.458723 3.947341 3.395751 2.182202 1.089578 12 H 2.183443 3.482842 3.919615 3.439287 2.134305 13 H 2.173615 2.815089 4.252769 4.944105 4.613336 14 H 2.815087 2.173615 3.453273 4.613340 4.944107 15 S 2.786921 2.786954 3.922569 4.736089 4.736067 16 O 3.881009 3.881042 5.134066 6.058858 6.058835 17 O 3.253113 3.253135 3.956275 4.524514 4.524495 18 H 2.142208 3.449435 4.627737 4.857771 4.046859 19 H 3.449435 2.142206 2.709866 4.046858 4.857771 6 7 8 9 10 6 C 0.000000 7 C 2.460331 0.000000 8 C 3.761232 2.860349 0.000000 9 H 3.919615 4.631959 2.669454 0.000000 10 H 3.395751 5.303430 4.591707 2.494507 0.000000 11 H 2.136408 4.591708 5.303430 4.307760 2.462145 12 H 1.090125 2.669454 4.631958 5.009547 4.307760 13 H 3.453268 1.085712 2.721527 4.962194 6.027949 14 H 4.252768 2.721517 1.085710 3.703506 5.565547 15 S 3.922518 2.426085 2.426163 4.418975 5.703051 16 O 5.134012 3.139865 3.139948 5.518358 7.039080 17 O 3.956233 3.257384 3.257427 4.450557 5.357983 18 H 2.709866 1.083723 3.924278 5.569849 5.918497 19 H 4.627736 3.924278 1.083723 2.471641 4.773207 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565542 3.703499 0.000000 14 H 6.027951 4.962191 2.177327 0.000000 15 S 5.703020 4.418893 2.477702 2.477722 0.000000 16 O 7.039047 5.518270 2.716241 2.716275 1.422538 17 O 5.357956 4.450491 3.665841 3.665835 1.419958 18 H 4.773207 2.471640 1.796671 3.749210 3.029583 19 H 5.918496 5.569848 3.749222 1.796668 3.029694 16 17 18 19 16 O 0.000000 17 O 2.580538 0.000000 18 H 3.621074 3.661590 0.000000 19 H 3.621201 3.661659 4.973345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745346 0.6972287 0.6517020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1106359016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318220819048E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.12D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.93D-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 -0.000052851 -0.000358186 -0.000337270 2 6 -0.000053053 0.000357963 -0.000337053 3 6 0.000141586 0.000160063 0.000195417 4 6 0.000024261 0.000083965 0.000163948 5 6 0.000024323 -0.000083896 0.000164024 6 6 0.000141734 -0.000160136 0.000195485 7 6 0.002754870 -0.002283306 -0.003674902 8 6 0.002754206 0.002282736 -0.003673539 9 1 0.000020857 0.000013885 0.000035782 10 1 0.000002411 -0.000010708 0.000024764 11 1 0.000002414 0.000010723 0.000024780 12 1 0.000020878 -0.000013896 0.000035804 13 1 0.000011342 -0.000081991 0.000244883 14 1 0.000011138 0.000081823 0.000244755 15 16 -0.006244860 0.000001689 0.006824000 16 8 -0.000712405 -0.000000076 -0.000607986 17 8 0.000337499 -0.000000486 0.001651410 18 1 0.000407889 -0.000217155 -0.000587219 19 1 0.000407761 0.000216988 -0.000587084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824000 RMS 0.001588688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030264812 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695151 -0.736658 -0.670379 2 6 0 0.695180 0.736725 -0.670331 3 6 0 1.848338 1.415237 -0.075583 4 6 0 2.895704 0.726536 0.427636 5 6 0 2.895672 -0.726633 0.427592 6 6 0 1.848276 -1.415257 -0.075669 7 6 0 -0.406707 -1.438014 -1.049861 8 6 0 -0.406649 1.438149 -1.049763 9 1 0 1.830087 2.505288 -0.074900 10 1 0 3.763963 1.230677 0.850908 11 1 0 3.763908 -1.230837 0.850835 12 1 0 1.829976 -2.505308 -0.075050 13 1 0 -1.151691 -1.088846 -1.757679 14 1 0 -1.151669 1.089051 -1.757575 15 16 0 -1.792529 -0.000013 0.377938 16 8 0 -3.088239 0.000006 -0.205573 17 8 0 -1.375363 -0.000052 1.733372 18 1 0 -0.509996 -2.497244 -0.846129 19 1 0 -0.509894 2.497370 -0.845964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473383 0.000000 3 C 2.512822 1.464199 0.000000 4 C 2.861644 2.459256 1.350745 0.000000 5 C 2.459255 2.861646 2.436739 1.453169 0.000000 6 C 1.464197 2.512823 2.830494 2.436739 1.350745 7 C 1.360146 2.467324 3.765034 4.215945 3.687091 8 C 2.467323 1.360144 2.456526 3.687090 4.215944 9 H 3.486100 2.184118 1.090205 2.133551 3.439954 10 H 3.949978 3.460576 2.135899 1.089583 2.182702 11 H 3.460574 3.949980 3.395492 2.182702 1.089583 12 H 2.184117 3.486101 3.920588 3.439954 2.133551 13 H 2.171884 2.815309 4.254415 4.944959 4.613865 14 H 2.815307 2.171885 3.454785 4.613869 4.944961 15 S 2.798244 2.798276 3.932496 4.744457 4.744436 16 O 3.882365 3.882397 5.137078 6.061053 6.061030 17 O 3.256936 3.256958 3.958233 4.524918 4.524899 18 H 2.140778 3.455706 4.632816 4.859427 4.044256 19 H 3.455706 2.140776 2.706614 4.044256 4.859426 6 7 8 9 10 6 C 0.000000 7 C 2.456525 0.000000 8 C 3.765033 2.876163 0.000000 9 H 3.920588 4.637179 2.663106 0.000000 10 H 3.395492 5.303708 4.587984 2.494320 0.000000 11 H 2.135899 4.587984 5.303707 4.307585 2.461514 12 H 1.090205 2.663104 4.637177 5.010597 4.307584 13 H 3.454780 1.085323 2.727991 4.963924 6.028977 14 H 4.254414 2.727982 1.085321 3.705131 5.566658 15 S 3.932447 2.454986 2.455056 4.427747 5.710771 16 O 5.137025 3.157742 3.157821 5.521181 7.041546 17 O 3.958191 3.279087 3.279126 4.452132 5.357807 18 H 2.706613 1.083579 3.942013 5.576389 5.919802 19 H 4.632814 3.942013 1.083578 2.463760 4.769668 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 5.566652 3.705124 0.000000 14 H 6.028979 4.963922 2.177897 0.000000 15 S 5.710741 4.427668 2.481348 2.481365 0.000000 16 O 7.041512 5.521093 2.710138 2.710171 1.421038 17 O 5.357780 4.452066 3.663733 3.663726 1.418178 18 H 4.769668 2.463757 1.796184 3.755527 3.062579 19 H 5.919801 5.576387 3.755539 1.796183 3.062680 16 17 18 19 16 O 0.000000 17 O 2.587171 0.000000 18 H 3.646080 3.693054 0.000000 19 H 3.646202 3.693119 4.994614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593105 0.6951199 0.6502302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7986497152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238180002958E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080877 -0.000411772 -0.000429522 2 6 -0.000080995 0.000411537 -0.000429305 3 6 0.000208487 0.000147259 0.000221018 4 6 0.000027871 0.000103876 0.000216458 5 6 0.000027931 -0.000103797 0.000216543 6 6 0.000208658 -0.000147349 0.000221104 7 6 0.003402217 -0.002601346 -0.004499861 8 6 0.003401434 0.002600829 -0.004498650 9 1 0.000022969 0.000012949 0.000043056 10 1 0.000000788 -0.000010501 0.000036446 11 1 0.000000793 0.000010519 0.000036465 12 1 0.000022993 -0.000012959 0.000043074 13 1 0.000007648 -0.000089817 0.000217963 14 1 0.000007639 0.000089762 0.000217971 15 16 -0.007666924 0.000001290 0.008435822 16 8 -0.000876340 -0.000000030 -0.000697777 17 8 0.000336568 -0.000000418 0.002127689 18 1 0.000514614 -0.000252999 -0.000739305 19 1 0.000514525 0.000252966 -0.000739192 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435822 RMS 0.001946379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016389399 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694519 -0.738162 -0.671836 2 6 0 0.694548 0.738227 -0.671787 3 6 0 1.849203 1.415572 -0.074836 4 6 0 2.895681 0.727025 0.428267 5 6 0 2.895650 -0.727122 0.428224 6 6 0 1.849141 -1.415593 -0.074921 7 6 0 -0.395864 -1.445413 -1.063277 8 6 0 -0.395809 1.445547 -1.063176 9 1 0 1.830826 2.505686 -0.073428 10 1 0 3.763995 1.230408 0.852320 11 1 0 3.763940 -1.230568 0.852248 12 1 0 1.830716 -2.505706 -0.073578 13 1 0 -1.154340 -1.089857 -1.752738 14 1 0 -1.154318 1.090061 -1.752633 15 16 0 -1.801170 -0.000012 0.387492 16 8 0 -3.090259 0.000006 -0.207091 17 8 0 -1.374712 -0.000053 1.738307 18 1 0 -0.491797 -2.507510 -0.871974 19 1 0 -0.491696 2.507635 -0.871805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476389 0.000000 3 C 2.515606 1.465734 0.000000 4 C 2.863933 2.460738 1.349936 0.000000 5 C 2.460737 2.863934 2.437059 1.454147 0.000000 6 C 1.465733 2.515607 2.831165 2.437059 1.349936 7 C 1.357338 2.471952 3.768631 4.216451 3.684370 8 C 2.471951 1.357337 2.453119 3.684370 4.216451 9 H 3.488815 2.184736 1.090269 2.132897 3.440428 10 H 3.952214 3.462174 2.135493 1.089580 2.183072 11 H 3.462173 3.952216 3.395256 2.183072 1.089580 12 H 2.184736 3.488816 3.921322 3.440428 2.132897 13 H 2.170327 2.815800 4.256031 4.945757 4.614172 14 H 2.815799 2.170327 3.455734 4.614175 4.945759 15 S 2.809894 2.809924 3.942442 4.752963 4.752942 16 O 3.883996 3.884028 5.140000 6.063309 6.063286 17 O 3.261182 3.261203 3.960443 4.525606 4.525587 18 H 2.139625 3.461545 4.637487 4.860848 4.041669 19 H 3.461545 2.139623 2.703252 4.041669 4.860848 6 7 8 9 10 6 C 0.000000 7 C 2.453118 0.000000 8 C 3.768630 2.890959 0.000000 9 H 3.921322 4.642104 2.657329 0.000000 10 H 3.395255 5.304145 4.584689 2.494090 0.000000 11 H 2.135493 4.584689 5.304145 4.307366 2.460976 12 H 1.090269 2.657327 4.642102 5.011391 4.307365 13 H 3.455730 1.084924 2.734801 4.965806 6.029923 14 H 4.256030 2.734793 1.084923 3.706050 5.567340 15 S 3.942394 2.483707 2.483771 4.436481 5.718483 16 O 5.139948 3.175225 3.175300 5.523891 7.043936 17 O 3.960401 3.300921 3.300957 4.453828 5.357734 18 H 2.703251 1.083444 3.958842 5.582507 5.920893 19 H 4.637485 3.958842 1.083443 2.455915 4.766007 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 5.567336 3.706045 0.000000 14 H 6.029925 4.965803 2.179919 0.000000 15 S 5.718454 4.436405 2.487315 2.487330 0.000000 16 O 7.043902 5.523804 2.706401 2.706434 1.419605 17 O 5.357706 4.453761 3.663827 3.663821 1.416534 18 H 4.766007 2.455913 1.795674 3.762581 3.096491 19 H 5.920892 5.582504 3.762591 1.795673 3.096585 16 17 18 19 16 O 0.000000 17 O 2.593776 0.000000 18 H 3.671745 3.725647 0.000000 19 H 3.671863 3.725708 5.015145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442989 0.6929246 0.6487750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4839183646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146383619062E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048644 -0.000397017 -0.000487391 2 6 -0.000048754 0.000396803 -0.000487193 3 6 0.000241519 0.000113926 0.000211416 4 6 0.000040130 0.000096542 0.000263939 5 6 0.000040189 -0.000096465 0.000264029 6 6 0.000241686 -0.000114014 0.000211501 7 6 0.003696944 -0.002621498 -0.004948718 8 6 0.003696277 0.002621142 -0.004947590 9 1 0.000022653 0.000010054 0.000046193 10 1 -0.000001732 -0.000009255 0.000046624 11 1 -0.000001728 0.000009273 0.000046644 12 1 0.000022676 -0.000010065 0.000046211 13 1 0.000020952 -0.000096695 0.000166536 14 1 0.000020941 0.000096660 0.000166551 15 16 -0.008398343 0.000000998 0.009316727 16 8 -0.000956430 -0.000000001 -0.000692223 17 8 0.000257347 -0.000000366 0.002440922 18 1 0.000577195 -0.000255177 -0.000832142 19 1 0.000577122 0.000255155 -0.000832034 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316727 RMS 0.002128533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011098886 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694191 -0.739398 -0.673311 2 6 0 0.694219 0.739463 -0.673261 3 6 0 1.850034 1.415801 -0.074205 4 6 0 2.895722 0.727406 0.428999 5 6 0 2.895691 -0.727502 0.428956 6 6 0 1.849973 -1.415822 -0.074290 7 6 0 -0.385271 -1.452227 -1.076902 8 6 0 -0.385217 1.452360 -1.076798 9 1 0 1.831508 2.505962 -0.071967 10 1 0 3.763928 1.230187 0.853962 11 1 0 3.763874 -1.230346 0.853890 12 1 0 1.831400 -2.505983 -0.072116 13 1 0 -1.155727 -1.091308 -1.749468 14 1 0 -1.155705 1.091511 -1.749362 15 16 0 -1.809849 -0.000011 0.397177 16 8 0 -3.092275 0.000006 -0.208448 17 8 0 -1.374316 -0.000054 1.743494 18 1 0 -0.473089 -2.517193 -0.898824 19 1 0 -0.472991 2.517318 -0.898652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478861 0.000000 3 C 2.517892 1.467041 0.000000 4 C 2.865893 2.462060 1.349284 0.000000 5 C 2.462059 2.865894 2.437277 1.454908 0.000000 6 C 1.467040 2.517893 2.831622 2.437277 1.349284 7 C 1.355083 2.476233 3.771945 4.217044 3.682058 8 C 2.476232 1.355082 2.450077 3.682058 4.217043 9 H 3.491056 2.185292 1.090321 2.132318 3.440742 10 H 3.954126 3.463573 2.135167 1.089570 2.183349 11 H 3.463572 3.954128 3.395032 2.183349 1.089570 12 H 2.185291 3.491056 3.921828 3.440741 2.132318 13 H 2.168905 2.816424 4.257545 4.946481 4.614311 14 H 2.816422 2.168905 3.456267 4.614314 4.946483 15 S 2.821853 2.821882 3.952400 4.761571 4.761551 16 O 3.885889 3.885921 5.142850 6.065605 6.065582 17 O 3.265929 3.265950 3.962967 4.526624 4.526605 18 H 2.138680 3.466885 4.641695 4.862039 4.039142 19 H 3.466885 2.138679 2.699906 4.039142 4.862038 6 7 8 9 10 6 C 0.000000 7 C 2.450076 0.000000 8 C 3.771944 2.904587 0.000000 9 H 3.921828 4.646640 2.652100 0.000000 10 H 3.395032 5.304662 4.581769 2.493831 0.000000 11 H 2.135167 4.581768 5.304661 4.307117 2.460533 12 H 1.090321 2.652098 4.646639 5.011945 4.307116 13 H 3.456264 1.084532 2.741608 4.967689 6.030770 14 H 4.257544 2.741600 1.084530 3.706450 5.567704 15 S 3.952354 2.512223 2.512282 4.445164 5.726171 16 O 5.142798 3.192344 3.192417 5.526489 7.046246 17 O 3.962925 3.322897 3.322930 4.455707 5.357827 18 H 2.699905 1.083317 3.974512 5.588108 5.921776 19 H 4.641693 3.974513 1.083317 2.448316 4.762336 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567700 3.706445 0.000000 14 H 6.030772 4.967686 2.182819 0.000000 15 S 5.726143 4.445090 2.495374 2.495387 0.000000 16 O 7.046212 5.526403 2.704797 2.704829 1.418237 17 O 5.357799 4.455640 3.665978 3.665971 1.415012 18 H 4.762335 2.448313 1.795198 3.769897 3.130935 19 H 5.921775 5.588105 3.769906 1.795197 3.131023 16 17 18 19 16 O 0.000000 17 O 2.600280 0.000000 18 H 3.697708 3.758995 0.000000 19 H 3.697822 3.759053 5.034510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295349 0.6906453 0.6473427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1681994112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494891763879E-03 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016945 -0.000350082 -0.000533162 2 6 0.000016844 0.000349877 -0.000532983 3 6 0.000255231 0.000074683 0.000185721 4 6 0.000053382 0.000078877 0.000305959 5 6 0.000053429 -0.000078804 0.000306047 6 6 0.000255378 -0.000074760 0.000185800 7 6 0.003762358 -0.002451958 -0.005136151 8 6 0.003761789 0.002451730 -0.005135140 9 1 0.000021155 0.000006564 0.000046245 10 1 -0.000004502 -0.000007567 0.000055046 11 1 -0.000004498 0.000007582 0.000055067 12 1 0.000021175 -0.000006572 0.000046263 13 1 0.000042368 -0.000097629 0.000107424 14 1 0.000042355 0.000097600 0.000107440 15 16 -0.008638774 0.000000785 0.009674358 16 8 -0.000979707 0.000000008 -0.000618225 17 8 0.000121231 -0.000000332 0.002631513 18 1 0.000601953 -0.000234663 -0.000875666 19 1 0.000601889 0.000234660 -0.000875558 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674358 RMS 0.002189439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587936 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694161 -0.740410 -0.674869 2 6 0 0.694189 0.740475 -0.674819 3 6 0 1.850848 1.415932 -0.073675 4 6 0 2.895813 0.727703 0.429843 5 6 0 2.895782 -0.727799 0.429800 6 6 0 1.850788 -1.415953 -0.073760 7 6 0 -0.374883 -1.458394 -1.090744 8 6 0 -0.374831 1.458526 -1.090637 9 1 0 1.832141 2.506131 -0.070537 10 1 0 3.763766 1.230013 0.855841 11 1 0 3.763713 -1.230172 0.855770 12 1 0 1.832033 -2.506152 -0.070685 13 1 0 -1.155955 -1.092927 -1.747818 14 1 0 -1.155933 1.093130 -1.747712 15 16 0 -1.818545 -0.000010 0.406981 16 8 0 -3.094287 0.000006 -0.209600 17 8 0 -1.374239 -0.000055 1.748942 18 1 0 -0.454150 -2.526112 -0.926406 19 1 0 -0.454054 2.526237 -0.926230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480886 0.000000 3 C 2.519756 1.468154 0.000000 4 C 2.867580 2.463248 1.348756 0.000000 5 C 2.463247 2.867582 2.437407 1.455502 0.000000 6 C 1.468154 2.519757 2.831885 2.437407 1.348756 7 C 1.353258 2.480107 3.774925 4.217660 3.680091 8 C 2.480107 1.353257 2.447381 3.680092 4.217660 9 H 3.492885 2.185780 1.090364 2.131804 3.440926 10 H 3.955770 3.464805 2.134906 1.089556 2.183560 11 H 3.464804 3.955771 3.394817 2.183560 1.089556 12 H 2.185779 3.492886 3.922130 3.440926 2.131804 13 H 2.167583 2.817041 4.258872 4.947092 4.614316 14 H 2.817039 2.167583 3.456492 4.614318 4.947094 15 S 2.834128 2.834156 3.962370 4.770248 4.770228 16 O 3.888062 3.888094 5.145647 6.067926 6.067904 17 O 3.271278 3.271299 3.965872 4.528024 4.528005 18 H 2.137901 3.471681 4.645415 4.863021 4.036740 19 H 3.471681 2.137900 2.696702 4.036740 4.863020 6 7 8 9 10 6 C 0.000000 7 C 2.447380 0.000000 8 C 3.774924 2.916920 0.000000 9 H 3.922130 4.650724 2.647415 0.000000 10 H 3.394817 5.305200 4.579190 2.493558 0.000000 11 H 2.134906 4.579190 5.305199 4.306852 2.460184 12 H 1.090364 2.647413 4.650722 5.012283 4.306852 13 H 3.456489 1.084152 2.748082 4.969427 6.031479 14 H 4.258871 2.748075 1.084151 3.706491 5.567824 15 S 3.962324 2.540516 2.540571 4.453793 5.733815 16 O 5.145596 3.209128 3.209198 5.528987 7.048473 17 O 3.965830 3.345038 3.345069 4.457841 5.358152 18 H 2.696701 1.083196 3.988810 5.593131 5.922474 19 H 4.645413 3.988811 1.083196 2.441168 4.758780 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567821 3.706487 0.000000 14 H 6.031481 4.969425 2.186057 0.000000 15 S 5.733787 4.453721 2.505325 2.505336 0.000000 16 O 7.048440 5.528901 2.705134 2.705166 1.416929 17 O 5.358124 4.457773 3.670061 3.670054 1.413601 18 H 4.758779 2.441165 1.794789 3.777030 3.165547 19 H 5.922473 5.593128 3.777039 1.794788 3.165630 16 17 18 19 16 O 0.000000 17 O 2.606617 0.000000 18 H 3.723628 3.792759 0.000000 19 H 3.723739 3.792814 5.052349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150350 0.6882817 0.6459369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8526028550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479579078728E-03 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099358 -0.000293457 -0.000579371 2 6 0.000099268 0.000293281 -0.000579208 3 6 0.000259133 0.000038554 0.000154452 4 6 0.000063106 0.000059858 0.000342571 5 6 0.000063143 -0.000059795 0.000342654 6 6 0.000259265 -0.000038623 0.000154526 7 6 0.003681944 -0.002169415 -0.005140121 8 6 0.003681454 0.002169279 -0.005139229 9 1 0.000019192 0.000003305 0.000044219 10 1 -0.000007256 -0.000005822 0.000061898 11 1 -0.000007253 0.000005836 0.000061917 12 1 0.000019210 -0.000003313 0.000044235 13 1 0.000065102 -0.000090673 0.000048709 14 1 0.000065091 0.000090655 0.000048726 15 16 -0.008533926 0.000000618 0.009660512 16 8 -0.000966122 0.000000012 -0.000497909 17 8 -0.000053317 -0.000000306 0.002730632 18 1 0.000596334 -0.000200463 -0.000879657 19 1 0.000596275 0.000200469 -0.000879557 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660512 RMS 0.002167655 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= -0.0001845461 Current lowest Hessian eigenvalue = 0.0000547943 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308564 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694441 -0.741235 -0.676579 2 6 0 0.694469 0.741299 -0.676529 3 6 0 1.851664 1.415982 -0.073234 4 6 0 2.895940 0.727934 0.430810 5 6 0 2.895908 -0.728030 0.430768 6 6 0 1.851604 -1.416004 -0.073318 7 6 0 -0.364669 -1.463860 -1.104811 8 6 0 -0.364618 1.463993 -1.104702 9 1 0 1.832732 2.506210 -0.069149 10 1 0 3.763505 1.229881 0.857977 11 1 0 3.763452 -1.230040 0.857906 12 1 0 1.832625 -2.506230 -0.069297 13 1 0 -1.155103 -1.094465 -1.747744 14 1 0 -1.155082 1.094668 -1.747637 15 16 0 -1.827233 -0.000010 0.416893 16 8 0 -3.096300 0.000006 -0.210502 17 8 0 -1.374549 -0.000055 1.754669 18 1 0 -0.435254 -2.534124 -0.954451 19 1 0 -0.435160 2.534249 -0.954272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482534 0.000000 3 C 2.521265 1.469103 0.000000 4 C 2.869036 2.464316 1.348326 0.000000 5 C 2.464315 2.869037 2.437469 1.455964 0.000000 6 C 1.469103 2.521266 2.831986 2.437468 1.348326 7 C 1.351771 2.483531 3.777536 4.218254 3.678425 8 C 2.483530 1.351770 2.445023 3.678426 4.218253 9 H 3.494363 2.186199 1.090399 2.131346 3.441012 10 H 3.957185 3.465892 2.134695 1.089538 2.183723 11 H 3.465891 3.957186 3.394611 2.183723 1.089538 12 H 2.186198 3.494364 3.922261 3.441012 2.131346 13 H 2.166329 2.817525 4.259928 4.947544 4.614205 14 H 2.817524 2.166329 3.456500 4.614207 4.947545 15 S 2.846742 2.846769 3.972347 4.778960 4.778941 16 O 3.890550 3.890581 5.148415 6.070263 6.070240 17 O 3.277352 3.277372 3.969237 4.529861 4.529842 18 H 2.137259 3.475904 4.648643 4.863828 4.034532 19 H 3.475904 2.137258 2.693754 4.034532 4.863827 6 7 8 9 10 6 C 0.000000 7 C 2.445022 0.000000 8 C 3.777535 2.927853 0.000000 9 H 3.922261 4.654312 2.643281 0.000000 10 H 3.394611 5.305714 4.576933 2.493283 0.000000 11 H 2.134695 4.576932 5.305714 4.306584 2.459921 12 H 1.090399 2.643279 4.654311 5.012440 4.306584 13 H 3.456498 1.083791 2.753921 4.970886 6.032004 14 H 4.259927 2.753915 1.083790 3.706320 5.567765 15 S 3.972303 2.568567 2.568618 4.462367 5.741389 16 O 5.148364 3.225600 3.225668 5.531401 7.050614 17 O 3.969195 3.367374 3.367402 4.460306 5.358769 18 H 2.693753 1.083076 4.001562 5.597543 5.923024 19 H 4.648641 4.001564 1.083076 2.434659 4.755461 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567762 3.706317 0.000000 14 H 6.032006 4.970884 2.189134 0.000000 15 S 5.741361 4.462296 2.516992 2.517002 0.000000 16 O 7.050581 5.531316 2.707254 2.707286 1.415681 17 O 5.358740 4.460239 3.675974 3.675967 1.412291 18 H 4.755461 2.434656 1.794467 3.783574 3.199988 19 H 5.923023 5.597541 3.783581 1.794466 3.200067 16 17 18 19 16 O 0.000000 17 O 2.612723 0.000000 18 H 3.749192 3.826631 0.000000 19 H 3.749300 3.826684 5.068373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008035 0.6858324 0.6445593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5377841935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142904151056E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190067 -0.000238262 -0.000631156 2 6 0.000189983 0.000238108 -0.000631012 3 6 0.000258561 0.000010412 0.000122150 4 6 0.000067257 0.000043157 0.000374335 5 6 0.000067285 -0.000043103 0.000374414 6 6 0.000258671 -0.000010470 0.000122212 7 6 0.003509279 -0.001828659 -0.005015543 8 6 0.003508858 0.001828599 -0.005014777 9 1 0.000017164 0.000000720 0.000040914 10 1 -0.000009957 -0.000004265 0.000067560 11 1 -0.000009955 0.000004276 0.000067580 12 1 0.000017179 -0.000000725 0.000040929 13 1 0.000085821 -0.000076612 -0.000005265 14 1 0.000085809 0.000076599 -0.000005250 15 16 -0.008190742 0.000000487 0.009386281 16 8 -0.000930299 0.000000010 -0.000349180 17 8 -0.000250520 -0.000000286 0.002762763 18 1 0.000567796 -0.000159858 -0.000853523 19 1 0.000567742 0.000159874 -0.000853431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386281 RMS 0.002090596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532642 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70985 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695058 -0.741902 -0.678516 2 6 0 0.695085 0.741966 -0.678466 3 6 0 1.852497 1.415972 -0.072874 4 6 0 2.896086 0.728114 0.431917 5 6 0 2.896055 -0.728210 0.431875 6 6 0 1.852437 -1.415994 -0.072959 7 6 0 -0.354613 -1.468582 -1.119102 8 6 0 -0.354562 1.468714 -1.118991 9 1 0 1.833293 2.506218 -0.067814 10 1 0 3.763135 1.229785 0.860402 11 1 0 3.763081 -1.229944 0.860332 12 1 0 1.833186 -2.506239 -0.067961 13 1 0 -1.153232 -1.095698 -1.749211 14 1 0 -1.153211 1.095900 -1.749103 15 16 0 -1.835886 -0.000009 0.426898 16 8 0 -3.098320 0.000006 -0.211107 17 8 0 -1.375318 -0.000056 1.760694 18 1 0 -0.416667 -2.541119 -0.982699 19 1 0 -0.416574 2.541245 -0.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522477 1.469907 0.000000 4 C 2.870285 2.465268 1.347977 0.000000 5 C 2.465268 2.870286 2.437479 1.456325 0.000000 6 C 1.469907 2.522477 2.831966 2.437479 1.347977 7 C 1.350551 2.486473 3.779759 4.218789 3.677026 8 C 2.486472 1.350550 2.443001 3.677026 4.218788 9 H 3.495543 2.186550 1.090427 2.130942 3.441029 10 H 3.958398 3.466844 2.134527 1.089516 2.183852 11 H 3.466844 3.958399 3.394418 2.183852 1.089516 12 H 2.186550 3.495544 3.922262 3.441029 2.130942 13 H 2.165118 2.817761 4.260634 4.947786 4.613990 14 H 2.817760 2.165118 3.456367 4.613992 4.947788 15 S 2.859724 2.859751 3.982329 4.787667 4.787647 16 O 3.893406 3.893437 5.151180 6.072604 6.072582 17 O 3.284287 3.284306 3.973147 4.532193 4.532173 18 H 2.136736 3.479540 4.651393 4.864500 4.032590 19 H 3.479539 2.136735 2.691165 4.032590 4.864499 6 7 8 9 10 6 C 0.000000 7 C 2.443000 0.000000 8 C 3.779758 2.937296 0.000000 9 H 3.922262 4.657379 2.639716 0.000000 10 H 3.394418 5.306172 4.574988 2.493021 0.000000 11 H 2.134527 4.574987 5.306172 4.306326 2.459729 12 H 1.090427 2.639715 4.657377 5.012458 4.306326 13 H 3.456365 1.083454 2.758851 4.971944 6.032298 14 H 4.260633 2.758846 1.083453 3.706068 5.567576 15 S 3.982285 2.596343 2.596390 4.470883 5.748857 16 O 5.151129 3.241780 3.241845 5.533755 7.052662 17 O 3.973105 3.389931 3.389958 4.463187 5.359732 18 H 2.691164 1.082956 4.012629 5.601335 5.923469 19 H 4.651391 4.012630 1.082956 2.428952 4.752498 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567573 3.706066 0.000000 14 H 6.032299 4.971943 2.191598 0.000000 15 S 5.748829 4.470813 2.530217 2.530226 0.000000 16 O 7.052629 5.533670 2.711032 2.711063 1.414492 17 O 5.359703 4.463119 3.683637 3.683630 1.411076 18 H 4.752498 2.428950 1.794244 3.789167 3.233943 19 H 5.923467 5.601332 3.789173 1.794243 3.234017 16 17 18 19 16 O 0.000000 17 O 2.618536 0.000000 18 H 3.774114 3.860339 0.000000 19 H 3.774219 3.860389 5.082364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868370 0.6832959 0.6432107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2240692788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233371042299E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283513 -0.000189335 -0.000689088 2 6 0.000283438 0.000189210 -0.000688961 3 6 0.000256542 -0.000007975 0.000090078 4 6 0.000065110 0.000029959 0.000401980 5 6 0.000065128 -0.000029918 0.000402053 6 6 0.000256635 0.000007926 0.000090131 7 6 0.003280293 -0.001469109 -0.004801812 8 6 0.003279928 0.001469105 -0.004801163 9 1 0.000015339 -0.000001043 0.000036830 10 1 -0.000012677 -0.000003030 0.000072421 11 1 -0.000012676 0.000003039 0.000072439 12 1 0.000015351 0.000001039 0.000036843 13 1 0.000102891 -0.000057381 -0.000052266 14 1 0.000102880 0.000057373 -0.000052253 15 16 -0.007688453 0.000000382 0.008933729 16 8 -0.000882695 0.000000005 -0.000186286 17 8 -0.000457168 -0.000000268 0.002746698 18 1 0.000523335 -0.000118375 -0.000805727 19 1 0.000523286 0.000118395 -0.000805647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933729 RMS 0.001978033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696045 -0.742437 -0.680755 2 6 0 0.696073 0.742501 -0.680704 3 6 0 1.853364 1.415923 -0.072599 4 6 0 2.896235 0.728256 0.433183 5 6 0 2.896203 -0.728352 0.433141 6 6 0 1.853305 -1.415944 -0.072683 7 6 0 -0.344709 -1.472523 -1.133609 8 6 0 -0.344660 1.472655 -1.133496 9 1 0 1.833837 2.506179 -0.066545 10 1 0 3.762636 1.229718 0.863161 11 1 0 3.762582 -1.229876 0.863092 12 1 0 1.833730 -2.506200 -0.066692 13 1 0 -1.150393 -1.096429 -1.752182 14 1 0 -1.150372 1.096632 -1.752074 15 16 0 -1.844471 -0.000009 0.436976 16 8 0 -3.100358 0.000006 -0.211368 17 8 0 -1.376621 -0.000056 1.767042 18 1 0 -0.398636 -2.547026 -1.010897 19 1 0 -0.398545 2.547152 -1.010713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523442 1.470582 0.000000 4 C 2.871347 2.466102 1.347694 0.000000 5 C 2.466102 2.871347 2.437458 1.456609 0.000000 6 C 1.470582 2.523442 2.831867 2.437458 1.347694 7 C 1.349545 2.488911 3.781585 4.219240 3.675869 8 C 2.488911 1.349545 2.441318 3.675869 4.219239 9 H 3.496474 2.186838 1.090448 2.130593 3.441003 10 H 3.959425 3.467666 2.134394 1.089493 2.183956 11 H 3.467666 3.959426 3.394242 2.183956 1.089493 12 H 2.186838 3.496474 3.922176 3.441003 2.130593 13 H 2.163932 2.817652 4.260923 4.947777 4.613682 14 H 2.817651 2.163932 3.456156 4.613683 4.947778 15 S 2.873107 2.873132 3.992307 4.796319 4.796300 16 O 3.896694 3.896724 5.153973 6.074942 6.074919 17 O 3.292231 3.292250 3.977698 4.535076 4.535056 18 H 2.136319 3.482585 4.653694 4.865081 4.030978 19 H 3.482585 2.136319 2.689020 4.030978 4.865080 6 7 8 9 10 6 C 0.000000 7 C 2.441317 0.000000 8 C 3.781584 2.945178 0.000000 9 H 3.922176 4.659909 2.636741 0.000000 10 H 3.394242 5.306551 4.573351 2.492784 0.000000 11 H 2.134394 4.573350 5.306550 4.306087 2.459594 12 H 1.090448 2.636740 4.659908 5.012379 4.306087 13 H 3.456154 1.083146 2.762638 4.972503 6.032316 14 H 4.260923 2.762634 1.083146 3.705851 5.567299 15 S 3.992264 2.623799 2.623843 4.479337 5.756171 16 O 5.153923 3.257678 3.257742 5.536077 7.054608 17 O 3.977656 3.412737 3.412762 4.466575 5.361092 18 H 2.689020 1.082831 4.021912 5.604517 5.923856 19 H 4.653692 4.021913 1.082831 2.424182 4.749996 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567296 3.705850 0.000000 14 H 6.032317 4.972502 2.193061 0.000000 15 S 5.756144 4.479267 2.544856 2.544864 0.000000 16 O 7.054574 5.535993 2.716365 2.716396 1.413365 17 O 5.361063 4.466507 3.692986 3.692978 1.409950 18 H 4.749995 2.424180 1.794122 3.793506 3.267120 19 H 5.923855 5.604515 3.793512 1.794121 3.267190 16 17 18 19 16 O 0.000000 17 O 2.624000 0.000000 18 H 3.798147 3.893643 0.000000 19 H 3.798249 3.893690 5.094177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731277 0.6806711 0.6418908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9115607869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318171600503E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375006 -0.000148273 -0.000750890 2 6 0.000374938 0.000148177 -0.000750777 3 6 0.000254818 -0.000017023 0.000057827 4 6 0.000056712 0.000020311 0.000426212 5 6 0.000056725 -0.000020281 0.000426279 6 6 0.000254894 0.000016983 0.000057870 7 6 0.003020188 -0.001119183 -0.004528154 8 6 0.003019872 0.001119220 -0.004527619 9 1 0.000013890 -0.000002003 0.000032182 10 1 -0.000015509 -0.000002154 0.000076783 11 1 -0.000015510 0.000002161 0.000076799 12 1 0.000013899 0.000001998 0.000032194 13 1 0.000115671 -0.000035432 -0.000091134 14 1 0.000115660 0.000035428 -0.000091123 15 16 -0.007086763 0.000000298 0.008364768 16 8 -0.000830520 0.000000000 -0.000020482 17 8 -0.000662350 -0.000000252 0.002696510 18 1 0.000469213 -0.000079925 -0.000743657 19 1 0.000469168 0.000079948 -0.000743589 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364768 RMS 0.001844487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697440 -0.742862 -0.683369 2 6 0 0.697468 0.742925 -0.683318 3 6 0 1.854284 1.415855 -0.072419 4 6 0 2.896365 0.728370 0.434631 5 6 0 2.896334 -0.728465 0.434589 6 6 0 1.854225 -1.415877 -0.072503 7 6 0 -0.334964 -1.475665 -1.148304 8 6 0 -0.334916 1.475797 -1.148190 9 1 0 1.834381 2.506113 -0.065365 10 1 0 3.761982 1.229670 0.866313 11 1 0 3.761928 -1.229828 0.866244 12 1 0 1.834274 -2.506134 -0.065512 13 1 0 -1.146635 -1.096505 -1.756611 14 1 0 -1.146615 1.096708 -1.756503 15 16 0 -1.852947 -0.000008 0.447098 16 8 0 -3.102426 0.000006 -0.211240 17 8 0 -1.378535 -0.000057 1.773737 18 1 0 -0.381384 -2.551812 -1.038802 19 1 0 -0.381294 2.551939 -1.038615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524204 1.471141 0.000000 4 C 2.872232 2.466814 1.347467 0.000000 5 C 2.466814 2.872232 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831732 2.437424 1.347467 7 C 1.348712 2.490837 3.783018 4.219590 3.674935 8 C 2.490837 1.348711 2.439974 3.674935 4.219590 9 H 3.497199 2.187068 1.090462 2.130300 3.440958 10 H 3.960279 3.468360 2.134290 1.089470 2.184039 11 H 3.468360 3.960280 3.394088 2.184039 1.089470 12 H 2.187068 3.497199 3.922047 3.440958 2.130300 13 H 2.162759 2.817122 4.260748 4.947480 4.613286 14 H 2.817121 2.162759 3.455920 4.613288 4.947481 15 S 2.886912 2.886937 4.002266 4.804857 4.804838 16 O 3.900480 3.900510 5.156828 6.077265 6.077243 17 O 3.301333 3.301352 3.982991 4.538565 4.538545 18 H 2.136000 3.485052 4.655587 4.865618 4.029753 19 H 3.485051 2.135999 2.687384 4.029753 4.865617 6 7 8 9 10 6 C 0.000000 7 C 2.439973 0.000000 8 C 3.783017 2.951462 0.000000 9 H 3.922047 4.661906 2.634371 0.000000 10 H 3.394088 5.306834 4.572021 2.492584 0.000000 11 H 2.134290 4.572020 5.306834 4.305878 2.459498 12 H 1.090462 2.634369 4.661905 5.012247 4.305878 13 H 3.455919 1.082871 2.765105 4.972487 6.032026 14 H 4.260748 2.765101 1.082870 3.705766 5.566970 15 S 4.002223 2.650876 2.650917 4.487722 5.763270 16 O 5.156778 3.273307 3.273370 5.538404 7.056436 17 O 3.982949 3.435809 3.435832 4.470571 5.362887 18 H 2.687383 1.082700 4.029363 5.607121 5.924235 19 H 4.655586 4.029364 1.082700 2.420440 4.748040 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566969 3.705765 0.000000 14 H 6.032028 4.972486 2.193213 0.000000 15 S 5.763242 4.487654 2.560765 2.560771 0.000000 16 O 7.056403 5.538320 2.723165 2.723195 1.412306 17 O 5.362857 4.470503 3.703961 3.703953 1.408913 18 H 4.748040 2.420439 1.794095 3.796363 3.299257 19 H 5.924233 5.607119 3.796368 1.794095 3.299324 16 17 18 19 16 O 0.000000 17 O 2.629055 0.000000 18 H 3.821087 3.926339 0.000000 19 H 3.821187 3.926384 5.103751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596648 0.6779589 0.6405987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6002191009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396705338073E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460077 -0.000114990 -0.000812714 2 6 0.000460017 0.000114923 -0.000812617 3 6 0.000254312 -0.000018533 0.000024370 4 6 0.000042601 0.000013780 0.000447556 5 6 0.000042608 -0.000013761 0.000447616 6 6 0.000254372 0.000018501 0.000024403 7 6 0.002747408 -0.000799260 -0.004216875 8 6 0.002747133 0.000799327 -0.004216440 9 1 0.000012957 -0.000002308 0.000026986 10 1 -0.000018539 -0.000001616 0.000080820 11 1 -0.000018541 0.000001621 0.000080834 12 1 0.000012964 0.000002304 0.000026995 13 1 0.000124042 -0.000013202 -0.000121391 14 1 0.000124033 0.000013202 -0.000121383 15 16 -0.006431626 0.000000229 0.007727081 16 8 -0.000778298 -0.000000005 0.000139523 17 8 -0.000857213 -0.000000237 0.002622484 18 1 0.000410866 -0.000046980 -0.000673652 19 1 0.000410826 0.000047004 -0.000673597 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727081 RMS 0.001700755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331987 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44264 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699276 -0.743195 -0.686427 2 6 0 0.699303 0.743258 -0.686376 3 6 0 1.855276 1.415789 -0.072356 4 6 0 2.896453 0.728461 0.436285 5 6 0 2.896422 -0.728557 0.436244 6 6 0 1.855217 -1.415811 -0.072440 7 6 0 -0.325389 -1.478012 -1.163146 8 6 0 -0.325342 1.478144 -1.163030 9 1 0 1.834950 2.506040 -0.064314 10 1 0 3.761139 1.229633 0.869920 11 1 0 3.761085 -1.229791 0.869852 12 1 0 1.834844 -2.506062 -0.064461 13 1 0 -1.142020 -1.095825 -1.762425 14 1 0 -1.142000 1.096028 -1.762317 15 16 0 -1.861267 -0.000008 0.457229 16 8 0 -3.104538 0.000006 -0.210676 17 8 0 -1.381133 -0.000058 1.780800 18 1 0 -0.365092 -2.555491 -1.066183 19 1 0 -0.365004 2.555619 -1.065993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872951 2.467399 1.347289 0.000000 5 C 2.467399 2.872951 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347289 7 C 1.348019 2.492257 3.784073 4.219831 3.674207 8 C 2.492256 1.348018 2.438966 3.674208 4.219831 9 H 3.497758 2.187248 1.090470 2.130064 3.440916 10 H 3.960969 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393960 2.184107 1.089447 12 H 2.187248 3.497758 3.921912 3.440916 2.130064 13 H 2.161595 2.816129 4.260085 4.946880 4.612814 14 H 2.816128 2.161595 3.455702 4.612815 4.946881 15 S 2.901147 2.901171 4.012185 4.813212 4.813193 16 O 3.904828 3.904858 5.159780 6.079565 6.079542 17 O 3.311731 3.311750 3.989129 4.542709 4.542688 18 H 2.135769 3.486967 4.657123 4.866152 4.028952 19 H 3.486967 2.135769 2.686293 4.028951 4.866151 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784072 2.956156 0.000000 9 H 3.921912 4.663386 2.632605 0.000000 10 H 3.393960 5.307016 4.570993 2.492431 0.000000 11 H 2.134210 4.570992 5.307016 4.305705 2.459425 12 H 1.090470 2.632604 4.663385 5.012102 4.305705 13 H 3.455701 1.082630 2.766145 4.971858 6.031416 14 H 4.260086 2.766142 1.082630 3.705884 5.566623 15 S 4.012143 2.677504 2.677543 4.496032 5.770076 16 O 5.159730 3.288678 3.288739 5.540774 7.058130 17 O 3.989087 3.459156 3.459178 4.475284 5.365147 18 H 2.686292 1.082562 4.034994 5.609191 5.924648 19 H 4.657122 4.034995 1.082562 2.417771 4.746689 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566622 3.705884 0.000000 14 H 6.031417 4.971857 2.191853 0.000000 15 S 5.770049 4.495965 2.577789 2.577794 0.000000 16 O 7.058096 5.540690 2.731345 2.731375 1.411319 17 O 5.365116 4.475215 3.716494 3.716486 1.407966 18 H 4.746689 2.417770 1.794156 3.797602 3.330137 19 H 5.924647 5.609190 3.797607 1.794156 3.330201 16 17 18 19 16 O 0.000000 17 O 2.633649 0.000000 18 H 3.842788 3.958269 0.000000 19 H 3.842886 3.958312 5.111110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464352 0.6751629 0.6393331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2899271263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468802637374E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534577 -0.000088722 -0.000869995 2 6 0.000534525 0.000088679 -0.000869913 3 6 0.000255328 -0.000014977 -0.000011273 4 6 0.000023696 0.000009716 0.000466290 5 6 0.000023699 -0.000009708 0.000466339 6 6 0.000255376 0.000014955 -0.000011249 7 6 0.002475739 -0.000523108 -0.003885676 8 6 0.002475504 0.000523196 -0.003885332 9 1 0.000012648 -0.000002146 0.000021149 10 1 -0.000021787 -0.000001357 0.000084557 11 1 -0.000021790 0.000001360 0.000084569 12 1 0.000012653 0.000002144 0.000021156 13 1 0.000128259 0.000007111 -0.000143108 14 1 0.000128249 -0.000007109 -0.000143103 15 16 -0.005758668 0.000000181 0.007058087 16 8 -0.000728798 -0.000000013 0.000286970 17 8 -0.001034707 -0.000000226 0.002532202 18 1 0.000352766 -0.000020762 -0.000600858 19 1 0.000352732 0.000020788 -0.000600812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058087 RMS 0.001554870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995588 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68689 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701572 -0.743453 -0.689986 2 6 0 0.701599 0.743516 -0.689934 3 6 0 1.856359 1.415741 -0.072441 4 6 0 2.896474 0.728538 0.438171 5 6 0 2.896443 -0.728634 0.438130 6 6 0 1.856299 -1.415763 -0.072525 7 6 0 -0.315999 -1.479597 -1.178078 8 6 0 -0.315953 1.479730 -1.177960 9 1 0 1.835579 2.505977 -0.063454 10 1 0 3.760067 1.229601 0.874050 11 1 0 3.760013 -1.229759 0.873983 12 1 0 1.835473 -2.505998 -0.063600 13 1 0 -1.136626 -1.094354 -1.769520 14 1 0 -1.136606 1.094557 -1.769411 15 16 0 -1.869378 -0.000008 0.467324 16 8 0 -3.106707 0.000006 -0.209641 17 8 0 -1.384481 -0.000058 1.788248 18 1 0 -0.349885 -2.558121 -1.092831 19 1 0 -0.349798 2.558250 -1.092639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873515 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 C 1.347440 2.493195 3.784779 4.219965 3.673671 8 C 2.493194 1.347440 2.438279 3.673671 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961507 3.469373 2.134150 1.089425 2.184161 11 H 3.469373 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921805 3.440890 2.129886 13 H 2.160439 2.814665 4.258945 4.945981 4.612278 14 H 2.814665 2.160439 3.455532 4.612280 4.945983 15 S 2.915795 2.915818 4.022040 4.821305 4.821286 16 O 3.909790 3.909819 5.162863 6.081826 6.081803 17 O 3.323537 3.323556 3.996210 4.547542 4.547522 18 H 2.135619 3.488374 4.658357 4.866718 4.028587 19 H 3.488373 2.135619 2.685751 4.028586 4.866717 6 7 8 9 10 6 C 0.000000 7 C 2.438279 0.000000 8 C 3.784778 2.959327 0.000000 9 H 3.921805 4.664383 2.631425 0.000000 10 H 3.393860 5.307099 4.570257 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631424 4.664382 5.011975 4.305572 13 H 3.455531 1.082425 2.765747 4.970618 6.030491 14 H 4.258945 2.765744 1.082424 3.706248 5.566285 15 S 4.021999 2.703612 2.703648 4.504264 5.776505 16 O 5.162813 3.303807 3.303867 5.543235 7.059665 17 O 3.996168 3.482783 3.482803 4.480826 5.367885 18 H 2.685751 1.082419 4.038891 5.610789 5.925130 19 H 4.658355 4.038892 1.082419 2.416160 4.745963 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566283 3.706248 0.000000 14 H 6.030493 4.970618 2.188912 0.000000 15 S 5.776478 4.504197 2.595764 2.595768 0.000000 16 O 7.059632 5.543152 2.740815 2.740844 1.410413 17 O 5.367855 4.480757 3.730500 3.730491 1.407113 18 H 4.745963 2.416159 1.794292 3.797203 3.359596 19 H 5.925129 5.610788 3.797207 1.794291 3.359656 16 17 18 19 16 O 0.000000 17 O 2.637731 0.000000 18 H 3.863173 3.989322 0.000000 19 H 3.863268 3.989363 5.116371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334228 0.6722901 0.6380917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9805020280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534598558073E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595087 -0.000068331 -0.000918413 2 6 0.000595041 0.000068308 -0.000918346 3 6 0.000257709 -0.000008935 -0.000049487 4 6 0.000001203 0.000007436 0.000482318 5 6 0.000001202 -0.000007435 0.000482360 6 6 0.000257744 0.000008921 -0.000049475 7 6 0.002215371 -0.000298538 -0.003548708 8 6 0.002215171 0.000298639 -0.003548443 9 1 0.000013018 -0.000001714 0.000014605 10 1 -0.000025221 -0.000001299 0.000087890 11 1 -0.000025223 0.000001300 0.000087900 12 1 0.000013021 0.000001713 0.000014611 13 1 0.000128832 0.000023806 -0.000156753 14 1 0.000128823 -0.000023802 -0.000156750 15 16 -0.005095540 0.000000144 0.006387205 16 8 -0.000683295 -0.000000021 0.000416907 17 8 -0.001189555 -0.000000215 0.002431119 18 1 0.000298320 -0.000001487 -0.000529289 19 1 0.000298291 0.000001512 -0.000529252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387205 RMS 0.001412673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632553 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93114 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704337 -0.743648 -0.694084 2 6 0 0.704363 0.743711 -0.694032 3 6 0 1.857551 1.415720 -0.072713 4 6 0 2.896400 0.728604 0.440313 5 6 0 2.896369 -0.728700 0.440272 6 6 0 1.857492 -1.415742 -0.072797 7 6 0 -0.306805 -1.480488 -1.193027 8 6 0 -0.306760 1.480621 -1.192909 9 1 0 1.836310 2.505934 -0.062866 10 1 0 3.758723 1.229568 0.878764 11 1 0 3.758669 -1.229726 0.878697 12 1 0 1.836204 -2.505955 -0.063012 13 1 0 -1.130546 -1.092131 -1.777752 14 1 0 -1.130526 1.092335 -1.777643 15 16 0 -1.877228 -0.000008 0.477335 16 8 0 -3.108945 0.000006 -0.208105 17 8 0 -1.388635 -0.000059 1.796089 18 1 0 -0.335818 -2.559805 -1.118568 19 1 0 -0.335733 2.559934 -1.118375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873939 2.468196 1.347045 0.000000 5 C 2.468196 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346954 2.493696 3.785177 4.220002 3.673306 8 C 2.493696 1.346954 2.437887 3.673306 4.220002 9 H 3.498511 2.187488 1.090465 2.129761 3.440890 10 H 3.961907 3.469705 2.134107 1.089405 2.184203 11 H 3.469705 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.159299 2.812767 4.257370 4.944814 4.611698 14 H 2.812767 2.159299 3.455427 4.611699 4.944815 15 S 2.930819 2.930842 4.031801 4.829056 4.829037 16 O 3.915394 3.915424 5.166107 6.084034 6.084012 17 O 3.336827 3.336845 4.004320 4.553087 4.553067 18 H 2.135540 3.489330 4.659343 4.867338 4.028643 19 H 3.489330 2.135540 2.685727 4.028642 4.867337 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785176 2.961109 0.000000 9 H 3.921745 4.664951 2.630781 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630781 4.664950 5.011889 4.305480 13 H 3.455426 1.082254 2.764004 4.968817 6.029288 14 H 4.257370 2.764002 1.082253 3.706864 5.565976 15 S 4.031760 2.729132 2.729166 4.512419 5.782469 16 O 5.166057 3.318723 3.318780 5.545838 7.061017 17 O 4.004277 3.506685 3.506705 4.487314 5.371104 18 H 2.685727 1.082271 4.041214 5.611983 5.925702 19 H 4.659342 4.041215 1.082271 2.415530 4.745840 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565975 3.706864 0.000000 14 H 6.029290 4.968817 2.184466 0.000000 15 S 5.782442 4.512353 2.614514 2.614518 0.000000 16 O 7.060984 5.545755 2.751475 2.751504 1.409593 17 O 5.371073 4.487244 3.745874 3.745865 1.406356 18 H 4.745840 2.415529 1.794486 3.795268 3.387538 19 H 5.925701 5.611981 3.795271 1.794486 3.387595 16 17 18 19 16 O 0.000000 17 O 2.641261 0.000000 18 H 3.882242 4.019446 0.000000 19 H 3.882336 4.019486 5.119738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206082 0.6693505 0.6368714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6717092096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594428089460E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639384 -0.000052694 -0.000954580 2 6 0.000639345 0.000052691 -0.000954524 3 6 0.000261014 -0.000002617 -0.000089718 4 6 -0.000023501 0.000006368 0.000495158 5 6 -0.000023504 -0.000006373 0.000495191 6 6 0.000261039 0.000002609 -0.000089712 7 6 0.001973455 -0.000127806 -0.003217175 8 6 0.001973288 0.000127914 -0.003216975 9 1 0.000014048 -0.000001182 0.000007404 10 1 -0.000028747 -0.000001369 0.000090617 11 1 -0.000028749 0.000001369 0.000090626 12 1 0.000014050 0.000001181 0.000007407 13 1 0.000126368 0.000035858 -0.000163256 14 1 0.000126360 -0.000035853 -0.000163255 15 16 -0.004463193 0.000000117 0.005737219 16 8 -0.000641979 -0.000000029 0.000526023 17 8 -0.001318242 -0.000000207 0.002323115 18 1 0.000249795 0.000011403 -0.000461797 19 1 0.000249770 -0.000011380 -0.000461769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737219 RMS 0.001278203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245837 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17538 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707556 -0.743795 -0.698740 2 6 0 0.707582 0.743858 -0.698688 3 6 0 1.858871 1.415729 -0.073216 4 6 0 2.896205 0.728662 0.442729 5 6 0 2.896174 -0.728758 0.442688 6 6 0 1.858812 -1.415751 -0.073300 7 6 0 -0.297813 -1.480784 -1.207920 8 6 0 -0.297768 1.480918 -1.207801 9 1 0 1.837192 2.505918 -0.062646 10 1 0 3.757067 1.229532 0.884106 11 1 0 3.757013 -1.229690 0.884040 12 1 0 1.837086 -2.505939 -0.062792 13 1 0 -1.123891 -1.089265 -1.786953 14 1 0 -1.123872 1.089469 -1.786844 15 16 0 -1.884768 -0.000007 0.487214 16 8 0 -3.111261 0.000006 -0.206055 17 8 0 -1.393629 -0.000060 1.804321 18 1 0 -0.322873 -2.560681 -1.143260 19 1 0 -0.322788 2.560811 -1.143065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 C 1.346545 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158183 2.810508 4.255439 4.943432 4.611094 14 H 2.810508 2.158183 3.455390 4.611095 4.943433 15 S 2.946159 2.946181 4.041439 4.836388 4.836369 16 O 3.921650 3.921679 5.169538 6.086173 6.086151 17 O 3.351632 3.351650 4.013522 4.559347 4.559326 18 H 2.135522 3.489908 4.660133 4.868018 4.029074 19 H 3.489908 2.135522 2.686155 4.029073 4.868018 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961701 0.000000 9 H 3.921743 4.665157 2.630601 0.000000 10 H 3.393747 5.307018 4.569569 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 3.455390 1.082114 2.761111 4.966547 6.027863 14 H 4.255439 2.761110 1.082114 3.707706 5.565713 15 S 4.041398 2.754016 2.754048 4.520508 5.787883 16 O 5.169489 3.333460 3.333517 5.548634 7.062160 17 O 4.013479 3.530857 3.530875 4.494852 5.374790 18 H 2.686155 1.082122 4.042192 5.612845 5.926368 19 H 4.660132 4.042193 1.082122 2.415747 4.746256 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707706 0.000000 14 H 6.027865 4.966547 2.178734 0.000000 15 S 5.787856 4.520443 2.633866 2.633868 0.000000 16 O 7.062127 5.548551 2.763220 2.763248 1.408867 17 O 5.374758 4.494782 3.762495 3.762487 1.405698 18 H 4.746256 2.415746 1.794724 3.792018 3.413944 19 H 5.926367 5.612843 3.792020 1.794724 3.413998 16 17 18 19 16 O 0.000000 17 O 2.644214 0.000000 18 H 3.900074 4.048646 0.000000 19 H 3.900166 4.048684 5.121493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079688 0.6663568 0.6356685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3632715812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648741412550E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666766 -0.000040803 -0.000976496 2 6 0.000666735 0.000040815 -0.000976451 3 6 0.000264603 0.000002429 -0.000130471 4 6 -0.000048941 0.000006089 0.000503992 5 6 -0.000048947 -0.000006100 0.000504016 6 6 0.000264622 -0.000002429 -0.000130471 7 6 0.001754290 -0.000008169 -0.002899641 8 6 0.001754151 0.000008279 -0.002899496 9 1 0.000015622 -0.000000677 -0.000000219 10 1 -0.000032228 -0.000001506 0.000092508 11 1 -0.000032231 0.000001505 0.000092514 12 1 0.000015624 0.000000676 -0.000000217 13 1 0.000121603 0.000042984 -0.000163864 14 1 0.000121596 -0.000042979 -0.000163865 15 16 -0.003876693 0.000000099 0.005125037 16 8 -0.000604272 -0.000000036 0.000612524 17 8 -0.001418977 -0.000000199 0.002210911 18 1 0.000208350 0.000018923 -0.000400167 19 1 0.000208330 -0.000018902 -0.000400146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125037 RMS 0.001153996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855162 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41963 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711199 -0.743904 -0.703951 2 6 0 0.711225 0.743967 -0.703899 3 6 0 1.860331 1.415768 -0.073992 4 6 0 2.895865 0.728715 0.445431 5 6 0 2.895834 -0.728810 0.445390 6 6 0 1.860272 -1.415790 -0.074076 7 6 0 -0.289020 -1.480606 -1.222680 8 6 0 -0.288976 1.480741 -1.222560 9 1 0 1.838274 2.505930 -0.062891 10 1 0 3.755066 1.229491 0.890102 11 1 0 3.755012 -1.229649 0.890036 12 1 0 1.838168 -2.505951 -0.063036 13 1 0 -1.116778 -1.085922 -1.796935 14 1 0 -1.116759 1.086126 -1.796827 15 16 0 -1.891958 -0.000007 0.496921 16 8 0 -3.113659 0.000005 -0.203491 17 8 0 -1.399480 -0.000061 1.812932 18 1 0 -0.310964 -2.560914 -1.166813 19 1 0 -0.310881 2.561045 -1.166616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785258 4.219857 3.673003 8 C 2.493662 1.346198 2.437817 3.673003 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962375 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157103 2.807992 4.253253 4.941904 4.610489 14 H 2.807992 2.157102 3.455414 4.610490 4.941906 15 S 2.961740 2.961761 4.050929 4.843236 4.843218 16 O 3.928536 3.928565 5.173173 6.088226 6.088204 17 O 3.367933 3.367951 4.023856 4.566308 4.566286 18 H 2.135553 3.490186 4.660770 4.868752 4.029808 19 H 3.490186 2.135552 2.686940 4.029808 4.868751 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961348 0.000000 9 H 3.921797 4.665079 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665078 5.011881 4.305404 13 H 3.455414 1.082002 2.757340 4.963934 6.026290 14 H 4.253254 2.757338 1.082002 3.708719 5.565503 15 S 4.050889 2.778239 2.778269 4.528547 5.792680 16 O 5.173124 3.348065 3.348121 5.551672 7.063070 17 O 4.023813 3.555289 3.555307 4.503526 5.378918 18 H 2.686941 1.081974 4.042099 5.613446 5.927113 19 H 4.660769 4.042100 1.081974 2.416633 4.747110 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708719 0.000000 14 H 6.026292 4.963934 2.172048 0.000000 15 S 5.792653 4.528482 2.653656 2.653657 0.000000 16 O 7.063036 5.551589 2.775939 2.775966 1.408236 17 O 5.378886 4.503455 3.780233 3.780224 1.405141 18 H 4.747110 2.416633 1.794991 3.787760 3.438865 19 H 5.927113 5.613444 3.787762 1.794991 3.438917 16 17 18 19 16 O 0.000000 17 O 2.646577 0.000000 18 H 3.916809 4.076974 0.000000 19 H 3.916899 4.077011 5.121960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954807 0.6633229 0.6344783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0549060516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698039804166E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678106 -0.000031786 -0.000983631 2 6 0.000678081 0.000031811 -0.000983596 3 6 0.000267752 0.000005420 -0.000169545 4 6 -0.000073644 0.000006313 0.000507859 5 6 -0.000073649 -0.000006326 0.000507875 6 6 0.000267764 -0.000005415 -0.000169551 7 6 0.001559690 0.000067051 -0.002602275 8 6 0.001559579 -0.000066943 -0.002602173 9 1 0.000017545 -0.000000281 -0.000007862 10 1 -0.000035501 -0.000001668 0.000093343 11 1 -0.000035503 0.000001666 0.000093347 12 1 0.000017546 0.000000281 -0.000007861 13 1 0.000115240 0.000045593 -0.000160015 14 1 0.000115234 -0.000045588 -0.000160017 15 16 -0.003345854 0.000000087 0.004562205 16 8 -0.000569184 -0.000000042 0.000675954 17 8 -0.001491531 -0.000000192 0.002096483 18 1 0.000174173 0.000022289 -0.000345277 19 1 0.000174156 -0.000022270 -0.000345262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562205 RMS 0.001041367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003484095 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66388 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715223 -0.743983 -0.709692 2 6 0 0.715249 0.744047 -0.709639 3 6 0 1.861937 1.415829 -0.075073 4 6 0 2.895363 0.728762 0.448416 5 6 0 2.895332 -0.728858 0.448375 6 6 0 1.861878 -1.415851 -0.075157 7 6 0 -0.280416 -1.480088 -1.237241 8 6 0 -0.280373 1.480223 -1.237121 9 1 0 1.839599 2.505967 -0.063682 10 1 0 3.752699 1.229447 0.896745 11 1 0 3.752644 -1.229605 0.896680 12 1 0 1.839494 -2.505988 -0.063828 13 1 0 -1.109320 -1.082295 -1.807516 14 1 0 -1.109301 1.082500 -1.807408 15 16 0 -1.898772 -0.000007 0.506423 16 8 0 -3.116138 0.000005 -0.200435 17 8 0 -1.406179 -0.000061 1.821903 18 1 0 -0.299963 -2.560673 -1.189180 19 1 0 -0.299881 2.560806 -1.188983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 C 1.345903 2.493289 3.785056 4.219719 3.673013 8 C 2.493289 1.345903 2.438031 3.673013 4.219720 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962490 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.156068 2.805336 4.250924 4.940308 4.609902 14 H 2.805336 2.156068 3.455482 4.609903 4.940309 15 S 2.977483 2.977504 4.060254 4.849557 4.849539 16 O 3.936012 3.936040 5.177017 6.090176 6.090153 17 O 3.385666 3.385684 4.035325 4.573939 4.573917 18 H 2.135620 3.490242 4.661289 4.869519 4.030762 19 H 3.490241 2.135620 2.687977 4.030762 4.869518 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960312 0.000000 9 H 3.921898 4.664798 2.631233 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631233 4.664797 5.011955 4.305408 13 H 3.455481 1.081912 2.752999 4.961119 6.024650 14 H 4.250925 2.752998 1.081912 3.709832 5.565347 15 S 4.060215 2.801800 2.801829 4.536557 5.796812 16 O 5.176967 3.362582 3.362637 5.554987 7.063728 17 O 4.035281 3.579970 3.579987 4.513389 5.383458 18 H 2.687978 1.081830 4.041228 5.613850 5.927914 19 H 4.661289 4.041229 1.081830 2.417992 4.748281 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565346 3.709832 0.000000 14 H 6.024652 4.961120 2.164795 0.000000 15 S 5.796785 4.536492 2.673742 2.673742 0.000000 16 O 7.063694 5.554903 2.789516 2.789543 1.407703 17 O 5.383426 4.513318 3.798952 3.798943 1.404683 18 H 4.748281 2.417992 1.795272 3.782848 3.462408 19 H 5.927914 5.613849 3.782850 1.795271 3.462458 16 17 18 19 16 O 0.000000 17 O 2.648360 0.000000 18 H 3.932624 4.104518 0.000000 19 H 3.932713 4.104555 5.121479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831222 0.6602633 0.6332959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7463801560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742831236022E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675510 -0.000024930 -0.000976722 2 6 0.000675491 0.000024963 -0.000976696 3 6 0.000269752 0.000006249 -0.000204495 4 6 -0.000096239 0.000006870 0.000505887 5 6 -0.000096243 -0.000006884 0.000505895 6 6 0.000269759 -0.000006240 -0.000204504 7 6 0.001389461 0.000106964 -0.002329090 8 6 0.001389375 -0.000106859 -0.002329024 9 1 0.000019571 -0.000000040 -0.000015035 10 1 -0.000038391 -0.000001830 0.000092973 11 1 -0.000038393 0.000001828 0.000092975 12 1 0.000019572 0.000000040 -0.000015036 13 1 0.000107927 0.000044586 -0.000153147 14 1 0.000107922 -0.000044580 -0.000153149 15 16 -0.002875924 0.000000080 0.004055491 16 8 -0.000535585 -0.000000049 0.000716983 17 8 -0.001536998 -0.000000186 0.001981338 18 1 0.000146723 0.000022708 -0.000297327 19 1 0.000146710 -0.000022692 -0.000297317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055491 RMS 0.000940677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157635 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90814 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719575 -0.744042 -0.715920 2 6 0 0.719601 0.744105 -0.715868 3 6 0 1.863692 1.415906 -0.076476 4 6 0 2.894689 0.728804 0.451668 5 6 0 2.894658 -0.728900 0.451627 6 6 0 1.863633 -1.415928 -0.076560 7 6 0 -0.271985 -1.479355 -1.251551 8 6 0 -0.271942 1.479491 -1.251431 9 1 0 1.841199 2.506024 -0.065073 10 1 0 3.749958 1.229403 0.904002 11 1 0 3.749904 -1.229561 0.903936 12 1 0 1.841093 -2.506045 -0.065219 13 1 0 -1.101618 -1.078577 -1.818530 14 1 0 -1.101600 1.078782 -1.818422 15 16 0 -1.905202 -0.000007 0.515703 16 8 0 -3.118690 0.000005 -0.196925 17 8 0 -1.413696 -0.000062 1.831203 18 1 0 -0.289715 -2.560117 -1.210358 19 1 0 -0.289633 2.560251 -1.210160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874659 2.437617 1.457705 0.000000 6 C 1.472780 2.526513 2.831834 2.437617 1.346848 7 C 1.345652 2.492785 3.784766 4.219568 3.673095 8 C 2.492785 1.345651 2.438338 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962557 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155089 2.802655 4.248561 4.938715 4.609351 14 H 2.802655 2.155089 3.455573 4.609352 4.938716 15 S 2.993316 2.993336 4.069404 4.855329 4.855311 16 O 3.944014 3.944042 5.181064 6.092008 6.091985 17 O 3.404731 3.404749 4.047898 4.582199 4.582177 18 H 2.135712 3.490147 4.661718 4.870294 4.031846 19 H 3.490147 2.135712 2.689159 4.031846 4.870294 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784766 2.958846 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306582 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 3.455573 1.081841 2.748396 4.958240 6.023018 14 H 4.248561 2.748394 1.081841 3.710972 5.565240 15 S 4.069365 2.824723 2.824750 4.544558 5.800264 16 O 5.181014 3.377051 3.377105 5.558598 7.064120 17 O 4.047854 3.604884 3.604901 4.524452 5.388377 18 H 2.689159 1.081692 4.039856 5.614112 5.928738 19 H 4.661717 4.039857 1.081692 2.419630 4.749646 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710972 0.000000 14 H 6.023020 4.958241 2.157360 0.000000 15 S 5.800237 4.544494 2.694013 2.694012 0.000000 16 O 7.064086 5.558515 2.803841 2.803867 1.407264 17 O 5.388344 4.524380 3.818526 3.818517 1.404322 18 H 4.749646 2.419630 1.795556 3.777630 3.484717 19 H 5.928738 5.614111 3.777632 1.795556 3.484765 16 17 18 19 16 O 0.000000 17 O 2.649587 0.000000 18 H 3.947705 4.131381 0.000000 19 H 3.947793 4.131417 5.120368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708771 0.6571912 0.6321167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4375696798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783602085022E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661771 -0.000019690 -0.000957390 2 6 0.000661758 0.000019729 -0.000957371 3 6 0.000270005 0.000005283 -0.000233155 4 6 -0.000115576 0.000007647 0.000497529 5 6 -0.000115580 -0.000007662 0.000497532 6 6 0.000270009 -0.000005269 -0.000233167 7 6 0.001242023 0.000121423 -0.002082233 8 6 0.001241958 -0.000121323 -0.002082193 9 1 0.000021454 0.000000034 -0.000021267 10 1 -0.000040743 -0.000001980 0.000091340 11 1 -0.000040744 0.000001977 0.000091342 12 1 0.000021454 -0.000000033 -0.000021268 13 1 0.000100231 0.000041109 -0.000144534 14 1 0.000100228 -0.000041103 -0.000144537 15 16 -0.002468341 0.000000078 0.003607586 16 8 -0.000502451 -0.000000054 0.000737171 17 8 -0.001557505 -0.000000181 0.001866745 18 1 0.000125030 0.000021252 -0.000256068 19 1 0.000125021 -0.000021237 -0.000256062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607586 RMS 0.000851585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901992 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15240 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724202 -0.744085 -0.722581 2 6 0 0.724228 0.744148 -0.722528 3 6 0 1.865589 1.415990 -0.078200 4 6 0 2.893844 0.728842 0.455159 5 6 0 2.893813 -0.728939 0.455118 6 6 0 1.865531 -1.416012 -0.078284 7 6 0 -0.263706 -1.478516 -1.265576 8 6 0 -0.263664 1.478652 -1.265455 9 1 0 1.843084 2.506094 -0.067076 10 1 0 3.746856 1.229359 0.911806 11 1 0 3.746801 -1.229518 0.911740 12 1 0 1.842978 -2.506116 -0.067222 13 1 0 -1.093753 -1.074934 -1.829842 14 1 0 -1.093735 1.075140 -1.829734 15 16 0 -1.911256 -0.000007 0.524757 16 8 0 -3.121301 0.000005 -0.193016 17 8 0 -1.421980 -0.000063 1.840799 18 1 0 -0.280068 -2.559382 -1.230379 19 1 0 -0.279987 2.559517 -1.230180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673224 8 C 2.492218 1.345435 2.438692 3.673225 4.219418 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470267 3.962593 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154171 2.800046 4.246252 4.937182 4.608843 14 H 2.800047 2.154170 3.455669 4.608844 4.937184 15 S 3.009177 3.009197 4.078378 4.860561 4.860543 16 O 3.952469 3.952497 5.185294 6.093711 6.093688 17 O 3.424994 3.425012 4.061512 4.591039 4.591017 18 H 2.135819 3.489962 4.662075 4.871055 4.032981 19 H 3.489962 2.135819 2.690391 4.032981 4.871054 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957168 0.000000 9 H 3.922187 4.663913 2.632515 0.000000 10 H 3.393767 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663913 5.012210 4.305464 13 H 3.455669 1.081782 2.743790 4.955413 6.021453 14 H 4.246253 2.743789 1.081782 3.712075 5.565173 15 S 4.078339 2.847052 2.847078 4.552568 5.803049 16 O 5.185245 3.391498 3.391551 5.562506 7.064243 17 O 4.061468 3.630012 3.630029 4.536679 5.393642 18 H 2.690392 1.081563 4.038220 5.614276 5.929556 19 H 4.662075 4.038221 1.081563 2.421383 4.751093 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712076 0.000000 14 H 6.021455 4.955414 2.150073 0.000000 15 S 5.803022 4.552504 2.714391 2.714390 0.000000 16 O 7.064209 5.562422 2.818802 2.818827 1.406915 17 O 5.393608 4.536606 3.838840 3.838831 1.404050 18 H 4.751093 2.421383 1.795836 3.772404 3.505949 19 H 5.929555 5.614275 3.772406 1.795836 3.505996 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 3.962221 4.157669 0.000000 19 H 3.962308 4.157706 5.118899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587366 0.6541177 0.6309365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1284908913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820800388516E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639823 -0.000015670 -0.000927730 2 6 0.000639813 0.000015714 -0.000927717 3 6 0.000268078 0.000003106 -0.000254065 4 6 -0.000130825 0.000008558 0.000482725 5 6 -0.000130830 -0.000008572 0.000482724 6 6 0.000268081 -0.000003089 -0.000254078 7 6 0.001115039 0.000119545 -0.001862275 8 6 0.001114994 -0.000119452 -0.001862256 9 1 0.000022987 -0.000000047 -0.000026207 10 1 -0.000042430 -0.000002111 0.000088490 11 1 -0.000042431 0.000002109 0.000088490 12 1 0.000022987 0.000000049 -0.000026209 13 1 0.000092606 0.000036272 -0.000135192 14 1 0.000092604 -0.000036266 -0.000135196 15 16 -0.002121537 0.000000077 0.003217877 16 8 -0.000469016 -0.000000059 0.000738729 17 8 -0.001555900 -0.000000176 0.001753866 18 1 0.000107982 0.000018794 -0.000220989 19 1 0.000107975 -0.000018781 -0.000220986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217877 RMS 0.000773270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39667 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729052 -0.744116 -0.729609 2 6 0 0.729078 0.744180 -0.729556 3 6 0 1.867617 1.416075 -0.080228 4 6 0 2.892837 0.728876 0.458846 5 6 0 2.892805 -0.728972 0.458805 6 6 0 1.867559 -1.416097 -0.080312 7 6 0 -0.255559 -1.477653 -1.279299 8 6 0 -0.255516 1.477790 -1.279178 9 1 0 1.845249 2.506173 -0.069660 10 1 0 3.743420 1.229318 0.920068 11 1 0 3.743366 -1.229477 0.920002 12 1 0 1.845143 -2.506194 -0.069806 13 1 0 -1.085782 -1.071486 -1.841353 14 1 0 -1.085764 1.071692 -1.841245 15 16 0 -1.916959 -0.000006 0.533599 16 8 0 -3.123950 0.000004 -0.188777 17 8 0 -1.430966 -0.000064 1.850653 18 1 0 -0.270883 -2.558572 -1.249309 19 1 0 -0.270803 2.558707 -1.249110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673381 8 C 2.491640 1.345248 2.439054 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153315 2.797580 4.244065 4.935750 4.608384 14 H 2.797580 2.153315 3.455755 4.608384 4.935751 15 S 3.025024 3.025043 4.087186 4.865285 4.865267 16 O 3.961293 3.961321 5.189681 6.095277 6.095254 17 O 3.446309 3.446327 4.076077 4.600408 4.600386 18 H 2.135932 3.489733 4.662376 4.871779 4.034106 19 H 3.489733 2.135932 2.691605 4.034106 4.871779 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784086 2.955443 0.000000 9 H 3.922347 4.663420 2.633195 0.000000 10 H 3.393794 5.306292 4.570549 2.492584 0.000000 11 H 2.134035 4.570548 5.306293 4.305503 2.458795 12 H 1.090378 2.633195 4.663419 5.012367 4.305503 13 H 3.455755 1.081733 2.739378 4.952724 6.019995 14 H 4.244066 2.739377 1.081733 3.713096 5.565134 15 S 4.087147 2.868848 2.868874 4.560599 5.805212 16 O 5.189631 3.405933 3.405986 5.566687 7.064102 17 O 4.076032 3.655332 3.655350 4.549990 5.399227 18 H 2.691605 1.081443 4.036501 5.614376 5.930341 19 H 4.662375 4.036502 1.081443 2.423125 4.752536 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713097 0.000000 14 H 6.019997 4.952725 2.143178 0.000000 15 S 5.805186 4.560536 2.734835 2.734833 0.000000 16 O 7.064067 5.566603 2.834295 2.834320 1.406647 17 O 5.399192 4.549917 3.859793 3.859785 1.403859 18 H 4.752536 2.423126 1.796107 3.767391 3.526270 19 H 5.930340 5.614375 3.767392 1.796107 3.526315 16 17 18 19 16 O 0.000000 17 O 2.650561 0.000000 18 H 3.976309 4.183481 0.000000 19 H 3.976395 4.183518 5.117279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466987 0.6510513 0.6297518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8192864769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854827167598E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612321 -0.000012591 -0.000889998 2 6 0.000612315 0.000012637 -0.000889991 3 6 0.000263738 0.000000329 -0.000266693 4 6 -0.000141508 0.000009496 0.000461943 5 6 -0.000141513 -0.000009510 0.000461939 6 6 0.000263739 -0.000000311 -0.000266707 7 6 0.001005927 0.000108706 -0.001668521 8 6 0.001005898 -0.000108618 -0.001668518 9 1 0.000024028 -0.000000248 -0.000029677 10 1 -0.000043377 -0.000002220 0.000084561 11 1 -0.000043378 0.000002217 0.000084562 12 1 0.000024027 0.000000250 -0.000029679 13 1 0.000085379 0.000030988 -0.000125845 14 1 0.000085378 -0.000030982 -0.000125848 15 16 -0.001831668 0.000000079 0.002883249 16 8 -0.000434883 -0.000000062 0.000724290 17 8 -0.001535478 -0.000000172 0.001643827 18 1 0.000094530 0.000015978 -0.000191448 19 1 0.000094526 -0.000015967 -0.000191447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883249 RMS 0.000704628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64095 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734078 -0.744140 -0.736937 2 6 0 0.734103 0.744204 -0.736884 3 6 0 1.869759 1.416155 -0.082523 4 6 0 2.891686 0.728906 0.462678 5 6 0 2.891655 -0.729002 0.462637 6 6 0 1.869700 -1.416177 -0.082607 7 6 0 -0.247520 -1.476822 -1.292725 8 6 0 -0.247477 1.476960 -1.292604 9 1 0 1.847668 2.506253 -0.072760 10 1 0 3.739694 1.229281 0.928680 11 1 0 3.739639 -1.229440 0.928615 12 1 0 1.847563 -2.506274 -0.072906 13 1 0 -1.077738 -1.068306 -1.852998 14 1 0 -1.077720 1.068513 -1.852892 15 16 0 -1.922351 -0.000006 0.542254 16 8 0 -3.126612 0.000004 -0.184285 17 8 0 -1.440579 -0.000065 1.860728 18 1 0 -0.262048 -2.557757 -1.267242 19 1 0 -0.261968 2.557893 -1.267043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491084 3.783751 4.219157 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441429 2.129702 13 H 2.152523 2.795296 4.242036 4.934436 4.607969 14 H 2.795296 2.152523 3.455820 4.607970 4.934438 15 S 3.040835 3.040854 4.095846 4.869559 4.869541 16 O 3.970403 3.970431 5.194186 6.096702 6.096679 17 O 3.468521 3.468540 4.091484 4.610256 4.610234 18 H 2.136047 3.489491 4.662631 4.872454 4.035178 19 H 3.489490 2.136046 2.692752 4.035178 4.872454 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783751 2.953781 0.000000 9 H 3.922504 4.662940 2.633837 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570883 5.306176 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012527 4.305544 13 H 3.455820 1.081691 2.735280 4.950225 6.018662 14 H 4.242037 2.735279 1.081690 3.714009 5.565111 15 S 4.095808 2.890189 2.890213 4.568657 5.806826 16 O 5.194135 3.420355 3.420407 5.571103 7.063708 17 O 4.091439 3.680824 3.680842 4.564272 5.405111 18 H 2.692752 1.081333 4.034822 5.614435 5.931076 19 H 4.662631 4.034822 1.081333 2.424777 4.753915 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565110 3.714009 0.000000 14 H 6.018664 4.950226 2.136820 0.000000 15 S 5.806799 4.568594 2.755335 2.755332 0.000000 16 O 7.063673 5.571019 2.850224 2.850249 1.406450 17 O 5.405076 4.564197 3.881309 3.881301 1.403738 18 H 4.753914 2.424777 1.796364 3.762730 3.545838 19 H 5.931076 5.614434 3.762732 1.796364 3.545882 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.990071 4.208909 0.000000 19 H 3.990157 4.208946 5.115650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347669 0.6479973 0.6285594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5101743369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886033953907E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581425 -0.000010258 -0.000846421 2 6 0.000581423 0.000010305 -0.000846417 3 6 0.000256986 -0.000002543 -0.000271376 4 6 -0.000147544 0.000010374 0.000436102 5 6 -0.000147547 -0.000010387 0.000436094 6 6 0.000256985 0.000002563 -0.000271389 7 6 0.000912194 0.000094173 -0.001499324 8 6 0.000912177 -0.000094090 -0.001499333 9 1 0.000024517 -0.000000519 -0.000031678 10 1 -0.000043565 -0.000002304 0.000079759 11 1 -0.000043566 0.000002301 0.000079759 12 1 0.000024517 0.000000521 -0.000031680 13 1 0.000078761 0.000025880 -0.000116945 14 1 0.000078761 -0.000025874 -0.000116950 15 16 -0.001593349 0.000000082 0.002598851 16 8 -0.000399989 -0.000000065 0.000696763 17 8 -0.001499783 -0.000000168 0.001537688 18 1 0.000083800 0.000013228 -0.000166751 19 1 0.000083797 -0.000013218 -0.000166751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598851 RMS 0.000644456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88524 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739239 -0.744158 -0.744495 2 6 0 0.739265 0.744223 -0.744442 3 6 0 1.871995 1.416228 -0.085042 4 6 0 2.890417 0.728932 0.466600 5 6 0 2.890386 -0.729028 0.466559 6 6 0 1.871936 -1.416249 -0.085126 7 6 0 -0.239565 -1.476054 -1.305872 8 6 0 -0.239523 1.476192 -1.305751 9 1 0 1.850306 2.506331 -0.076285 10 1 0 3.735728 1.229248 0.937529 11 1 0 3.735673 -1.229408 0.937463 12 1 0 1.850200 -2.506352 -0.076431 13 1 0 -1.069634 -1.065426 -1.864748 14 1 0 -1.069616 1.065634 -1.864641 15 16 0 -1.927483 -0.000006 0.550757 16 8 0 -3.129259 0.000003 -0.179622 17 8 0 -1.450739 -0.000066 1.870990 18 1 0 -0.253468 -2.556981 -1.284289 19 1 0 -0.253388 2.557118 -1.284090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344944 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219054 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151790 2.793211 4.240182 4.933246 4.607593 14 H 2.793211 2.151790 3.455860 4.607594 4.933247 15 S 3.056607 3.056626 4.104387 4.873459 4.873441 16 O 3.979715 3.979744 5.198767 6.097987 6.097963 17 O 3.491480 3.491499 4.107616 4.620539 4.620517 18 H 2.136158 3.489255 4.662850 4.873074 4.036174 19 H 3.489254 2.136158 2.693808 4.036174 4.873074 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952246 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455860 1.081652 2.731554 4.947939 6.017457 14 H 4.240183 2.731553 1.081652 3.714805 5.565093 15 S 4.104349 2.911160 2.911184 4.576745 5.807979 16 O 5.198716 3.434751 3.434803 5.575699 7.063081 17 O 4.107570 3.706471 3.706489 4.579389 5.411285 18 H 2.693808 1.081232 4.033254 5.614470 5.931753 19 H 4.662850 4.033255 1.081232 2.426294 4.755195 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714805 0.000000 14 H 6.017459 4.947940 2.131060 0.000000 15 S 5.807952 4.576683 2.775912 2.775909 0.000000 16 O 7.063046 5.575615 2.866503 2.866528 1.406313 17 O 5.411249 4.579314 3.903327 3.903320 1.403674 18 H 4.755195 2.426294 1.796607 3.758489 3.564806 19 H 5.931753 5.614469 3.758490 1.796606 3.564848 16 17 18 19 16 O 0.000000 17 O 2.649988 0.000000 18 H 4.003577 4.234034 0.000000 19 H 4.003663 4.234072 5.114099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229463 0.6449579 0.6273568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2013843143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914725354812E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548812 -0.000008520 -0.000799064 2 6 0.000548813 0.000008566 -0.000799065 3 6 0.000248014 -0.000005169 -0.000269139 4 6 -0.000149180 0.000011095 0.000406422 5 6 -0.000149185 -0.000011106 0.000406414 6 6 0.000248013 0.000005189 -0.000269152 7 6 0.000831578 0.000079211 -0.001352416 8 6 0.000831572 -0.000079134 -0.001352433 9 1 0.000024463 -0.000000808 -0.000032354 10 1 -0.000043029 -0.000002358 0.000074326 11 1 -0.000043029 0.000002356 0.000074325 12 1 0.000024463 0.000000810 -0.000032356 13 1 0.000072848 0.000021300 -0.000108742 14 1 0.000072848 -0.000021294 -0.000108746 15 16 -0.001400246 0.000000087 0.002358817 16 8 -0.000364592 -0.000000068 0.000659147 17 8 -0.001452404 -0.000000165 0.001436417 18 1 0.000075121 0.000010772 -0.000146200 19 1 0.000075119 -0.000010764 -0.000146202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358817 RMS 0.000591588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996314 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12953 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744502 -0.744171 -0.752221 2 6 0 0.744528 0.744237 -0.752169 3 6 0 1.874304 1.416292 -0.087735 4 6 0 2.889059 0.728954 0.470556 5 6 0 2.889027 -0.729051 0.470514 6 6 0 1.874246 -1.416313 -0.087820 7 6 0 -0.231673 -1.475363 -1.318770 8 6 0 -0.231630 1.475503 -1.318649 9 1 0 1.853116 2.506405 -0.080132 10 1 0 3.731582 1.229219 0.946499 11 1 0 3.731527 -1.229379 0.946433 12 1 0 1.853010 -2.506426 -0.080278 13 1 0 -1.061468 -1.062845 -1.876592 14 1 0 -1.061449 1.063053 -1.876486 15 16 0 -1.932412 -0.000006 0.559152 16 8 0 -3.131862 0.000003 -0.174869 17 8 0 -1.461370 -0.000068 1.881409 18 1 0 -0.245072 -2.556266 -1.300569 19 1 0 -0.244992 2.556405 -1.300370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440003 3.673866 4.218966 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089327 2.184327 11 H 3.470327 3.962647 3.393870 2.184327 1.089327 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791325 4.238501 4.932171 4.607248 14 H 2.791325 2.151113 3.455873 4.607249 4.932172 15 S 3.072353 3.072371 4.112840 4.877071 4.877053 16 O 3.989151 3.989179 5.203380 6.099133 6.099110 17 O 3.515049 3.515068 4.124357 4.631221 4.631198 18 H 2.136265 3.489036 4.663040 4.873636 4.037082 19 H 3.489035 2.136265 2.694765 4.037082 4.873636 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783154 2.950866 0.000000 9 H 3.922783 4.662086 2.634929 0.000000 10 H 3.393871 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305997 4.305618 2.458598 12 H 1.090345 2.634930 4.662086 5.012830 4.305618 13 H 3.455873 1.081618 2.728212 4.945868 6.016372 14 H 4.238501 2.728211 1.081617 3.715487 5.565070 15 S 4.112803 2.931857 2.931880 4.584866 5.808775 16 O 5.203330 3.449103 3.449155 5.580414 7.062245 17 O 4.124311 3.732264 3.732283 4.595200 5.417744 18 H 2.694765 1.081139 4.031832 5.614490 5.932368 19 H 4.663039 4.031832 1.081139 2.427661 4.756362 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715488 0.000000 14 H 6.016373 4.945869 2.125898 0.000000 15 S 5.808748 4.584805 2.796608 2.796605 0.000000 16 O 7.062209 5.580329 2.883060 2.883086 1.406223 17 O 5.417708 4.595123 3.925811 3.925804 1.403655 18 H 4.756362 2.427662 1.796834 3.754681 3.583315 19 H 5.932368 5.614489 3.754682 1.796834 3.583357 16 17 18 19 16 O 0.000000 17 O 2.649306 0.000000 18 H 4.016873 4.258933 0.000000 19 H 4.016959 4.258973 5.112671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112425 0.6419330 0.6261410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8931089855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941165170332E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515727 -0.000007258 -0.000749792 2 6 0.000515729 0.000007304 -0.000749794 3 6 0.000237197 -0.000007356 -0.000261407 4 6 -0.000146933 0.000011589 0.000374264 5 6 -0.000146936 -0.000011598 0.000374254 6 6 0.000237194 0.000007376 -0.000261418 7 6 0.000762106 0.000065538 -0.001225220 8 6 0.000762108 -0.000065467 -0.001225244 9 1 0.000023927 -0.000001073 -0.000031943 10 1 -0.000041852 -0.000002382 0.000068517 11 1 -0.000041853 0.000002379 0.000068516 12 1 0.000023927 0.000001075 -0.000031945 13 1 0.000067655 0.000017385 -0.000101325 14 1 0.000067656 -0.000017379 -0.000101330 15 16 -0.001245623 0.000000092 0.002156862 16 8 -0.000329172 -0.000000070 0.000614439 17 8 -0.001396857 -0.000000162 0.001340830 18 1 0.000068000 0.000008702 -0.000129131 19 1 0.000067999 -0.000008694 -0.000129133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156862 RMS 0.000544987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247501 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37384 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749839 -0.744182 -0.760058 2 6 0 0.749865 0.744248 -0.760005 3 6 0 1.876667 1.416348 -0.090554 4 6 0 2.887642 0.728974 0.474492 5 6 0 2.887610 -0.729071 0.474450 6 6 0 1.876608 -1.416369 -0.090639 7 6 0 -0.223818 -1.474752 -1.331454 8 6 0 -0.223776 1.474892 -1.331334 9 1 0 1.856051 2.506471 -0.084195 10 1 0 3.727316 1.229194 0.955482 11 1 0 3.727261 -1.229354 0.955416 12 1 0 1.855945 -2.506492 -0.084342 13 1 0 -1.053224 -1.060545 -1.888539 14 1 0 -1.053206 1.060754 -1.888434 15 16 0 -1.937196 -0.000005 0.567482 16 8 0 -3.134393 0.000002 -0.170104 17 8 0 -1.472401 -0.000069 1.891963 18 1 0 -0.236799 -2.555621 -1.316200 19 1 0 -0.236719 2.555760 -1.316002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150487 2.789623 4.236982 4.931199 4.606927 14 H 2.789623 2.150487 3.455861 4.606927 4.931200 15 S 3.088093 3.088111 4.121240 4.880484 4.880466 16 O 3.998639 3.998668 5.207983 6.100148 6.100125 17 O 3.539105 3.539125 4.141602 4.642274 4.642250 18 H 2.136366 3.488838 4.663205 4.874143 4.037901 19 H 3.488838 2.136366 2.695623 4.037901 4.874143 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949645 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571763 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725235 4.944001 6.015391 14 H 4.236982 2.725234 1.081585 3.716067 5.565036 15 S 4.121203 2.952372 2.952394 4.593020 5.809318 16 O 5.207932 3.463392 3.463444 5.585186 7.061226 17 O 4.141555 3.758200 3.758220 4.611566 5.424495 18 H 2.695624 1.081054 4.030563 5.614502 5.932922 19 H 4.663205 4.030563 1.081054 2.428882 4.757415 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716068 0.000000 14 H 6.015392 4.944002 2.121299 0.000000 15 S 5.809292 4.592959 2.817479 2.817476 0.000000 16 O 7.061190 5.585100 2.899835 2.899860 1.406169 17 O 5.424459 4.611489 3.948736 3.948730 1.403668 18 H 4.757415 2.428882 1.797046 3.751285 3.601497 19 H 5.932922 5.614502 3.751286 1.797046 3.601538 16 17 18 19 16 O 0.000000 17 O 2.648459 0.000000 18 H 4.029988 4.283675 0.000000 19 H 4.030074 4.283715 5.111381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996601 0.6389207 0.6249095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5854818925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965584132342E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483087 -0.000006375 -0.000700215 2 6 0.000483093 0.000006419 -0.000700224 3 6 0.000225038 -0.000009035 -0.000249761 4 6 -0.000141498 0.000011826 0.000340979 5 6 -0.000141505 -0.000011832 0.000340975 6 6 0.000225034 0.000009054 -0.000249770 7 6 0.000702079 0.000053834 -0.001115117 8 6 0.000702086 -0.000053767 -0.001115143 9 1 0.000023005 -0.000001284 -0.000030716 10 1 -0.000040150 -0.000002373 0.000062568 11 1 -0.000040151 0.000002372 0.000062568 12 1 0.000023005 0.000001285 -0.000030716 13 1 0.000063141 0.000014136 -0.000094692 14 1 0.000063141 -0.000014130 -0.000094694 15 16 -0.001122807 0.000000086 0.001986787 16 8 -0.000294325 -0.000000072 0.000565498 17 8 -0.001336435 -0.000000149 0.001251541 18 1 0.000062081 0.000007018 -0.000114933 19 1 0.000062081 -0.000007011 -0.000114937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986787 RMS 0.000503785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516185 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61814 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755226 -0.744190 -0.767954 2 6 0 0.755252 0.744256 -0.767901 3 6 0 1.879065 1.416395 -0.093454 4 6 0 2.886196 0.728992 0.478360 5 6 0 2.886165 -0.729089 0.478319 6 6 0 1.879006 -1.416416 -0.093539 7 6 0 -0.215981 -1.474217 -1.343958 8 6 0 -0.215939 1.474358 -1.343838 9 1 0 1.859066 2.506530 -0.088380 10 1 0 3.722988 1.229171 0.964382 11 1 0 3.722932 -1.229332 0.964316 12 1 0 1.858960 -2.506550 -0.088526 13 1 0 -1.044887 -1.058499 -1.900604 14 1 0 -1.044869 1.058709 -1.900499 15 16 0 -1.941890 -0.000005 0.575789 16 8 0 -3.136829 0.000002 -0.165394 17 8 0 -1.483773 -0.000070 1.902633 18 1 0 -0.228604 -2.555045 -1.331291 19 1 0 -0.228524 2.555185 -1.331093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674128 8 C 2.489329 1.344606 2.440464 3.674129 4.218825 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962669 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149906 2.788090 4.235610 4.930316 4.606621 14 H 2.788090 2.149906 3.455827 4.606621 4.930317 15 S 3.103851 3.103869 4.129621 4.883784 4.883767 16 O 4.008116 4.008145 5.212536 6.101039 6.101016 17 O 3.563547 3.563567 4.159257 4.653678 4.653654 18 H 2.136461 3.488662 4.663351 4.874599 4.038637 19 H 3.488662 2.136461 2.696391 4.038637 4.874598 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948575 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305867 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722592 4.942321 6.014500 14 H 4.235610 2.722592 1.081555 3.716557 5.564985 15 S 4.129584 2.972792 2.972814 4.601207 5.809709 16 O 5.212485 3.477598 3.477651 5.589953 7.060052 17 O 4.159209 3.784278 3.784299 4.628363 5.431548 18 H 2.696391 1.080976 4.029442 5.614510 5.933420 19 H 4.663350 4.029442 1.080976 2.429966 4.758357 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716558 0.000000 14 H 6.014501 4.942321 2.117208 0.000000 15 S 5.809683 4.601146 2.838582 2.838578 0.000000 16 O 7.060016 5.589867 2.916779 2.916805 1.406140 17 O 5.431511 4.628285 3.972090 3.972086 1.403704 18 H 4.758357 2.429967 1.797243 3.748266 3.619466 19 H 5.933420 5.614510 3.748267 1.797243 3.619505 16 17 18 19 16 O 0.000000 17 O 2.647513 0.000000 18 H 4.042938 4.308318 0.000000 19 H 4.043026 4.308360 5.110230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882031 0.6359181 0.6236595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2785824430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988187402868E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451611 -0.000005767 -0.000651715 2 6 0.000451615 0.000005810 -0.000651720 3 6 0.000212041 -0.000010214 -0.000235655 4 6 -0.000133622 0.000011783 0.000307759 5 6 -0.000133624 -0.000011788 0.000307752 6 6 0.000212035 0.000010233 -0.000235659 7 6 0.000650023 0.000044179 -0.001019618 8 6 0.000650034 -0.000044118 -0.001019650 9 1 0.000021812 -0.000001426 -0.000028945 10 1 -0.000038061 -0.000002335 0.000056701 11 1 -0.000038061 0.000002334 0.000056699 12 1 0.000021812 0.000001428 -0.000028946 13 1 0.000059239 0.000011481 -0.000088784 14 1 0.000059242 -0.000011477 -0.000088790 15 16 -0.001025518 0.000000088 0.001842839 16 8 -0.000260714 -0.000000068 0.000514913 17 8 -0.001274078 -0.000000150 0.001168981 18 1 0.000057108 0.000005674 -0.000103080 19 1 0.000057108 -0.000005668 -0.000103082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842839 RMS 0.000467277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86245 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760646 -0.744196 -0.775869 2 6 0 0.760672 0.744262 -0.775816 3 6 0 1.881482 1.416435 -0.096396 4 6 0 2.884751 0.729007 0.482121 5 6 0 2.884720 -0.729104 0.482080 6 6 0 1.881423 -1.416455 -0.096481 7 6 0 -0.208144 -1.473751 -1.356314 8 6 0 -0.208101 1.473892 -1.356194 9 1 0 1.862119 2.506579 -0.092601 10 1 0 3.718650 1.229151 0.973117 11 1 0 3.718594 -1.229312 0.973051 12 1 0 1.862013 -2.506599 -0.092748 13 1 0 -1.036438 -1.056680 -1.912803 14 1 0 -1.036419 1.056890 -1.912699 15 16 0 -1.946542 -0.000004 0.584109 16 8 0 -3.139148 0.000001 -0.160796 17 8 0 -1.495436 -0.000072 1.913404 18 1 0 -0.220449 -2.554534 -1.345933 19 1 0 -0.220369 2.554675 -1.345735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 8 C 2.489009 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149366 2.786707 4.234370 4.929509 4.606326 14 H 2.786707 2.149366 3.455774 4.606327 4.929510 15 S 3.119652 3.119670 4.138014 4.887050 4.887032 16 O 4.017529 4.017559 5.217007 6.101816 6.101792 17 O 3.588289 3.588310 4.177244 4.665423 4.665398 18 H 2.136550 3.488508 4.663480 4.875007 4.039294 19 H 3.488508 2.136550 2.697076 4.039294 4.875007 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572194 5.305812 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 3.455774 1.081526 2.720249 4.940808 6.013686 14 H 4.234370 2.720248 1.081526 3.716971 5.564916 15 S 4.137977 2.993192 2.993213 4.609425 5.810039 16 O 5.216955 3.491704 3.491757 5.594664 7.058751 17 O 4.177195 3.810499 3.810521 4.645486 5.438917 18 H 2.697076 1.080903 4.028458 5.614516 5.933866 19 H 4.663480 4.028458 1.080903 2.430929 4.759198 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716972 0.000000 14 H 6.013687 4.940808 2.113571 0.000000 15 S 5.810012 4.609365 2.859969 2.859966 0.000000 16 O 7.058715 5.594577 2.933854 2.933880 1.406127 17 O 5.438879 4.645406 3.995868 3.995865 1.403753 18 H 4.759198 2.430930 1.797427 3.745586 3.637317 19 H 5.933866 5.614516 3.745587 1.797427 3.637356 16 17 18 19 16 O 0.000000 17 O 2.646525 0.000000 18 H 4.055737 4.332914 0.000000 19 H 4.055824 4.332957 5.109209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768754 0.6329221 0.6223881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9724545307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100916055655E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421772 -0.000005385 -0.000605361 2 6 0.000421775 0.000005427 -0.000605366 3 6 0.000198791 -0.000010947 -0.000220381 4 6 -0.000124090 0.000011513 0.000275619 5 6 -0.000124093 -0.000011518 0.000275610 6 6 0.000198788 0.000010967 -0.000220392 7 6 0.000604723 0.000036387 -0.000936526 8 6 0.000604740 -0.000036330 -0.000936566 9 1 0.000020448 -0.000001501 -0.000026870 10 1 -0.000035717 -0.000002273 0.000051073 11 1 -0.000035717 0.000002271 0.000051071 12 1 0.000020446 0.000001503 -0.000026872 13 1 0.000055871 0.000009329 -0.000083514 14 1 0.000055873 -0.000009323 -0.000083520 15 16 -0.000948221 0.000000106 0.001720022 16 8 -0.000228858 -0.000000075 0.000464950 17 8 -0.001212303 -0.000000156 0.001093258 18 1 0.000052883 0.000004612 -0.000093115 19 1 0.000052886 -0.000004606 -0.000093120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720022 RMS 0.000434901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991692 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10676 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766084 -0.744200 -0.783770 2 6 0 0.766111 0.744267 -0.783717 3 6 0 1.883906 1.416467 -0.099351 4 6 0 2.883332 0.729021 0.485742 5 6 0 2.883300 -0.729118 0.485701 6 6 0 1.883847 -1.416487 -0.099436 7 6 0 -0.200292 -1.473346 -1.368544 8 6 0 -0.200249 1.473489 -1.368425 9 1 0 1.865177 2.506621 -0.096794 10 1 0 3.714348 1.229133 0.981624 11 1 0 3.714293 -1.229294 0.981557 12 1 0 1.865071 -2.506640 -0.096942 13 1 0 -1.027861 -1.055061 -1.925149 14 1 0 -1.027841 1.055272 -1.925046 15 16 0 -1.951192 -0.000004 0.592470 16 8 0 -3.141336 0.000000 -0.156354 17 8 0 -1.507352 -0.000073 1.924266 18 1 0 -0.212309 -2.554082 -1.360199 19 1 0 -0.212229 2.554224 -1.360003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148865 2.785459 4.233247 4.928770 4.606041 14 H 2.785459 2.148865 3.455705 4.606041 4.928770 15 S 3.135515 3.135533 4.146443 4.890346 4.890329 16 O 4.026837 4.026867 5.221368 6.102489 6.102466 17 O 3.613266 3.613287 4.195503 4.677502 4.677478 18 H 2.136633 3.488373 4.663595 4.875373 4.039881 19 H 3.488372 2.136633 2.697687 4.039881 4.875372 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946835 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718170 4.939446 6.012937 14 H 4.233247 2.718169 1.081499 3.717320 5.564829 15 S 4.146407 3.013630 3.013651 4.617675 5.810384 16 O 5.221316 3.505694 3.505749 5.599273 7.057348 17 O 4.195453 3.836865 3.836889 4.662848 5.446620 18 H 2.697688 1.080835 4.027597 5.614522 5.934264 19 H 4.663595 4.027597 1.080835 2.431785 4.759946 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717321 0.000000 14 H 6.012938 4.939446 2.110334 0.000000 15 S 5.810358 4.617616 2.881683 2.881679 0.000000 16 O 7.057312 5.599186 2.951028 2.951056 1.406123 17 O 5.446582 4.662767 4.020063 4.020061 1.403807 18 H 4.759946 2.431785 1.797597 3.743205 3.655126 19 H 5.934264 5.614521 3.743206 1.797597 3.655164 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 4.068387 4.357500 0.000000 19 H 4.068476 4.357546 5.108306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656820 0.6299299 0.6210927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6671317028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102867356123E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393934 -0.000005168 -0.000561890 2 6 0.000393942 0.000005208 -0.000561901 3 6 0.000185793 -0.000011318 -0.000205043 4 6 -0.000113636 0.000011062 0.000245361 5 6 -0.000113637 -0.000011066 0.000245351 6 6 0.000185790 0.000011336 -0.000205053 7 6 0.000565147 0.000030174 -0.000863978 8 6 0.000565170 -0.000030119 -0.000864020 9 1 0.000019014 -0.000001516 -0.000024685 10 1 -0.000033242 -0.000002189 0.000045806 11 1 -0.000033242 0.000002188 0.000045805 12 1 0.000019014 0.000001518 -0.000024687 13 1 0.000052951 0.000007586 -0.000078784 14 1 0.000052954 -0.000007581 -0.000078789 15 16 -0.000886140 0.000000114 0.001614098 16 8 -0.000199272 -0.000000078 0.000417380 17 8 -0.001153061 -0.000000155 0.001024380 18 1 0.000049259 0.000003774 -0.000084672 19 1 0.000049261 -0.000003769 -0.000084677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614098 RMS 0.000406190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165796 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35107 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771530 -0.744202 -0.791630 2 6 0 0.771556 0.744270 -0.791577 3 6 0 1.886329 1.416493 -0.102296 4 6 0 2.881959 0.729033 0.489200 5 6 0 2.881927 -0.729130 0.489158 6 6 0 1.886270 -1.416513 -0.102381 7 6 0 -0.192417 -1.472996 -1.380667 8 6 0 -0.192374 1.473139 -1.380549 9 1 0 1.868213 2.506654 -0.100910 10 1 0 3.710120 1.229116 0.989853 11 1 0 3.710065 -1.229278 0.989786 12 1 0 1.868107 -2.506673 -0.101058 13 1 0 -1.019146 -1.053620 -1.937648 14 1 0 -1.019127 1.053831 -1.937546 15 16 0 -1.955870 -0.000003 0.600891 16 8 0 -3.143382 -0.000001 -0.152098 17 8 0 -1.519493 -0.000075 1.935208 18 1 0 -0.204165 -2.553684 -1.374148 19 1 0 -0.204084 2.553827 -1.373952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148399 2.784331 4.232229 4.928089 4.605763 14 H 2.784331 2.148398 3.455624 4.605763 4.928089 15 S 3.151452 3.151470 4.154928 4.893726 4.893709 16 O 4.036009 4.036038 5.225602 6.103071 6.103047 17 O 3.638428 3.638449 4.213990 4.689916 4.689891 18 H 2.136710 3.488254 4.663698 4.875700 4.040404 19 H 3.488254 2.136710 2.698233 4.040404 4.875700 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782138 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716326 4.938218 6.012247 14 H 4.232229 2.716325 1.081474 3.717614 5.564725 15 S 4.154892 3.034147 3.034167 4.625956 5.810806 16 O 5.225550 3.519558 3.519614 5.603751 7.055868 17 O 4.213940 3.863374 3.863399 4.680387 5.454674 18 H 2.698233 1.080772 4.026846 5.614526 5.934619 19 H 4.663698 4.026846 1.080772 2.432545 4.760612 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717615 0.000000 14 H 6.012247 4.938218 2.107451 0.000000 15 S 5.810781 4.625897 2.903746 2.903742 0.000000 16 O 7.055831 5.603662 2.968278 2.968307 1.406121 17 O 5.454635 4.680305 4.044665 4.044664 1.403861 18 H 4.760612 2.432545 1.797754 3.741089 3.672946 19 H 5.934619 5.614526 3.741090 1.797754 3.672984 16 17 18 19 16 O 0.000000 17 O 2.644591 0.000000 18 H 4.080895 4.382105 0.000000 19 H 4.080985 4.382153 5.107511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546289 0.6269394 0.6197708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3626546089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104688290667E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368346 -0.000005063 -0.000521863 2 6 0.000368353 0.000005101 -0.000521873 3 6 0.000173418 -0.000011405 -0.000190317 4 6 -0.000102852 0.000010482 0.000217464 5 6 -0.000102853 -0.000010485 0.000217455 6 6 0.000173415 0.000011422 -0.000190326 7 6 0.000530424 0.000025249 -0.000800379 8 6 0.000530449 -0.000025198 -0.000800423 9 1 0.000017594 -0.000001487 -0.000022537 10 1 -0.000030754 -0.000002091 0.000040990 11 1 -0.000030754 0.000002090 0.000040989 12 1 0.000017593 0.000001489 -0.000022539 13 1 0.000050414 0.000006173 -0.000074513 14 1 0.000050418 -0.000006168 -0.000074518 15 16 -0.000835479 0.000000121 0.001521753 16 8 -0.000172250 -0.000000079 0.000373477 17 8 -0.001097729 -0.000000155 0.000962093 18 1 0.000046122 0.000003109 -0.000077464 19 1 0.000046125 -0.000003105 -0.000077469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521753 RMS 0.000380747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59538 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776974 -0.744203 -0.799432 2 6 0 0.777000 0.744271 -0.799379 3 6 0 1.888744 1.416514 -0.105216 4 6 0 2.880649 0.729043 0.492478 5 6 0 2.880617 -0.729141 0.492436 6 6 0 1.888685 -1.416534 -0.105301 7 6 0 -0.184512 -1.472694 -1.392693 8 6 0 -0.184469 1.472838 -1.392575 9 1 0 1.871212 2.506680 -0.104919 10 1 0 3.705995 1.229101 0.997774 11 1 0 3.705940 -1.229263 0.997707 12 1 0 1.871106 -2.506699 -0.105067 13 1 0 -1.010290 -1.052335 -1.950298 14 1 0 -1.010270 1.052548 -1.950198 15 16 0 -1.960595 -0.000002 0.609382 16 8 0 -3.145280 -0.000001 -0.148044 17 8 0 -1.531842 -0.000077 1.946222 18 1 0 -0.196004 -2.553334 -1.387818 19 1 0 -0.195922 2.553478 -1.387624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129750 13 H 2.147965 2.783311 4.231306 4.927461 4.605493 14 H 2.783310 2.147965 3.455534 4.605493 4.927461 15 S 3.167471 3.167488 4.163482 4.897225 4.897209 16 O 4.045024 4.045054 5.229699 6.103572 6.103548 17 O 3.663737 3.663759 4.232675 4.702665 4.702640 18 H 2.136783 3.488151 4.663790 4.875993 4.040870 19 H 3.488151 2.136782 2.698720 4.040870 4.875993 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455534 1.081450 2.714689 4.937111 6.011608 14 H 4.231306 2.714689 1.081450 3.717861 5.564609 15 S 4.163447 3.054766 3.054786 4.634266 5.811350 16 O 5.229646 3.533287 3.533344 5.608075 7.054330 17 O 4.232624 3.890019 3.890046 4.698061 5.463092 18 H 2.698721 1.080712 4.026191 5.614530 5.934936 19 H 4.663790 4.026191 1.080712 2.433221 4.761204 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011609 4.937111 2.104883 0.000000 15 S 5.811325 4.634209 2.926166 2.926162 0.000000 16 O 7.054293 5.607986 2.985583 2.985613 1.406120 17 O 5.463052 4.697977 4.069660 4.069661 1.403913 18 H 4.761204 2.433221 1.797900 3.739209 3.690812 19 H 5.934936 5.614530 3.739210 1.797900 3.690849 16 17 18 19 16 O 0.000000 17 O 2.643697 0.000000 18 H 4.093260 4.406746 0.000000 19 H 4.093352 4.406796 5.106812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437234 0.6239488 0.6184206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0590801585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106393239371E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345112 -0.000005030 -0.000485518 2 6 0.000345120 0.000005066 -0.000485529 3 6 0.000161956 -0.000011286 -0.000176702 4 6 -0.000092231 0.000009820 0.000192228 5 6 -0.000092233 -0.000009822 0.000192220 6 6 0.000161953 0.000011302 -0.000176710 7 6 0.000499849 0.000021355 -0.000744441 8 6 0.000499878 -0.000021307 -0.000744488 9 1 0.000016243 -0.000001431 -0.000020519 10 1 -0.000028343 -0.000001986 0.000036662 11 1 -0.000028343 0.000001985 0.000036661 12 1 0.000016243 0.000001433 -0.000020521 13 1 0.000048193 0.000005028 -0.000070626 14 1 0.000048196 -0.000005024 -0.000070631 15 16 -0.000793294 0.000000129 0.001440409 16 8 -0.000147952 -0.000000081 0.000334004 17 8 -0.001047115 -0.000000156 0.000906039 18 1 0.000043383 0.000002583 -0.000071266 19 1 0.000043386 -0.000002578 -0.000071272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440409 RMS 0.000358219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004381068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83969 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782414 -0.744202 -0.807164 2 6 0 0.782440 0.744272 -0.807112 3 6 0 1.891151 1.416530 -0.108104 4 6 0 2.879414 0.729053 0.495570 5 6 0 2.879382 -0.729150 0.495528 6 6 0 1.891092 -1.416549 -0.108189 7 6 0 -0.176576 -1.472434 -1.404627 8 6 0 -0.176532 1.472579 -1.404510 9 1 0 1.874162 2.506699 -0.108803 10 1 0 3.701993 1.229087 1.005371 11 1 0 3.701938 -1.229249 1.005304 12 1 0 1.874055 -2.506717 -0.108951 13 1 0 -1.001293 -1.051191 -1.963092 14 1 0 -1.001272 1.051404 -1.962993 15 16 0 -1.965380 -0.000002 0.617945 16 8 0 -3.147031 -0.000002 -0.144198 17 8 0 -1.544386 -0.000079 1.957298 18 1 0 -0.187821 -2.553026 -1.401240 19 1 0 -0.187739 2.553172 -1.401046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147562 2.782387 4.230468 4.926882 4.605232 14 H 2.782387 2.147562 3.455436 4.605232 4.926883 15 S 3.183573 3.183590 4.172114 4.900869 4.900853 16 O 4.053874 4.053905 5.233655 6.104004 6.103979 17 O 3.689169 3.689193 4.251539 4.715749 4.715723 18 H 2.136850 3.488061 4.663872 4.876255 4.041286 19 H 3.488061 2.136849 2.699155 4.041286 4.876255 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305621 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713237 4.936113 6.011019 14 H 4.230468 2.713237 1.081428 3.718067 5.564482 15 S 4.172080 3.075496 3.075515 4.642606 5.812045 16 O 5.233601 3.546877 3.546935 5.612235 7.052751 17 O 4.251486 3.916794 3.916823 4.715843 5.471884 18 H 2.699155 1.080657 4.025622 5.614534 5.935218 19 H 4.663872 4.025622 1.080657 2.433822 4.761729 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718068 0.000000 14 H 6.011019 4.936113 2.102595 0.000000 15 S 5.812020 4.642549 2.948935 2.948932 0.000000 16 O 7.052714 5.612145 3.002926 3.002957 1.406116 17 O 5.471843 4.715757 4.095028 4.095030 1.403959 18 H 4.761729 2.433822 1.798034 3.737538 3.708741 19 H 5.935218 5.614533 3.737538 1.798034 3.708777 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.105485 4.431432 0.000000 19 H 4.105578 4.431485 5.106198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329732 0.6209574 0.6170403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7564850908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107995316874E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324235 -0.000005042 -0.000452888 2 6 0.000324243 0.000005077 -0.000452899 3 6 0.000151579 -0.000011030 -0.000164451 4 6 -0.000082143 0.000009141 0.000169755 5 6 -0.000082143 -0.000009143 0.000169746 6 6 0.000151575 0.000011045 -0.000164457 7 6 0.000472821 0.000018290 -0.000695124 8 6 0.000472852 -0.000018245 -0.000695172 9 1 0.000015003 -0.000001357 -0.000018696 10 1 -0.000026067 -0.000001878 0.000032824 11 1 -0.000026067 0.000001877 0.000032822 12 1 0.000015003 0.000001358 -0.000018698 13 1 0.000046241 0.000004096 -0.000067064 14 1 0.000046244 -0.000004092 -0.000067070 15 16 -0.000757395 0.000000139 0.001368197 16 8 -0.000126386 -0.000000084 0.000299269 17 8 -0.001001546 -0.000000158 0.000855696 18 1 0.000040974 0.000002159 -0.000065894 19 1 0.000040977 -0.000002155 -0.000065899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368197 RMS 0.000338285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08399 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787846 -0.744201 -0.814820 2 6 0 0.787872 0.744270 -0.814768 3 6 0 1.893548 1.416541 -0.110957 4 6 0 2.878261 0.729061 0.498473 5 6 0 2.878229 -0.729158 0.498431 6 6 0 1.893489 -1.416560 -0.111042 7 6 0 -0.168610 -1.472210 -1.416472 8 6 0 -0.168566 1.472356 -1.416356 9 1 0 1.877060 2.506712 -0.112558 10 1 0 3.698124 1.229074 1.012641 11 1 0 3.698069 -1.229237 1.012573 12 1 0 1.876954 -2.506730 -0.112706 13 1 0 -0.992160 -1.050171 -1.976016 14 1 0 -0.992139 1.050385 -1.975917 15 16 0 -1.970229 -0.000001 0.626580 16 8 0 -3.148638 -0.000004 -0.140555 17 8 0 -1.557120 -0.000081 1.968429 18 1 0 -0.179617 -2.552756 -1.414432 19 1 0 -0.179534 2.552902 -1.414239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.147187 2.781552 4.229707 4.926350 4.604981 14 H 2.781551 2.147187 3.455335 4.604981 4.926350 15 S 3.199757 3.199773 4.180828 4.904671 4.904655 16 O 4.062557 4.062588 5.237472 6.104376 6.104351 17 O 3.714708 3.714732 4.270570 4.729167 4.729140 18 H 2.136912 3.487982 4.663945 4.876489 4.041655 19 H 3.487982 2.136912 2.699543 4.041655 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923307 4.660127 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305730 13 H 3.455335 1.081407 2.711949 4.935212 6.010474 14 H 4.229707 2.711948 1.081407 3.718239 5.564349 15 S 4.180794 3.096335 3.096354 4.650975 5.812908 16 O 5.237418 3.560326 3.560385 5.616231 7.051146 17 O 4.270517 3.943688 3.943719 4.733721 5.481053 18 H 2.699543 1.080605 4.025128 5.614536 5.935470 19 H 4.663944 4.025128 1.080604 2.434356 4.762195 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010474 4.935212 2.100555 0.000000 15 S 5.812883 4.650920 2.972033 2.972030 0.000000 16 O 7.051108 5.616140 3.020292 3.020324 1.406110 17 O 5.481012 4.733633 4.120742 4.120746 1.404001 18 H 4.762195 2.434356 1.798157 3.736052 3.726739 19 H 5.935470 5.614536 3.736053 1.798157 3.726774 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.117571 4.456166 0.000000 19 H 4.117667 4.456222 5.105659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223860 0.6179649 0.6156287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4549610638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109506353677E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305632 -0.000005079 -0.000423845 2 6 0.000305641 0.000005113 -0.000423857 3 6 0.000142347 -0.000010694 -0.000153645 4 6 -0.000072820 0.000008479 0.000149978 5 6 -0.000072821 -0.000008480 0.000149970 6 6 0.000142343 0.000010708 -0.000153650 7 6 0.000448848 0.000015878 -0.000651528 8 6 0.000448881 -0.000015835 -0.000651577 9 1 0.000013894 -0.000001278 -0.000017089 10 1 -0.000023972 -0.000001772 0.000029458 11 1 -0.000023971 0.000001771 0.000029457 12 1 0.000013893 0.000001280 -0.000017090 13 1 0.000044510 0.000003339 -0.000063783 14 1 0.000044514 -0.000003334 -0.000063789 15 16 -0.000726219 0.000000149 0.001303677 16 8 -0.000107439 -0.000000088 0.000269217 17 8 -0.000960946 -0.000000160 0.000810532 18 1 0.000038840 0.000001819 -0.000061215 19 1 0.000038843 -0.000001816 -0.000061220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303677 RMS 0.000320642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476168 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32830 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793270 -0.744197 -0.822399 2 6 0 0.793297 0.744268 -0.822347 3 6 0 1.895938 1.416548 -0.113776 4 6 0 2.877193 0.729068 0.501193 5 6 0 2.877162 -0.729166 0.501150 6 6 0 1.895879 -1.416567 -0.113861 7 6 0 -0.160617 -1.472017 -1.428226 8 6 0 -0.160572 1.472164 -1.428111 9 1 0 1.879908 2.506720 -0.116189 10 1 0 3.694394 1.229062 1.019590 11 1 0 3.694339 -1.229225 1.019521 12 1 0 1.879802 -2.506739 -0.116338 13 1 0 -0.982901 -1.049260 -1.989050 14 1 0 -0.982879 1.049475 -1.988953 15 16 0 -1.975143 0.000000 0.635281 16 8 0 -3.150107 -0.000005 -0.137104 17 8 0 -1.570038 -0.000083 1.979606 18 1 0 -0.171393 -2.552519 -1.427408 19 1 0 -0.171309 2.552666 -1.427217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146840 2.780795 4.229016 4.925859 4.604741 14 H 2.780794 2.146840 3.455231 4.604741 4.925859 15 S 3.216018 3.216033 4.189625 4.908634 4.908618 16 O 4.071078 4.071110 5.241158 6.104697 6.104672 17 O 3.740342 3.740368 4.289765 4.742914 4.742887 18 H 2.136969 3.487912 4.664009 4.876699 4.041985 19 H 3.487912 2.136969 2.699890 4.041985 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923321 4.659994 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 3.455231 1.081387 2.710804 4.934398 6.009972 14 H 4.229016 2.710804 1.081387 3.718381 5.564213 15 S 4.189592 3.117275 3.117294 4.659375 5.813943 16 O 5.241103 3.573636 3.573696 5.620068 7.049521 17 O 4.289710 3.970691 3.970724 4.751689 5.490599 18 H 2.699890 1.080556 4.024698 5.614538 5.935694 19 H 4.664009 4.024698 1.080556 2.434831 4.762610 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718382 0.000000 14 H 6.009972 4.934398 2.098736 0.000000 15 S 5.813919 4.659321 2.995431 2.995428 0.000000 16 O 7.049483 5.619976 3.037668 3.037702 1.406101 17 O 5.490557 4.751599 4.146774 4.146781 1.404038 18 H 4.762610 2.434831 1.798270 3.734730 3.744804 19 H 5.935694 5.614538 3.734730 1.798270 3.744838 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 4.129522 4.480947 0.000000 19 H 4.129619 4.481006 5.105185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119688 0.6149714 0.6141852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1546104811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110936880045E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289138 -0.000005117 -0.000398120 2 6 0.000289154 0.000005148 -0.000398143 3 6 0.000134253 -0.000010319 -0.000144257 4 6 -0.000064394 0.000007866 0.000132725 5 6 -0.000064398 -0.000007863 0.000132723 6 6 0.000134250 0.000010331 -0.000144260 7 6 0.000427518 0.000013983 -0.000612913 8 6 0.000427543 -0.000013943 -0.000612947 9 1 0.000012917 -0.000001201 -0.000015697 10 1 -0.000022082 -0.000001673 0.000026526 11 1 -0.000022082 0.000001673 0.000026527 12 1 0.000012919 0.000001202 -0.000015697 13 1 0.000042962 0.000002722 -0.000060749 14 1 0.000042965 -0.000002718 -0.000060753 15 16 -0.000698659 0.000000156 0.001245749 16 8 -0.000090902 -0.000000084 0.000243554 17 8 -0.000924976 -0.000000167 0.000769965 18 1 0.000036936 0.000001545 -0.000057115 19 1 0.000036937 -0.000001542 -0.000057118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245749 RMS 0.000305008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57261 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798687 -0.744193 -0.829901 2 6 0 0.798714 0.744264 -0.829849 3 6 0 1.898323 1.416552 -0.116565 4 6 0 2.876210 0.729075 0.503736 5 6 0 2.876179 -0.729172 0.503694 6 6 0 1.898264 -1.416571 -0.116650 7 6 0 -0.152598 -1.471852 -1.439890 8 6 0 -0.152553 1.471999 -1.439776 9 1 0 1.882711 2.506725 -0.119706 10 1 0 3.690800 1.229051 1.026232 11 1 0 3.690745 -1.229214 1.026164 12 1 0 1.882604 -2.506742 -0.119855 13 1 0 -0.973526 -1.048447 -2.002177 14 1 0 -0.973503 1.048663 -2.002081 15 16 0 -1.980119 0.000002 0.644040 16 8 0 -3.151446 -0.000006 -0.133830 17 8 0 -1.583138 -0.000086 1.990821 18 1 0 -0.163154 -2.552310 -1.440180 19 1 0 -0.163069 2.552458 -1.439990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780108 4.228389 4.925409 4.604514 14 H 2.780107 2.146518 3.455126 4.604514 4.925409 15 S 3.232350 3.232366 4.198505 4.912755 4.912740 16 O 4.079446 4.079479 5.244721 6.104973 6.104947 17 O 3.766066 3.766093 4.309119 4.756982 4.756954 18 H 2.137023 3.487850 4.664066 4.876887 4.042279 19 H 3.487849 2.137022 2.700199 4.042279 4.876887 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933663 6.009509 14 H 4.228388 2.709786 1.081369 3.718499 5.564076 15 S 4.198473 3.138303 3.138321 4.667807 5.815149 16 O 5.244666 3.586811 3.586872 5.623756 7.047883 17 O 4.309063 3.997789 3.997824 4.769751 5.500512 18 H 2.700199 1.080510 4.024324 5.614539 5.935895 19 H 4.664066 4.024324 1.080510 2.435253 4.762979 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009509 4.933663 2.097111 0.000000 15 S 5.815125 4.667754 3.019095 3.019092 0.000000 16 O 7.047845 5.623663 3.055043 3.055078 1.406090 17 O 5.500469 4.769659 4.173095 4.173103 1.404070 18 H 4.762979 2.435253 1.798373 3.733552 3.762928 19 H 5.935895 5.614538 3.733552 1.798374 3.762962 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.141340 4.505771 0.000000 19 H 4.141440 4.505833 5.104768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017275 0.6127096 0.6119777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8555422849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112296139063E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274591 -0.000005153 -0.000375438 2 6 0.000274596 0.000005180 -0.000375446 3 6 0.000127178 -0.000009933 -0.000136145 4 6 -0.000056896 0.000007293 0.000117758 5 6 -0.000056898 -0.000007290 0.000117755 6 6 0.000127174 0.000009948 -0.000136148 7 6 0.000408417 0.000012488 -0.000578560 8 6 0.000408444 -0.000012450 -0.000578602 9 1 0.000012075 -0.000001130 -0.000014505 10 1 -0.000020397 -0.000001579 0.000023995 11 1 -0.000020397 0.000001579 0.000023993 12 1 0.000012075 0.000001132 -0.000014507 13 1 0.000041566 0.000002223 -0.000057934 14 1 0.000041568 -0.000002219 -0.000057938 15 16 -0.000673942 0.000000165 0.001193532 16 8 -0.000076521 -0.000000092 0.000221796 17 8 -0.000893103 -0.000000165 0.000733438 18 1 0.000035233 0.000001324 -0.000053519 19 1 0.000035237 -0.000001321 -0.000053525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193532 RMS 0.000291113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542270 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81692 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804100 -0.744188 -0.837331 2 6 0 0.804127 0.744259 -0.837279 3 6 0 1.900707 1.416553 -0.119329 4 6 0 2.875310 0.729080 0.506114 5 6 0 2.875278 -0.729177 0.506072 6 6 0 1.900647 -1.416571 -0.119415 7 6 0 -0.144560 -1.471709 -1.451462 8 6 0 -0.144514 1.471857 -1.451348 9 1 0 1.885474 2.506725 -0.123124 10 1 0 3.687337 1.229041 1.032588 11 1 0 3.687282 -1.229204 1.032519 12 1 0 1.885367 -2.506743 -0.123273 13 1 0 -0.964046 -1.047719 -2.015374 14 1 0 -0.964023 1.047936 -2.015279 15 16 0 -1.985151 0.000003 0.652850 16 8 0 -3.152662 -0.000007 -0.130714 17 8 0 -1.596416 -0.000088 2.002064 18 1 0 -0.154903 -2.552126 -1.452757 19 1 0 -0.154818 2.552274 -1.452568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146219 2.779484 4.227817 4.924995 4.604299 14 H 2.779483 2.146219 3.455023 4.604299 4.924995 15 S 3.248750 3.248765 4.207466 4.917028 4.917013 16 O 4.087673 4.087707 5.248172 6.105208 6.105182 17 O 3.791876 3.791903 4.328631 4.771360 4.771332 18 H 2.137072 3.487794 4.664116 4.877057 4.042543 19 H 3.487794 2.137072 2.700477 4.042542 4.877056 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708879 4.932996 6.009083 14 H 4.227817 2.708878 1.081352 3.718595 5.563941 15 S 4.207435 3.159405 3.159422 4.676273 5.816516 16 O 5.248116 3.599855 3.599918 5.627307 7.046234 17 O 4.328573 4.024971 4.025009 4.787911 5.510779 18 H 2.700477 1.080467 4.023997 5.614538 5.936074 19 H 4.664116 4.023997 1.080467 2.435629 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932996 2.095655 0.000000 15 S 5.816493 4.676222 3.042991 3.042988 0.000000 16 O 7.046195 5.627212 3.072406 3.072444 1.406077 17 O 5.510735 4.787816 4.199670 4.199681 1.404100 18 H 4.763308 2.435629 1.798468 3.732499 3.781104 19 H 5.936074 5.614538 3.732500 1.798469 3.781137 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 4.153030 4.530634 0.000000 19 H 4.153132 4.530700 5.104400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916667 0.6112020 0.6089844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5578651146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113592122360E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261694 -0.000005174 -0.000355377 2 6 0.000261702 0.000005204 -0.000355390 3 6 0.000121057 -0.000009562 -0.000129157 4 6 -0.000050331 0.000006805 0.000104801 5 6 -0.000050333 -0.000006803 0.000104798 6 6 0.000121051 0.000009575 -0.000129156 7 6 0.000391258 0.000011313 -0.000547915 8 6 0.000391286 -0.000011279 -0.000547956 9 1 0.000011349 -0.000001066 -0.000013499 10 1 -0.000018909 -0.000001497 0.000021800 11 1 -0.000018908 0.000001496 0.000021799 12 1 0.000011347 0.000001068 -0.000013498 13 1 0.000040288 0.000001818 -0.000055316 14 1 0.000040292 -0.000001815 -0.000055321 15 16 -0.000651466 0.000000181 0.001146242 16 8 -0.000063989 -0.000000096 0.000203455 17 8 -0.000864783 -0.000000173 0.000700370 18 1 0.000033696 0.000001146 -0.000050337 19 1 0.000033698 -0.000001143 -0.000050342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146242 RMS 0.000278708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06123 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809509 -0.744181 -0.844692 2 6 0 0.809536 0.744253 -0.844641 3 6 0 1.903092 1.416552 -0.122075 4 6 0 2.874486 0.729085 0.508338 5 6 0 2.874455 -0.729182 0.508296 6 6 0 1.903033 -1.416570 -0.122160 7 6 0 -0.136506 -1.471585 -1.462940 8 6 0 -0.136459 1.471734 -1.462828 9 1 0 1.888205 2.506723 -0.126457 10 1 0 3.683996 1.229031 1.038678 11 1 0 3.683940 -1.229195 1.038609 12 1 0 1.888098 -2.506740 -0.126606 13 1 0 -0.954475 -1.047065 -2.028622 14 1 0 -0.954451 1.047283 -2.028528 15 16 0 -1.990235 0.000004 0.661703 16 8 0 -3.153763 -0.000009 -0.127740 17 8 0 -1.609868 -0.000091 2.013329 18 1 0 -0.146647 -2.551962 -1.465148 19 1 0 -0.146561 2.552111 -1.464961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227295 4.924614 4.604097 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 S 3.265212 3.265226 4.216505 4.921443 4.921428 16 O 4.095771 4.095805 5.251520 6.105405 6.105378 17 O 3.817767 3.817795 4.348301 4.786035 4.786005 18 H 2.137117 3.487743 4.664159 4.877209 4.042779 19 H 3.487743 2.137117 2.700726 4.042779 4.877209 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 H 3.454921 1.081336 2.708066 4.932390 6.008690 14 H 4.227295 2.708066 1.081335 3.718674 5.563810 15 S 4.216475 3.180566 3.180582 4.684777 5.818034 16 O 5.251463 3.612774 3.612839 5.630733 7.044574 17 O 4.348241 4.052227 4.052267 4.806174 5.521384 18 H 2.700726 1.080427 4.023709 5.614536 5.936235 19 H 4.664159 4.023709 1.080427 2.435965 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008690 4.932390 2.094348 0.000000 15 S 5.818012 4.684727 3.067084 3.067081 0.000000 16 O 7.044534 5.630636 3.089748 3.089788 1.406065 17 O 5.521339 4.806077 4.226472 4.226485 1.404127 18 H 4.763603 2.435966 1.798556 3.731556 3.799322 19 H 5.936235 5.614535 3.731556 1.798556 3.799353 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.164597 4.555532 0.000000 19 H 4.164702 4.555602 5.104073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817895 0.6096628 0.6059927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2616850044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114831632585E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250263 -0.000005175 -0.000337583 2 6 0.000250269 0.000005201 -0.000337595 3 6 0.000115722 -0.000009209 -0.000123153 4 6 -0.000044628 0.000006366 0.000093599 5 6 -0.000044630 -0.000006362 0.000093595 6 6 0.000115717 0.000009222 -0.000123153 7 6 0.000375700 0.000010386 -0.000520406 8 6 0.000375730 -0.000010353 -0.000520450 9 1 0.000010724 -0.000001012 -0.000012641 10 1 -0.000017604 -0.000001420 0.000019897 11 1 -0.000017604 0.000001420 0.000019896 12 1 0.000010724 0.000001014 -0.000012643 13 1 0.000039109 0.000001489 -0.000052872 14 1 0.000039112 -0.000001485 -0.000052877 15 16 -0.000630765 0.000000195 0.001103182 16 8 -0.000053027 -0.000000098 0.000187994 17 8 -0.000839420 -0.000000181 0.000670237 18 1 0.000032301 0.000001002 -0.000047510 19 1 0.000032305 -0.000000999 -0.000047515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103182 RMS 0.000267557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653667 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30554 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814917 -0.744174 -0.851991 2 6 0 0.814945 0.744246 -0.851941 3 6 0 1.905482 1.416549 -0.124807 4 6 0 2.873735 0.729089 0.510420 5 6 0 2.873703 -0.729186 0.510378 6 6 0 1.905422 -1.416566 -0.124893 7 6 0 -0.128439 -1.471476 -1.474327 8 6 0 -0.128392 1.471626 -1.474215 9 1 0 1.890911 2.506718 -0.129719 10 1 0 3.680766 1.229022 1.044524 11 1 0 3.680711 -1.229186 1.044455 12 1 0 1.890804 -2.506735 -0.129868 13 1 0 -0.944825 -1.046475 -2.041902 14 1 0 -0.944800 1.046694 -2.041809 15 16 0 -1.995365 0.000006 0.670594 16 8 0 -3.154756 -0.000011 -0.124889 17 8 0 -1.623491 -0.000094 2.024609 18 1 0 -0.138390 -2.551815 -1.477363 19 1 0 -0.138303 2.551966 -1.477177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145686 2.778396 4.226818 4.924264 4.603907 14 H 2.778395 2.145685 3.454823 4.603907 4.924264 15 S 3.281730 3.281744 4.225619 4.925987 4.925973 16 O 4.103750 4.103785 5.254774 6.105564 6.105537 17 O 3.843738 3.843768 4.368125 4.800991 4.800961 18 H 2.137160 3.487696 4.664197 4.877347 4.042993 19 H 3.487696 2.137159 2.700950 4.042993 4.877346 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707336 4.931838 6.008329 14 H 4.226818 2.707335 1.081320 3.718739 5.563683 15 S 4.225590 3.201774 3.201789 4.693319 5.819688 16 O 5.254716 3.625574 3.625641 5.634046 7.042899 17 O 4.368064 4.079546 4.079589 4.824547 5.532309 18 H 2.700950 1.080389 4.023455 5.614532 5.936380 19 H 4.664197 4.023455 1.080389 2.436267 4.763869 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008329 4.931838 2.093169 0.000000 15 S 5.819667 4.693271 3.091341 3.091338 0.000000 16 O 7.042858 5.633948 3.107060 3.107101 1.406052 17 O 5.532262 4.824447 4.253471 4.253486 1.404154 18 H 4.763869 2.436267 1.798636 3.730706 3.817573 19 H 5.936379 5.614532 3.730706 1.798636 3.817603 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.176046 4.580460 0.000000 19 H 4.176153 4.580534 5.103781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720977 0.6080929 0.6030037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9671033413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116020369200E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240028 -0.000005166 -0.000321700 2 6 0.000240035 0.000005193 -0.000321711 3 6 0.000111061 -0.000008884 -0.000117939 4 6 -0.000039710 0.000006007 0.000083869 5 6 -0.000039708 -0.000006004 0.000083863 6 6 0.000111053 0.000008898 -0.000117933 7 6 0.000361486 0.000009649 -0.000495536 8 6 0.000361517 -0.000009618 -0.000495579 9 1 0.000010187 -0.000000965 -0.000011918 10 1 -0.000016462 -0.000001357 0.000018239 11 1 -0.000016462 0.000001356 0.000018239 12 1 0.000010186 0.000000966 -0.000011918 13 1 0.000038002 0.000001224 -0.000050582 14 1 0.000038007 -0.000001222 -0.000050588 15 16 -0.000611460 0.000000209 0.001063710 16 8 -0.000043349 -0.000000106 0.000174906 17 8 -0.000816461 -0.000000184 0.000642544 18 1 0.000031022 0.000000887 -0.000044981 19 1 0.000031025 -0.000000884 -0.000044986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063710 RMS 0.000257447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738441 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54985 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820326 -0.744166 -0.859234 2 6 0 0.820354 0.744239 -0.859183 3 6 0 1.907878 1.416544 -0.127532 4 6 0 2.873049 0.729093 0.512371 5 6 0 2.873017 -0.729190 0.512329 6 6 0 1.907819 -1.416561 -0.127617 7 6 0 -0.120363 -1.471380 -1.485621 8 6 0 -0.120316 1.471530 -1.485510 9 1 0 1.893599 2.506712 -0.132926 10 1 0 3.677638 1.229014 1.050148 11 1 0 3.677583 -1.229178 1.050079 12 1 0 1.893491 -2.506728 -0.133075 13 1 0 -0.935107 -1.045940 -2.055197 14 1 0 -0.935081 1.046159 -2.055106 15 16 0 -2.000533 0.000008 0.679516 16 8 0 -3.155646 -0.000013 -0.122147 17 8 0 -1.637280 -0.000097 2.035897 18 1 0 -0.130135 -2.551683 -1.489409 19 1 0 -0.130047 2.551834 -1.489225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145447 2.777919 4.226380 4.923941 4.603729 14 H 2.777918 2.145446 3.454728 4.603729 4.923941 15 S 3.298301 3.298314 4.234805 4.930648 4.930635 16 O 4.111620 4.111656 5.257941 6.105683 6.105656 17 O 3.869787 3.869818 4.388103 4.816214 4.816182 18 H 2.137199 3.487652 4.664230 4.877472 4.043187 19 H 3.487652 2.137199 2.701154 4.043187 4.877472 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637600 4.659510 5.013440 4.305690 13 H 3.454728 1.081306 2.706674 4.931332 6.007994 14 H 4.226379 2.706674 1.081306 3.718793 5.563561 15 S 4.234778 3.223016 3.223031 4.701902 5.821464 16 O 5.257881 3.638259 3.638328 5.637256 7.041204 17 O 4.388039 4.106921 4.106967 4.843035 5.543534 18 H 2.701154 1.080354 4.023228 5.614526 5.936511 19 H 4.664229 4.023228 1.080354 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007994 4.931332 2.092099 0.000000 15 S 5.821444 4.701856 3.115733 3.115730 0.000000 16 O 7.041163 5.637156 3.124331 3.124374 1.406041 17 O 5.543487 4.842931 4.280640 4.280659 1.404180 18 H 4.764109 2.436540 1.798710 3.729936 3.835851 19 H 5.936511 5.614526 3.729936 1.798710 3.835879 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.187380 4.605417 0.000000 19 H 4.187490 4.605496 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625922 0.6064931 0.6000185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6742184456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163008923E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230796 -0.000005137 -0.000307384 2 6 0.000230803 0.000005163 -0.000307397 3 6 0.000106922 -0.000008592 -0.000113381 4 6 -0.000035465 0.000005681 0.000075381 5 6 -0.000035467 -0.000005678 0.000075379 6 6 0.000106916 0.000008603 -0.000113379 7 6 0.000348342 0.000009063 -0.000472845 8 6 0.000348374 -0.000009034 -0.000472891 9 1 0.000009719 -0.000000924 -0.000011300 10 1 -0.000015464 -0.000001297 0.000016785 11 1 -0.000015463 0.000001297 0.000016784 12 1 0.000009719 0.000000925 -0.000011301 13 1 0.000036953 0.000001009 -0.000048429 14 1 0.000036957 -0.000001006 -0.000048434 15 16 -0.000593211 0.000000225 0.001027207 16 8 -0.000034703 -0.000000112 0.000163743 17 8 -0.000795405 -0.000000191 0.000616852 18 1 0.000029836 0.000000793 -0.000042692 19 1 0.000029840 -0.000000791 -0.000042697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027207 RMS 0.000248183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843271 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79416 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825738 -0.744157 -0.866424 2 6 0 0.825766 0.744230 -0.866374 3 6 0 1.910283 1.416538 -0.130254 4 6 0 2.872422 0.729096 0.514203 5 6 0 2.872390 -0.729192 0.514160 6 6 0 1.910223 -1.416555 -0.130340 7 6 0 -0.112282 -1.471294 -1.496824 8 6 0 -0.112234 1.471445 -1.496714 9 1 0 1.896274 2.506703 -0.136089 10 1 0 3.674600 1.229006 1.055569 11 1 0 3.674545 -1.229170 1.055499 12 1 0 1.896166 -2.506720 -0.136239 13 1 0 -0.925332 -1.045452 -2.068491 14 1 0 -0.925305 1.045671 -2.068401 15 16 0 -2.005734 0.000010 0.688464 16 8 0 -3.156437 -0.000015 -0.119499 17 8 0 -1.651233 -0.000101 2.047187 18 1 0 -0.121887 -2.551563 -1.501296 19 1 0 -0.121799 2.551715 -1.501113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145225 2.777479 4.225975 4.923642 4.603563 14 H 2.777478 2.145224 3.454637 4.603563 4.923642 15 S 3.314920 3.314932 4.244060 4.935416 4.935404 16 O 4.119389 4.119425 5.261026 6.105761 6.105733 17 O 3.895913 3.895945 4.408233 4.831689 4.831657 18 H 2.137235 3.487610 4.664257 4.877586 4.043364 19 H 3.487610 2.137235 2.701340 4.043364 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706072 4.930866 6.007685 14 H 4.225975 2.706071 1.081293 3.718838 5.563446 15 S 4.244033 3.244284 3.244298 4.710527 5.823349 16 O 5.260965 3.650831 3.650903 5.640373 7.039485 17 O 4.408167 4.134343 4.134393 4.861643 5.555043 18 H 2.701340 1.080321 4.023022 5.614519 5.936630 19 H 4.664257 4.023022 1.080321 2.436788 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007685 4.930866 2.091123 0.000000 15 S 5.823329 4.710483 3.140232 3.140229 0.000000 16 O 7.039443 5.640271 3.141550 3.141597 1.406031 17 O 5.554994 4.861536 4.307957 4.307979 1.404208 18 H 4.764328 2.436788 1.798778 3.729234 3.854148 19 H 5.936630 5.614519 3.729234 1.798779 3.854174 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.198602 4.630399 0.000000 19 H 4.198716 4.630483 5.103277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532732 0.6048646 0.5970384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3831214334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118263324226E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222320 -0.000005112 -0.000294328 2 6 0.000222330 0.000005138 -0.000294343 3 6 0.000103223 -0.000008322 -0.000109333 4 6 -0.000031822 0.000005421 0.000067908 5 6 -0.000031824 -0.000005418 0.000067906 6 6 0.000103219 0.000008334 -0.000109331 7 6 0.000336060 0.000008597 -0.000451931 8 6 0.000336094 -0.000008569 -0.000451978 9 1 0.000009314 -0.000000889 -0.000010770 10 1 -0.000014585 -0.000001246 0.000015495 11 1 -0.000014584 0.000001246 0.000015493 12 1 0.000009313 0.000000890 -0.000010769 13 1 0.000035937 0.000000833 -0.000046381 14 1 0.000035941 -0.000000830 -0.000046386 15 16 -0.000575726 0.000000243 0.000993117 16 8 -0.000026859 -0.000000120 0.000154110 17 8 -0.000775814 -0.000000198 0.000592749 18 1 0.000028730 0.000000720 -0.000040612 19 1 0.000028734 -0.000000717 -0.000040617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993117 RMS 0.000239591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971878 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03847 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831153 -0.744147 -0.873567 2 6 0 0.831181 0.744221 -0.873517 3 6 0 1.912698 1.416531 -0.132978 4 6 0 2.871848 0.729098 0.515923 5 6 0 2.871817 -0.729195 0.515881 6 6 0 1.912638 -1.416547 -0.133064 7 6 0 -0.104199 -1.471215 -1.507936 8 6 0 -0.104149 1.471367 -1.507828 9 1 0 1.898942 2.506694 -0.139221 10 1 0 3.671643 1.228999 1.060804 11 1 0 3.671587 -1.229162 1.060734 12 1 0 1.898834 -2.506710 -0.139370 13 1 0 -0.915511 -1.045003 -2.081769 14 1 0 -0.915483 1.045223 -2.081681 15 16 0 -2.010962 0.000013 0.697436 16 8 0 -3.157131 -0.000017 -0.116935 17 8 0 -1.665346 -0.000105 2.058476 18 1 0 -0.113649 -2.551452 -1.513033 19 1 0 -0.113559 2.551604 -1.512851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145018 2.777072 4.225600 4.923365 4.603408 14 H 2.777071 2.145017 3.454551 4.603408 4.923365 15 S 3.331583 3.331594 4.253378 4.940279 4.940267 16 O 4.127061 4.127099 5.264032 6.105793 6.105765 17 O 3.922114 3.922149 4.428513 4.847405 4.847372 18 H 2.137269 3.487570 4.664281 4.877691 4.043528 19 H 3.487570 2.137269 2.701511 4.043528 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705519 4.930435 6.007397 14 H 4.225600 2.705518 1.081281 3.718876 5.563336 15 S 4.253353 3.265567 3.265580 4.719195 5.825328 16 O 5.263970 3.663292 3.663366 5.643401 7.037734 17 O 4.428445 4.161808 4.161861 4.880375 5.566821 18 H 2.701511 1.080290 4.022833 5.614510 5.936739 19 H 4.664281 4.022833 1.080290 2.437015 4.764530 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007397 4.930434 2.090226 0.000000 15 S 5.825309 4.719154 3.164815 3.164812 0.000000 16 O 7.037691 5.643297 3.158707 3.158756 1.406024 17 O 5.566770 4.880264 4.335400 4.335424 1.404237 18 H 4.764530 2.437015 1.798842 3.728588 3.872459 19 H 5.936739 5.614510 3.728589 1.798842 3.872484 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.209714 4.655406 0.000000 19 H 4.209832 4.655496 5.103056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441400 0.6032083 0.5940645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0938988842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119324284880E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214461 -0.000005058 -0.000282274 2 6 0.000214470 0.000005082 -0.000282291 3 6 0.000099845 -0.000008077 -0.000105695 4 6 -0.000028661 0.000005182 0.000061275 5 6 -0.000028662 -0.000005178 0.000061273 6 6 0.000099839 0.000008088 -0.000105694 7 6 0.000324402 0.000008208 -0.000432421 8 6 0.000324439 -0.000008182 -0.000432469 9 1 0.000008949 -0.000000858 -0.000010304 10 1 -0.000013806 -0.000001202 0.000014341 11 1 -0.000013805 0.000001203 0.000014341 12 1 0.000008948 0.000000860 -0.000010304 13 1 0.000034943 0.000000691 -0.000044430 14 1 0.000034947 -0.000000688 -0.000044435 15 16 -0.000558782 0.000000262 0.000960945 16 8 -0.000019609 -0.000000127 0.000145658 17 8 -0.000757289 -0.000000206 0.000569878 18 1 0.000027684 0.000000660 -0.000038693 19 1 0.000027689 -0.000000658 -0.000038699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960945 RMS 0.000231519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120618 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28278 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836573 -0.744136 -0.880666 2 6 0 0.836601 0.744211 -0.880617 3 6 0 1.915125 1.416523 -0.135708 4 6 0 2.871324 0.729100 0.517541 5 6 0 2.871292 -0.729197 0.517498 6 6 0 1.915064 -1.416539 -0.135794 7 6 0 -0.096116 -1.471142 -1.518960 8 6 0 -0.096066 1.471295 -1.518853 9 1 0 1.901608 2.506684 -0.142331 10 1 0 3.668758 1.228991 1.065868 11 1 0 3.668702 -1.229155 1.065798 12 1 0 1.901500 -2.506700 -0.142480 13 1 0 -0.905653 -1.044587 -2.095019 14 1 0 -0.905624 1.044808 -2.094932 15 16 0 -2.016214 0.000015 0.706429 16 8 0 -3.157728 -0.000019 -0.114445 17 8 0 -1.679617 -0.000109 2.069759 18 1 0 -0.105424 -2.551348 -1.524625 19 1 0 -0.105333 2.551502 -1.524446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144824 2.776692 4.225251 4.923107 4.603263 14 H 2.776691 2.144824 3.454469 4.603262 4.923107 15 S 3.348286 3.348297 4.262758 4.945226 4.945215 16 O 4.134639 4.134678 5.266961 6.105775 6.105745 17 O 3.948391 3.948428 4.448944 4.863351 4.863317 18 H 2.137301 3.487531 4.664301 4.877788 4.043679 19 H 3.487530 2.137301 2.701670 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 3.454469 1.081269 2.705006 4.930033 6.007129 14 H 4.225250 2.705006 1.081269 3.718909 5.563232 15 S 4.262735 3.286857 3.286869 4.727907 5.827390 16 O 5.266897 3.675640 3.675717 5.646345 7.035944 17 O 4.448873 4.189310 4.189367 4.899237 5.578853 18 H 2.701670 1.080261 4.022658 5.614500 5.936840 19 H 4.664301 4.022658 1.080261 2.437224 4.764716 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563233 3.718909 0.000000 14 H 6.007128 4.930033 2.089395 0.000000 15 S 5.827373 4.727869 3.189458 3.189455 0.000000 16 O 7.035901 5.646239 3.175788 3.175841 1.406019 17 O 5.578800 4.899122 4.362949 4.362977 1.404267 18 H 4.764716 2.437224 1.798901 3.727991 3.890781 19 H 5.936840 5.614500 3.727991 1.798901 3.890803 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.220716 4.680438 0.000000 19 H 4.220838 4.680534 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351920 0.6015255 0.5910981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8066322141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348164564E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207034 -0.000005007 -0.000270984 2 6 0.000207045 0.000005030 -0.000270998 3 6 0.000096715 -0.000007854 -0.000102361 4 6 -0.000025908 0.000004992 0.000055316 5 6 -0.000025910 -0.000004989 0.000055314 6 6 0.000096711 0.000007866 -0.000102356 7 6 0.000313213 0.000007891 -0.000414011 8 6 0.000313251 -0.000007866 -0.000414061 9 1 0.000008620 -0.000000832 -0.000009895 10 1 -0.000013107 -0.000001163 0.000013293 11 1 -0.000013107 0.000001162 0.000013292 12 1 0.000008620 0.000000833 -0.000009895 13 1 0.000033954 0.000000573 -0.000042550 14 1 0.000033959 -0.000000570 -0.000042555 15 16 -0.000542161 0.000000282 0.000930233 16 8 -0.000012793 -0.000000135 0.000138097 17 8 -0.000739506 -0.000000215 0.000547938 18 1 0.000026681 0.000000612 -0.000036906 19 1 0.000026686 -0.000000610 -0.000036912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930233 RMS 0.000223838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292848 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52709 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841996 -0.744125 -0.887725 2 6 0 0.842025 0.744200 -0.887676 3 6 0 1.917564 1.416514 -0.138448 4 6 0 2.870843 0.729102 0.519063 5 6 0 2.870811 -0.729199 0.519020 6 6 0 1.917503 -1.416530 -0.138533 7 6 0 -0.088038 -1.471074 -1.529894 8 6 0 -0.087987 1.471227 -1.529788 9 1 0 1.904275 2.506673 -0.145427 10 1 0 3.665938 1.228984 1.070774 11 1 0 3.665883 -1.229148 1.070704 12 1 0 1.904166 -2.506689 -0.145577 13 1 0 -0.895769 -1.044199 -2.108227 14 1 0 -0.895739 1.044422 -2.108142 15 16 0 -2.021483 0.000018 0.715440 16 8 0 -3.158225 -0.000022 -0.112025 17 8 0 -1.694047 -0.000113 2.081033 18 1 0 -0.097214 -2.551251 -1.536080 19 1 0 -0.097122 2.551405 -1.535903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776337 4.224923 4.922866 4.603126 14 H 2.776336 2.144643 3.454391 4.603126 4.922866 15 S 3.365025 3.365035 4.272197 4.950250 4.950240 16 O 4.142121 4.142161 5.269811 6.105699 6.105669 17 O 3.974744 3.974782 4.469525 4.879521 4.879485 18 H 2.137331 3.487492 4.664318 4.877878 4.043821 19 H 3.487492 2.137331 2.701817 4.043821 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 3.454391 1.081259 2.704529 4.929657 6.006877 14 H 4.224923 2.704528 1.081259 3.718939 5.563134 15 S 4.272176 3.308148 3.308158 4.736664 5.829526 16 O 5.269745 3.687871 3.687952 5.649207 7.034108 17 O 4.469452 4.216845 4.216907 4.918234 5.591130 18 H 2.701817 1.080234 4.022494 5.614488 5.936934 19 H 4.664318 4.022494 1.080234 2.437419 4.764890 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718939 0.000000 14 H 6.006877 4.929657 2.088621 0.000000 15 S 5.829510 4.736628 3.214143 3.214140 0.000000 16 O 7.034063 5.649098 3.192779 3.192835 1.406016 17 O 5.591076 4.918114 4.390588 4.390620 1.404301 18 H 4.764890 2.437419 1.798957 3.727433 3.909108 19 H 5.936934 5.614488 3.727434 1.798957 3.909129 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.231606 4.705496 0.000000 19 H 4.231733 4.705597 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264283 0.5998171 0.5881401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5213987057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121336645752E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199922 -0.000004951 -0.000260271 2 6 0.000199929 0.000004974 -0.000260288 3 6 0.000093761 -0.000007651 -0.000099238 4 6 -0.000023482 0.000004843 0.000049895 5 6 -0.000023482 -0.000004839 0.000049894 6 6 0.000093754 0.000007662 -0.000099234 7 6 0.000302329 0.000007616 -0.000396427 8 6 0.000302369 -0.000007592 -0.000396478 9 1 0.000008321 -0.000000808 -0.000009527 10 1 -0.000012469 -0.000001127 0.000012327 11 1 -0.000012468 0.000001127 0.000012326 12 1 0.000008320 0.000000809 -0.000009527 13 1 0.000032964 0.000000477 -0.000040731 14 1 0.000032969 -0.000000474 -0.000040737 15 16 -0.000525696 0.000000308 0.000900596 16 8 -0.000006263 -0.000000148 0.000131195 17 8 -0.000722193 -0.000000226 0.000526660 18 1 0.000025704 0.000000575 -0.000035215 19 1 0.000025709 -0.000000573 -0.000035221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900596 RMS 0.000216436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492560 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77140 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847424 -0.744114 -0.894745 2 6 0 0.847453 0.744189 -0.894697 3 6 0 1.920015 1.416505 -0.141199 4 6 0 2.870403 0.729104 0.520493 5 6 0 2.870371 -0.729200 0.520450 6 6 0 1.919955 -1.416521 -0.141285 7 6 0 -0.079967 -1.471009 -1.540738 8 6 0 -0.079915 1.471163 -1.540634 9 1 0 1.906946 2.506662 -0.148518 10 1 0 3.663178 1.228978 1.075530 11 1 0 3.663123 -1.229142 1.075460 12 1 0 1.906837 -2.506677 -0.148667 13 1 0 -0.885867 -1.043836 -2.121382 14 1 0 -0.885836 1.044059 -2.121300 15 16 0 -2.026765 0.000021 0.724469 16 8 0 -3.158620 -0.000025 -0.109671 17 8 0 -1.708635 -0.000118 2.092297 18 1 0 -0.089023 -2.551158 -1.547403 19 1 0 -0.088929 2.551313 -1.547228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875016 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499570 3.923211 3.441876 2.129680 13 H 2.144474 2.776002 4.224615 4.922640 4.602999 14 H 2.776001 2.144473 3.454318 4.602998 4.922639 15 S 3.381797 3.381806 4.281692 4.955343 4.955334 16 O 4.149506 4.149547 5.272579 6.105560 6.105529 17 O 4.001173 4.001213 4.490260 4.895909 4.895872 18 H 2.137360 3.487453 4.664333 4.877962 4.043954 19 H 3.487453 2.137359 2.701956 4.043954 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704079 4.929303 6.006641 14 H 4.224615 2.704079 1.081249 3.718966 5.563042 15 S 4.281672 3.329432 3.329440 4.745465 5.831726 16 O 5.272512 3.699980 3.700065 5.651987 7.032217 17 O 4.490183 4.244411 4.244477 4.937370 5.603648 18 H 2.701956 1.080208 4.022337 5.614474 5.937021 19 H 4.664332 4.022337 1.080208 2.437602 4.765054 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006641 4.929303 2.087894 0.000000 15 S 5.831712 4.745433 3.238851 3.238847 0.000000 16 O 7.032171 5.651874 3.209662 3.209721 1.406017 17 O 5.603591 4.937246 4.418301 4.418337 1.404336 18 H 4.765054 2.437602 1.799009 3.726909 3.927437 19 H 5.937021 5.614474 3.726910 1.799009 3.927455 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.242379 4.730578 0.000000 19 H 4.242511 4.730686 5.102471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178481 0.5980841 0.5851918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2382718077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122290918371E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192997 -0.000004885 -0.000249949 2 6 0.000193006 0.000004907 -0.000249969 3 6 0.000090928 -0.000007455 -0.000096285 4 6 -0.000021298 0.000004679 0.000044905 5 6 -0.000021299 -0.000004675 0.000044905 6 6 0.000090919 0.000007466 -0.000096281 7 6 0.000291616 0.000007380 -0.000379454 8 6 0.000291658 -0.000007358 -0.000379506 9 1 0.000008039 -0.000000787 -0.000009188 10 1 -0.000011880 -0.000001094 0.000011427 11 1 -0.000011880 0.000001094 0.000011427 12 1 0.000008038 0.000000789 -0.000009187 13 1 0.000031961 0.000000393 -0.000038954 14 1 0.000031965 -0.000000390 -0.000038958 15 16 -0.000509293 0.000000330 0.000871732 16 8 0.000000128 -0.000000157 0.000124778 17 8 -0.000705123 -0.000000236 0.000505782 18 1 0.000024757 0.000000542 -0.000033609 19 1 0.000024763 -0.000000541 -0.000033617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871732 RMS 0.000209225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718164 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01571 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852854 -0.744102 -0.901729 2 6 0 0.852884 0.744178 -0.901680 3 6 0 1.922481 1.416496 -0.143966 4 6 0 2.870002 0.729105 0.521834 5 6 0 2.869970 -0.729201 0.521792 6 6 0 1.922420 -1.416511 -0.144051 7 6 0 -0.071907 -1.470946 -1.551492 8 6 0 -0.071854 1.471101 -1.551390 9 1 0 1.909625 2.506651 -0.151608 10 1 0 3.660474 1.228971 1.080143 11 1 0 3.660419 -1.229135 1.080072 12 1 0 1.909515 -2.506665 -0.151757 13 1 0 -0.875957 -1.043492 -2.134473 14 1 0 -0.875924 1.043716 -2.134392 15 16 0 -2.032058 0.000025 0.733515 16 8 0 -3.158907 -0.000029 -0.107381 17 8 0 -1.723385 -0.000123 2.103547 18 1 0 -0.080854 -2.551069 -1.558599 19 1 0 -0.080758 2.551225 -1.558426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775686 4.224324 4.922426 4.602878 14 H 2.775685 2.144314 3.454249 4.602878 4.922426 15 S 3.398597 3.398605 4.291240 4.960500 4.960491 16 O 4.156785 4.156828 5.275262 6.105350 6.105318 17 O 4.027679 4.027721 4.511149 4.912514 4.912476 18 H 2.137386 3.487415 4.664344 4.878042 4.044080 19 H 3.487414 2.137386 2.702087 4.044080 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703654 4.928968 6.006418 14 H 4.224323 2.703653 1.081240 3.718991 5.562955 15 S 4.291223 3.350702 3.350709 4.754311 5.833985 16 O 5.275192 3.711957 3.712046 5.654681 7.030264 17 O 4.511070 4.272003 4.272075 4.956652 5.616402 18 H 2.702087 1.080184 4.022187 5.614459 5.937103 19 H 4.664344 4.022187 1.080183 2.437774 4.765209 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562956 3.718991 0.000000 14 H 6.006417 4.928968 2.087208 0.000000 15 S 5.833972 4.754282 3.263564 3.263560 0.000000 16 O 7.030217 5.654565 3.226419 3.226482 1.406021 17 O 5.616344 4.956523 4.446073 4.446113 1.404375 18 H 4.765209 2.437774 1.799058 3.726413 3.945765 19 H 5.937103 5.614459 3.726414 1.799058 3.945781 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.253029 4.755686 0.000000 19 H 4.253167 4.755802 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094508 0.5963274 0.5822540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9573254208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123211773259E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186184 -0.000004798 -0.000239914 2 6 0.000186196 0.000004821 -0.000239931 3 6 0.000088172 -0.000007267 -0.000093429 4 6 -0.000019303 0.000004539 0.000040259 5 6 -0.000019306 -0.000004534 0.000040258 6 6 0.000088164 0.000007276 -0.000093420 7 6 0.000280977 0.000007156 -0.000362913 8 6 0.000281022 -0.000007135 -0.000362972 9 1 0.000007770 -0.000000767 -0.000008871 10 1 -0.000011325 -0.000001065 0.000010579 11 1 -0.000011324 0.000001065 0.000010579 12 1 0.000007768 0.000000768 -0.000008871 13 1 0.000030933 0.000000323 -0.000037207 14 1 0.000030938 -0.000000321 -0.000037212 15 16 -0.000492798 0.000000353 0.000843317 16 8 0.000006401 -0.000000166 0.000118664 17 8 -0.000688109 -0.000000248 0.000485211 18 1 0.000023817 0.000000516 -0.000032060 19 1 0.000023822 -0.000000515 -0.000032066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843317 RMS 0.000202131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962874 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26002 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858287 -0.744089 -0.908675 2 6 0 0.858317 0.744166 -0.908628 3 6 0 1.924962 1.416486 -0.146750 4 6 0 2.869638 0.729106 0.523090 5 6 0 2.869606 -0.729202 0.523047 6 6 0 1.924900 -1.416502 -0.146835 7 6 0 -0.063863 -1.470885 -1.562154 8 6 0 -0.063808 1.471041 -1.562054 9 1 0 1.912313 2.506639 -0.154704 10 1 0 3.657825 1.228965 1.084617 11 1 0 3.657770 -1.229129 1.084546 12 1 0 1.912203 -2.506653 -0.154852 13 1 0 -0.866049 -1.043165 -2.147488 14 1 0 -0.866014 1.043390 -2.147410 15 16 0 -2.037357 0.000029 0.742578 16 8 0 -3.159079 -0.000033 -0.105156 17 8 0 -1.738300 -0.000129 2.114784 18 1 0 -0.072708 -2.550983 -1.569668 19 1 0 -0.072610 2.551139 -1.569498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922224 4.602765 14 H 2.775385 2.144163 3.454184 4.602765 4.922223 15 S 3.415422 3.415428 4.300840 4.965716 4.965709 16 O 4.163952 4.163997 5.277852 6.105061 6.105029 17 O 4.054263 4.054308 4.532199 4.929338 4.929298 18 H 2.137412 3.487376 4.664354 4.878117 4.044201 19 H 3.487376 2.137412 2.702211 4.044201 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703249 4.928650 6.006206 14 H 4.224047 2.703248 1.081232 3.719016 5.562873 15 S 4.300825 3.371952 3.371958 4.763203 5.836298 16 O 5.277781 3.723790 3.723884 5.657285 7.028242 17 O 4.532115 4.299621 4.299698 4.976086 5.629395 18 H 2.702211 1.080161 4.022041 5.614443 5.937181 19 H 4.664354 4.022041 1.080160 2.437939 4.765357 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562874 3.719015 0.000000 14 H 6.006205 4.928649 2.086555 0.000000 15 S 5.836287 4.763178 3.288267 3.288263 0.000000 16 O 7.028193 5.657165 3.243028 3.243096 1.406028 17 O 5.629334 4.975951 4.473892 4.473937 1.404416 18 H 4.765357 2.437938 1.799105 3.725941 3.964088 19 H 5.937181 5.614443 3.725942 1.799105 3.964100 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.263546 4.780821 0.000000 19 H 4.263692 4.780945 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012359 0.5945478 0.5793276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6786295988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124099687607E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179409 -0.000004730 -0.000230059 2 6 0.000179421 0.000004751 -0.000230080 3 6 0.000085458 -0.000007090 -0.000090620 4 6 -0.000017444 0.000004429 0.000035872 5 6 -0.000017445 -0.000004424 0.000035872 6 6 0.000085450 0.000007100 -0.000090612 7 6 0.000270334 0.000006948 -0.000346663 8 6 0.000270383 -0.000006929 -0.000346724 9 1 0.000007513 -0.000000748 -0.000008569 10 1 -0.000010794 -0.000001036 0.000009771 11 1 -0.000010793 0.000001036 0.000009770 12 1 0.000007512 0.000000749 -0.000008568 13 1 0.000029882 0.000000262 -0.000035482 14 1 0.000029887 -0.000000260 -0.000035487 15 16 -0.000476194 0.000000389 0.000815187 16 8 0.000012667 -0.000000184 0.000112747 17 8 -0.000671008 -0.000000264 0.000464754 18 1 0.000022877 0.000000495 -0.000030550 19 1 0.000022883 -0.000000493 -0.000030558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815187 RMS 0.000195099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243195 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50433 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863720 -0.744076 -0.915586 2 6 0 0.863751 0.744154 -0.915538 3 6 0 1.927458 1.416477 -0.149553 4 6 0 2.869312 0.729107 0.524260 5 6 0 2.869280 -0.729203 0.524217 6 6 0 1.927396 -1.416492 -0.149638 7 6 0 -0.055837 -1.470825 -1.572722 8 6 0 -0.055781 1.470981 -1.572624 9 1 0 1.915013 2.506627 -0.157808 10 1 0 3.655231 1.228958 1.088953 11 1 0 3.655176 -1.229123 1.088882 12 1 0 1.914903 -2.506641 -0.157957 13 1 0 -0.856151 -1.042853 -2.160416 14 1 0 -0.856115 1.043078 -2.160340 15 16 0 -2.042660 0.000034 0.751660 16 8 0 -3.159127 -0.000037 -0.103000 17 8 0 -1.753386 -0.000135 2.126006 18 1 0 -0.064591 -2.550900 -1.580614 19 1 0 -0.064491 2.551057 -1.580447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.144021 2.775099 4.223784 4.922032 4.602658 14 H 2.775098 2.144021 3.454123 4.602658 4.922031 15 S 3.432267 3.432272 4.310491 4.970989 4.970983 16 O 4.170994 4.171042 5.280343 6.104686 6.104652 17 O 4.080928 4.080976 4.553413 4.946385 4.946343 18 H 2.137437 3.487337 4.664362 4.878189 4.044316 19 H 3.487337 2.137437 2.702330 4.044316 4.878189 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702861 4.928346 6.006005 14 H 4.223783 2.702860 1.081224 3.719039 5.562796 15 S 4.310479 3.393176 3.393180 4.772140 5.838663 16 O 5.280269 3.735467 3.735565 5.659794 7.026141 17 O 4.553326 4.327261 4.327344 4.995680 5.642632 18 H 2.702330 1.080139 4.021898 5.614426 5.937255 19 H 4.664362 4.021898 1.080139 2.438096 4.765498 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928345 2.085932 0.000000 15 S 5.838654 4.772120 3.312945 3.312940 0.000000 16 O 7.026091 5.659670 3.259467 3.259541 1.406037 17 O 5.642568 4.995538 4.501745 4.501794 1.404460 18 H 4.765498 2.438095 1.799150 3.725489 3.982401 19 H 5.937255 5.614426 3.725490 1.799150 3.982410 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.273920 4.805981 0.000000 19 H 4.274073 4.806115 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932035 0.5927459 0.5764136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4022562333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124954902734E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172624 -0.000004631 -0.000220294 2 6 0.000172631 0.000004652 -0.000220310 3 6 0.000082765 -0.000006912 -0.000087841 4 6 -0.000015669 0.000004316 0.000031701 5 6 -0.000015674 -0.000004311 0.000031706 6 6 0.000082758 0.000006921 -0.000087835 7 6 0.000259622 0.000006735 -0.000330606 8 6 0.000259678 -0.000006717 -0.000330674 9 1 0.000007261 -0.000000730 -0.000008279 10 1 -0.000010274 -0.000001009 0.000008991 11 1 -0.000010274 0.000001009 0.000008993 12 1 0.000007259 0.000000731 -0.000008278 13 1 0.000028797 0.000000210 -0.000033769 14 1 0.000028802 -0.000000209 -0.000033775 15 16 -0.000459438 0.000000411 0.000787171 16 8 0.000018962 -0.000000193 0.000106949 17 8 -0.000653720 -0.000000275 0.000444313 18 1 0.000021941 0.000000475 -0.000029078 19 1 0.000021948 -0.000000473 -0.000029087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787171 RMS 0.000188090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553347 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74864 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869152 -0.744063 -0.922458 2 6 0 0.869183 0.744141 -0.922411 3 6 0 1.929970 1.416467 -0.152377 4 6 0 2.869024 0.729107 0.525343 5 6 0 2.868992 -0.729203 0.525300 6 6 0 1.929908 -1.416482 -0.152461 7 6 0 -0.047836 -1.470766 -1.583192 8 6 0 -0.047778 1.470923 -1.583095 9 1 0 1.917726 2.506615 -0.160926 10 1 0 3.652693 1.228952 1.093151 11 1 0 3.652638 -1.229116 1.093080 12 1 0 1.917616 -2.506629 -0.161074 13 1 0 -0.846273 -1.042554 -2.173245 14 1 0 -0.846235 1.042780 -2.173172 15 16 0 -2.047965 0.000039 0.760760 16 8 0 -3.159042 -0.000042 -0.100916 17 8 0 -1.768650 -0.000142 2.137212 18 1 0 -0.056506 -2.550818 -1.591435 19 1 0 -0.056404 2.550976 -1.591271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393798 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143887 2.774825 4.223532 4.921849 4.602557 14 H 2.774824 2.143886 3.454066 4.602557 4.921848 15 S 3.449128 3.449131 4.320191 4.976319 4.976314 16 O 4.177900 4.177949 5.282725 6.104215 6.104180 17 O 4.107675 4.107726 4.574799 4.963663 4.963619 18 H 2.137460 3.487298 4.664368 4.878257 4.044427 19 H 3.487298 2.137460 2.702445 4.044427 4.878257 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454066 1.081218 2.702487 4.928054 6.005812 14 H 4.223531 2.702486 1.081218 3.719063 5.562723 15 S 4.320183 3.414366 3.414367 4.781123 5.841080 16 O 5.282648 3.746969 3.747073 5.662200 7.023956 17 O 4.574708 4.354921 4.355011 5.015440 5.656120 18 H 2.702444 1.080118 4.021759 5.614408 5.937325 19 H 4.664368 4.021759 1.080118 2.438246 4.765634 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719063 0.000000 14 H 6.005812 4.928053 2.085334 0.000000 15 S 5.841073 4.781108 3.337581 3.337576 0.000000 16 O 7.023904 5.662071 3.275710 3.275790 1.406050 17 O 5.656054 5.015291 4.529618 4.529674 1.404506 18 H 4.765634 2.438246 1.799193 3.725055 4.000700 19 H 5.937325 5.614408 3.725056 1.799193 4.000705 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.284137 4.831169 0.000000 19 H 4.284299 4.831312 5.101793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853539 0.5909223 0.5735128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1282782243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125777493300E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165797 -0.000004539 -0.000210583 2 6 0.000165801 0.000004561 -0.000210603 3 6 0.000080069 -0.000006733 -0.000085056 4 6 -0.000013942 0.000004202 0.000027701 5 6 -0.000013941 -0.000004198 0.000027701 6 6 0.000080055 0.000006744 -0.000085043 7 6 0.000248794 0.000006524 -0.000314649 8 6 0.000248861 -0.000006509 -0.000314729 9 1 0.000007015 -0.000000710 -0.000007994 10 1 -0.000009762 -0.000000983 0.000008240 11 1 -0.000009762 0.000000982 0.000008239 12 1 0.000007011 0.000000711 -0.000007992 13 1 0.000027683 0.000000165 -0.000032070 14 1 0.000027692 -0.000000162 -0.000032078 15 16 -0.000442538 0.000000433 0.000759159 16 8 0.000025329 -0.000000203 0.000101224 17 8 -0.000636171 -0.000000285 0.000423804 18 1 0.000021000 0.000000456 -0.000027630 19 1 0.000021010 -0.000000455 -0.000027641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759159 RMS 0.000181077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905172 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99295 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874580 -0.744050 -0.929291 2 6 0 0.874612 0.744128 -0.929245 3 6 0 1.932499 1.416458 -0.155224 4 6 0 2.868777 0.729108 0.526338 5 6 0 2.868745 -0.729204 0.526295 6 6 0 1.932437 -1.416472 -0.155308 7 6 0 -0.039863 -1.470708 -1.593559 8 6 0 -0.039803 1.470865 -1.593465 9 1 0 1.920455 2.506603 -0.164060 10 1 0 3.650216 1.228946 1.097208 11 1 0 3.650160 -1.229110 1.097137 12 1 0 1.920344 -2.506616 -0.164207 13 1 0 -0.836427 -1.042266 -2.185963 14 1 0 -0.836386 1.042493 -2.185894 15 16 0 -2.053269 0.000045 0.769879 16 8 0 -3.158811 -0.000047 -0.098910 17 8 0 -1.784099 -0.000150 2.148401 18 1 0 -0.048458 -2.550738 -1.602130 19 1 0 -0.048352 2.550896 -1.601971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.143759 2.774562 4.223290 4.921674 4.602461 14 H 2.774561 2.143758 3.454012 4.602461 4.921674 15 S 3.466000 3.466002 4.329941 4.981705 4.981702 16 O 4.184652 4.184704 5.284988 6.103640 6.103603 17 O 4.134507 4.134561 4.596365 4.981181 4.981135 18 H 2.137483 3.487259 4.664373 4.878322 4.044534 19 H 3.487259 2.137483 2.702555 4.044534 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 3.454012 1.081212 2.702127 4.927774 6.005629 14 H 4.223289 2.702126 1.081212 3.719087 5.562653 15 S 4.329936 3.435514 3.435514 4.790153 5.843550 16 O 5.284907 3.758277 3.758389 5.664493 7.021678 17 O 4.596269 4.382598 4.382695 5.035376 5.669873 18 H 2.702554 1.080098 4.021622 5.614389 5.937392 19 H 4.664373 4.021622 1.080098 2.438391 4.765766 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719086 0.000000 14 H 6.005628 4.927773 2.084758 0.000000 15 S 5.843546 4.790143 3.362160 3.362157 0.000000 16 O 7.021624 5.664359 3.291728 3.291815 1.406064 17 O 5.669804 5.035219 4.557499 4.557562 1.404555 18 H 4.765765 2.438391 1.799234 3.724636 4.018979 19 H 5.937392 5.614389 3.724637 1.799235 4.018981 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.294181 4.856381 0.000000 19 H 4.294352 4.856536 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776880 0.5890775 0.5706258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8567713950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567428226E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158870 -0.000004434 -0.000200851 2 6 0.000158890 0.000004456 -0.000200884 3 6 0.000077380 -0.000006553 -0.000082281 4 6 -0.000012238 0.000004097 0.000023855 5 6 -0.000012240 -0.000004091 0.000023857 6 6 0.000077367 0.000006559 -0.000082265 7 6 0.000237870 0.000006303 -0.000298807 8 6 0.000237935 -0.000006289 -0.000298879 9 1 0.000006763 -0.000000692 -0.000007706 10 1 -0.000009249 -0.000000952 0.000007505 11 1 -0.000009248 0.000000954 0.000007507 12 1 0.000006762 0.000000693 -0.000007704 13 1 0.000026539 0.000000120 -0.000030378 14 1 0.000026546 -0.000000120 -0.000030385 15 16 -0.000425488 0.000000467 0.000731067 16 8 0.000031764 -0.000000215 0.000095559 17 8 -0.000618326 -0.000000304 0.000403176 18 1 0.000020049 0.000000439 -0.000026189 19 1 0.000020054 -0.000000438 -0.000026197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731067 RMS 0.000174045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302566 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23726 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880001 -0.744037 -0.936082 2 6 0 0.880034 0.744115 -0.936037 3 6 0 1.935048 1.416448 -0.158095 4 6 0 2.868574 0.729108 0.527242 5 6 0 2.868541 -0.729204 0.527200 6 6 0 1.934985 -1.416462 -0.158178 7 6 0 -0.031925 -1.470650 -1.603818 8 6 0 -0.031863 1.470809 -1.603728 9 1 0 1.923201 2.506591 -0.167212 10 1 0 3.647803 1.228940 1.101119 11 1 0 3.647747 -1.229104 1.101048 12 1 0 1.923089 -2.506604 -0.167358 13 1 0 -0.826620 -1.041988 -2.198559 14 1 0 -0.826577 1.042216 -2.198492 15 16 0 -2.058571 0.000051 0.779020 16 8 0 -3.158421 -0.000053 -0.096991 17 8 0 -1.799744 -0.000158 2.159572 18 1 0 -0.040451 -2.550660 -1.612697 19 1 0 -0.040342 2.550819 -1.612541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218204 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184253 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143637 2.774310 4.223057 4.921507 4.602370 14 H 2.774309 2.143637 3.453961 4.602370 4.921506 15 S 3.482879 3.482879 4.339741 4.987150 4.987149 16 O 4.191234 4.191289 5.287120 6.102951 6.102913 17 O 4.161426 4.161484 4.618119 4.998952 4.998903 18 H 2.137505 3.487220 4.664376 4.878385 4.044638 19 H 3.487220 2.137505 2.702661 4.044638 4.878385 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081207 2.701779 4.927505 6.005452 14 H 4.223056 2.701778 1.081206 3.719110 5.562588 15 S 4.339739 3.456613 3.456610 4.799230 5.846077 16 O 5.287035 3.769371 3.769490 5.666664 7.019301 17 O 4.618017 4.410288 4.410394 5.055495 5.683904 18 H 2.702661 1.080080 4.021488 5.614369 5.937456 19 H 4.664376 4.021487 1.080079 2.438532 4.765892 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005451 4.927504 2.084204 0.000000 15 S 5.846075 4.799226 3.386668 3.386664 0.000000 16 O 7.019245 5.666524 3.307493 3.307586 1.406082 17 O 5.683832 5.055330 4.585378 4.585447 1.404606 18 H 4.765892 2.438531 1.799274 3.724232 4.037232 19 H 5.937456 5.614369 3.724233 1.799274 4.037230 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.304033 4.881617 0.000000 19 H 4.304214 4.881784 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702071 0.5872118 0.5677536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5878146729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324623382E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151895 -0.000004327 -0.000191136 2 6 0.000151908 0.000004343 -0.000191162 3 6 0.000074651 -0.000006359 -0.000079445 4 6 -0.000010516 0.000003976 0.000020119 5 6 -0.000010522 -0.000003969 0.000020126 6 6 0.000074639 0.000006369 -0.000079430 7 6 0.000226798 0.000006078 -0.000282991 8 6 0.000226864 -0.000006063 -0.000283070 9 1 0.000006517 -0.000000673 -0.000007424 10 1 -0.000008731 -0.000000926 0.000006793 11 1 -0.000008731 0.000000926 0.000006792 12 1 0.000006517 0.000000674 -0.000007424 13 1 0.000025363 0.000000083 -0.000028695 14 1 0.000025371 -0.000000081 -0.000028703 15 16 -0.000408353 0.000000497 0.000702877 16 8 0.000038282 -0.000000228 0.000089931 17 8 -0.000600152 -0.000000320 0.000382399 18 1 0.000019095 0.000000421 -0.000024774 19 1 0.000019104 -0.000000421 -0.000024783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702877 RMS 0.000166988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754159 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48157 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885413 -0.744023 -0.942828 2 6 0 0.885446 0.744102 -0.942784 3 6 0 1.937615 1.416439 -0.160991 4 6 0 2.868419 0.729108 0.528051 5 6 0 2.868386 -0.729204 0.528008 6 6 0 1.937552 -1.416452 -0.161074 7 6 0 -0.024028 -1.470594 -1.613964 8 6 0 -0.023964 1.470753 -1.613876 9 1 0 1.925966 2.506579 -0.170383 10 1 0 3.645463 1.228934 1.104878 11 1 0 3.645408 -1.229098 1.104807 12 1 0 1.925853 -2.506592 -0.170529 13 1 0 -0.816866 -1.041720 -2.211018 14 1 0 -0.816820 1.041948 -2.210955 15 16 0 -2.063868 0.000058 0.788182 16 8 0 -3.157859 -0.000060 -0.095167 17 8 0 -1.815594 -0.000167 2.170725 18 1 0 -0.032490 -2.550583 -1.623130 19 1 0 -0.032378 2.550743 -1.622979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143522 2.774067 4.222834 4.921347 4.602284 14 H 2.774066 2.143521 3.453913 4.602283 4.921346 15 S 3.499759 3.499757 4.349590 4.992658 4.992659 16 O 4.197625 4.197683 5.289107 6.102139 6.102100 17 O 4.188433 4.188495 4.640070 5.016991 5.016939 18 H 2.137526 3.487181 4.664379 4.878445 4.044738 19 H 3.487181 2.137526 2.702763 4.044738 4.878445 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305159 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701443 4.927245 6.005283 14 H 4.222833 2.701441 1.081202 3.719133 5.562525 15 S 4.349593 3.477653 3.477648 4.808354 5.848666 16 O 5.289019 3.780226 3.780352 5.668700 7.016817 17 O 4.639963 4.437987 4.438102 5.075809 5.698233 18 H 2.702763 1.080062 4.021356 5.614349 5.937518 19 H 4.664379 4.021355 1.080062 2.438667 4.766015 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005282 4.927244 2.083669 0.000000 15 S 5.848667 4.808357 3.411087 3.411083 0.000000 16 O 7.016759 5.668554 3.322970 3.323071 1.406101 17 O 5.698157 5.075634 4.613237 4.613315 1.404659 18 H 4.766015 2.438666 1.799313 3.723842 4.055453 19 H 5.937518 5.614349 3.723843 1.799313 4.055446 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.313673 4.906875 0.000000 19 H 4.313865 4.907055 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629132 0.5853256 0.5648968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3214952234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128048982975E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144834 -0.000004200 -0.000181404 2 6 0.000144850 0.000004223 -0.000181434 3 6 0.000071915 -0.000006161 -0.000076586 4 6 -0.000008776 0.000003856 0.000016507 5 6 -0.000008775 -0.000003851 0.000016508 6 6 0.000071898 0.000006169 -0.000076567 7 6 0.000215602 0.000005835 -0.000267230 8 6 0.000215676 -0.000005823 -0.000267313 9 1 0.000006271 -0.000000652 -0.000007140 10 1 -0.000008206 -0.000000895 0.000006095 11 1 -0.000008206 0.000000895 0.000006095 12 1 0.000006268 0.000000652 -0.000007137 13 1 0.000024161 0.000000047 -0.000027023 14 1 0.000024169 -0.000000047 -0.000027031 15 16 -0.000391175 0.000000520 0.000674578 16 8 0.000044870 -0.000000237 0.000084365 17 8 -0.000581655 -0.000000333 0.000361462 18 1 0.000018135 0.000000405 -0.000023366 19 1 0.000018143 -0.000000404 -0.000023377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674578 RMS 0.000159911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271558 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72588 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890812 -0.744009 -0.949524 2 6 0 0.890846 0.744089 -0.949482 3 6 0 1.940205 1.416429 -0.163914 4 6 0 2.868317 0.729108 0.528759 5 6 0 2.868284 -0.729203 0.528717 6 6 0 1.940141 -1.416443 -0.163996 7 6 0 -0.016179 -1.470538 -1.623987 8 6 0 -0.016113 1.470697 -1.623903 9 1 0 1.928751 2.506567 -0.173577 10 1 0 3.643204 1.228927 1.108476 11 1 0 3.643149 -1.229092 1.108405 12 1 0 1.928637 -2.506579 -0.173721 13 1 0 -0.807177 -1.041461 -2.223326 14 1 0 -0.807128 1.041690 -2.223268 15 16 0 -2.069161 0.000066 0.797367 16 8 0 -3.157107 -0.000066 -0.093447 17 8 0 -1.831663 -0.000177 2.181857 18 1 0 -0.024583 -2.550509 -1.633424 19 1 0 -0.024467 2.550669 -1.633278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089194 2.184239 11 H 3.470697 3.962766 3.393759 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143412 2.773833 4.222619 4.921193 4.602201 14 H 2.773832 2.143411 3.453867 4.602200 4.921192 15 S 3.516634 3.516630 4.359491 4.998234 4.998236 16 O 4.203804 4.203866 5.290937 6.101194 6.101153 17 O 4.215531 4.215598 4.662231 5.035315 5.035261 18 H 2.137547 3.487142 4.664381 4.878503 4.044835 19 H 3.487142 2.137547 2.702862 4.044835 4.878503 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573287 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453868 1.081198 2.701117 4.926995 6.005120 14 H 4.222617 2.701115 1.081198 3.719157 5.562466 15 S 4.359497 3.498623 3.498616 4.817528 5.851325 16 O 5.290845 3.790814 3.790949 5.670589 7.014220 17 O 4.662117 4.465691 4.465815 5.096326 5.712881 18 H 2.702862 1.080045 4.021226 5.614328 5.937577 19 H 4.664381 4.021226 1.080044 2.438798 4.766134 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562467 3.719157 0.000000 14 H 6.005119 4.926993 2.083151 0.000000 15 S 5.851329 4.817538 3.435400 3.435396 0.000000 16 O 7.014160 5.670436 3.338123 3.338233 1.406121 17 O 5.712800 5.096141 4.641065 4.641151 1.404713 18 H 4.766134 2.438797 1.799350 3.723464 4.073632 19 H 5.937577 5.614328 3.723465 1.799350 4.073620 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.323077 4.932150 0.000000 19 H 4.323282 4.932345 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558087 0.5834191 0.5620561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0579041411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740445778E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137701 -0.000004072 -0.000171656 2 6 0.000137716 0.000004091 -0.000171693 3 6 0.000069169 -0.000005947 -0.000073692 4 6 -0.000006998 0.000003731 0.000013000 5 6 -0.000007002 -0.000003724 0.000013008 6 6 0.000069151 0.000005956 -0.000073676 7 6 0.000204314 0.000005583 -0.000251546 8 6 0.000204390 -0.000005571 -0.000251631 9 1 0.000006022 -0.000000630 -0.000006854 10 1 -0.000007668 -0.000000864 0.000005414 11 1 -0.000007668 0.000000864 0.000005416 12 1 0.000006020 0.000000631 -0.000006853 13 1 0.000022934 0.000000016 -0.000025361 14 1 0.000022942 -0.000000014 -0.000025369 15 16 -0.000374013 0.000000559 0.000646182 16 8 0.000051505 -0.000000253 0.000078893 17 8 -0.000562858 -0.000000355 0.000340371 18 1 0.000017167 0.000000388 -0.000021971 19 1 0.000017177 -0.000000387 -0.000021982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646182 RMS 0.000152825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864797 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97019 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896194 -0.743995 -0.956167 2 6 0 0.896229 0.744076 -0.956126 3 6 0 1.942817 1.416420 -0.166865 4 6 0 2.868275 0.729108 0.529361 5 6 0 2.868242 -0.729203 0.529319 6 6 0 1.942752 -1.416433 -0.166947 7 6 0 -0.008386 -1.470483 -1.633880 8 6 0 -0.008317 1.470643 -1.633800 9 1 0 1.931557 2.506555 -0.176793 10 1 0 3.641038 1.228921 1.111903 11 1 0 3.640982 -1.229085 1.111832 12 1 0 1.931442 -2.506567 -0.176937 13 1 0 -0.797564 -1.041211 -2.235468 14 1 0 -0.797512 1.041441 -2.235414 15 16 0 -2.074447 0.000075 0.806577 16 8 0 -3.156151 -0.000074 -0.091842 17 8 0 -1.847962 -0.000188 2.192967 18 1 0 -0.016737 -2.550436 -1.643572 19 1 0 -0.016617 2.550597 -1.643432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129651 13 H 2.143307 2.773608 4.222411 4.921045 4.602122 14 H 2.773606 2.143306 3.453824 4.602122 4.921044 15 S 3.533499 3.533493 4.369443 5.003883 5.003888 16 O 4.209747 4.209813 5.292594 6.100107 6.100064 17 O 4.242722 4.242794 4.684613 5.053945 5.053887 18 H 2.137567 3.487104 4.664382 4.878559 4.044928 19 H 3.487104 2.137567 2.702958 4.044929 4.878559 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393748 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 3.453825 1.081196 2.700802 4.926753 6.004963 14 H 4.222410 2.700800 1.081195 3.719180 5.562409 15 S 4.369454 3.519514 3.519503 4.826751 5.854063 16 O 5.292497 3.801106 3.801250 5.672317 7.011505 17 O 4.684491 4.493392 4.493527 5.117059 5.727873 18 H 2.702958 1.080028 4.021100 5.614307 5.937634 19 H 4.664382 4.021099 1.080028 2.438924 4.766249 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719179 0.000000 14 H 6.004962 4.926751 2.082652 0.000000 15 S 5.854070 4.826769 3.459587 3.459583 0.000000 16 O 7.011441 5.672156 3.352913 3.353033 1.406143 17 O 5.727787 5.116862 4.668844 4.668939 1.404768 18 H 4.766248 2.438923 1.799386 3.723098 4.091760 19 H 5.937634 5.614307 3.723099 1.799387 4.091744 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.332219 4.957437 0.000000 19 H 4.332439 4.957649 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488970 0.5814923 0.5592324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7971427193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399005907E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130523 -0.000003929 -0.000161924 2 6 0.000130539 0.000003950 -0.000161955 3 6 0.000066407 -0.000005722 -0.000070767 4 6 -0.000005174 0.000003600 0.000009603 5 6 -0.000005177 -0.000003593 0.000009609 6 6 0.000066391 0.000005730 -0.000070746 7 6 0.000192941 0.000005317 -0.000235950 8 6 0.000193025 -0.000005308 -0.000236043 9 1 0.000005775 -0.000000607 -0.000006567 10 1 -0.000007120 -0.000000829 0.000004755 11 1 -0.000007118 0.000000829 0.000004753 12 1 0.000005771 0.000000608 -0.000006563 13 1 0.000021686 -0.000000014 -0.000023716 14 1 0.000021697 0.000000015 -0.000023726 15 16 -0.000356925 0.000000587 0.000617725 16 8 0.000058159 -0.000000264 0.000073569 17 8 -0.000543807 -0.000000371 0.000319137 18 1 0.000016199 0.000000370 -0.000020592 19 1 0.000016208 -0.000000369 -0.000020604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617725 RMS 0.000145743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551322 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21450 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901555 -0.743982 -0.962751 2 6 0 0.901591 0.744062 -0.962711 3 6 0 1.945454 1.416411 -0.169846 4 6 0 2.868302 0.729108 0.529849 5 6 0 2.868268 -0.729203 0.529807 6 6 0 1.945389 -1.416423 -0.169926 7 6 0 -0.000658 -1.470430 -1.643632 8 6 0 -0.000585 1.470591 -1.643556 9 1 0 1.934387 2.506543 -0.180033 10 1 0 3.638975 1.228915 1.115147 11 1 0 3.638919 -1.229079 1.115076 12 1 0 1.934271 -2.506555 -0.180176 13 1 0 -0.788043 -1.040970 -2.247426 14 1 0 -0.787987 1.041200 -2.247377 15 16 0 -2.079726 0.000084 0.815811 16 8 0 -3.154970 -0.000083 -0.090365 17 8 0 -1.864509 -0.000200 2.204052 18 1 0 -0.008960 -2.550365 -1.653564 19 1 0 -0.008834 2.550526 -1.653430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090236 2.129649 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129650 13 H 2.143206 2.773391 4.222211 4.920903 4.602047 14 H 2.773389 2.143205 3.453784 4.602046 4.920902 15 S 3.550345 3.550336 4.379449 5.009613 5.009621 16 O 4.215429 4.215498 5.294063 6.098868 6.098822 17 O 4.270007 4.270084 4.707228 5.072902 5.072841 18 H 2.137587 3.487066 4.664382 4.878613 4.045019 19 H 3.487066 2.137587 2.703051 4.045019 4.878613 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393738 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658631 5.013098 4.305533 13 H 3.453784 1.081193 2.700497 4.926519 6.004812 14 H 4.222210 2.700496 1.081193 3.719202 5.562355 15 S 4.379465 3.540310 3.540297 4.836026 5.856890 16 O 5.293960 3.811069 3.811224 5.673868 7.008665 17 O 4.707099 4.521082 4.521231 5.138019 5.743237 18 H 2.703051 1.080013 4.020977 5.614286 5.937688 19 H 4.664382 4.020976 1.080012 2.439045 4.766360 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562356 3.719202 0.000000 14 H 6.004811 4.926517 2.082169 0.000000 15 S 5.856902 4.836052 3.483627 3.483623 0.000000 16 O 7.008598 5.673698 3.367299 3.367430 1.406167 17 O 5.743146 5.137809 4.696556 4.696662 1.404825 18 H 4.766359 2.439045 1.799421 3.722745 4.109827 19 H 5.937689 5.614286 3.722746 1.799422 4.109805 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.341073 4.982730 0.000000 19 H 4.341308 4.982961 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421820 0.5795453 0.5564263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5393228503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024739398E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123319 -0.000003781 -0.000152224 2 6 0.000123340 0.000003802 -0.000152265 3 6 0.000063649 -0.000005480 -0.000067818 4 6 -0.000003296 0.000003447 0.000006325 5 6 -0.000003301 -0.000003439 0.000006332 6 6 0.000063629 0.000005488 -0.000067797 7 6 0.000181527 0.000005042 -0.000220485 8 6 0.000181619 -0.000005033 -0.000220585 9 1 0.000005527 -0.000000583 -0.000006277 10 1 -0.000006560 -0.000000792 0.000004115 11 1 -0.000006559 0.000000793 0.000004115 12 1 0.000005524 0.000000583 -0.000006275 13 1 0.000020421 -0.000000041 -0.000022086 14 1 0.000020431 0.000000042 -0.000022097 15 16 -0.000340005 0.000000626 0.000589277 16 8 0.000064805 -0.000000284 0.000068433 17 8 -0.000524536 -0.000000388 0.000297779 18 1 0.000015228 0.000000351 -0.000019228 19 1 0.000015239 -0.000000351 -0.000019240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589277 RMS 0.000138689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348219 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45880 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906890 -0.743968 -0.969270 2 6 0 0.906927 0.744049 -0.969231 3 6 0 1.948120 1.416402 -0.172856 4 6 0 2.868405 0.729107 0.530216 5 6 0 2.868371 -0.729202 0.530174 6 6 0 1.948053 -1.416414 -0.172936 7 6 0 0.006996 -1.470378 -1.653231 8 6 0 0.007073 1.470539 -1.653160 9 1 0 1.937244 2.506532 -0.183299 10 1 0 3.637031 1.228909 1.118194 11 1 0 3.636975 -1.229073 1.118124 12 1 0 1.937126 -2.506543 -0.183439 13 1 0 -0.778630 -1.040736 -2.259181 14 1 0 -0.778569 1.040967 -2.259138 15 16 0 -2.084996 0.000095 0.825070 16 8 0 -3.153546 -0.000093 -0.089027 17 8 0 -1.881317 -0.000214 2.215108 18 1 0 -0.001261 -2.550296 -1.663389 19 1 0 -0.001129 2.550458 -1.663263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438182 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.143110 2.773181 4.222019 4.920767 4.601975 14 H 2.773180 2.143109 3.453745 4.601974 4.920766 15 S 3.567165 3.567154 4.389510 5.015434 5.015444 16 O 4.220820 4.220895 5.295326 6.097466 6.097417 17 O 4.297387 4.297470 4.730090 5.092212 5.092147 18 H 2.137607 3.487029 4.664382 4.878664 4.045107 19 H 3.487028 2.137606 2.703140 4.045107 4.878665 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393728 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457981 12 H 1.090235 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700203 4.926294 6.004666 14 H 4.222017 2.700202 1.081192 3.719224 5.562303 15 S 4.389533 3.560996 3.560980 4.845352 5.859820 16 O 5.295217 3.820667 3.820836 5.675227 7.005695 17 O 4.729953 4.548753 4.548915 5.159218 5.759004 18 H 2.703140 1.079997 4.020857 5.614265 5.937740 19 H 4.664382 4.020857 1.079997 2.439162 4.766467 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562304 3.719224 0.000000 14 H 6.004665 4.926292 2.081704 0.000000 15 S 5.859836 4.845389 3.507496 3.507493 0.000000 16 O 7.005625 5.675046 3.381233 3.381376 1.406191 17 O 5.758907 5.158995 4.724179 4.724298 1.404882 18 H 4.766466 2.439162 1.799456 3.722404 4.127818 19 H 5.937741 5.614265 3.722406 1.799456 4.127790 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 4.349604 5.008021 0.000000 19 H 4.349858 5.008272 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356687 0.5775781 0.5536388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2845702887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130617820512E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116124 -0.000003614 -0.000142577 2 6 0.000116143 0.000003637 -0.000142619 3 6 0.000060899 -0.000005224 -0.000064863 4 6 -0.000001369 0.000003294 0.000003167 5 6 -0.000001373 -0.000003286 0.000003177 6 6 0.000060877 0.000005231 -0.000064839 7 6 0.000170107 0.000004745 -0.000205192 8 6 0.000170207 -0.000004740 -0.000205301 9 1 0.000005280 -0.000000555 -0.000005986 10 1 -0.000005987 -0.000000753 0.000003499 11 1 -0.000005987 0.000000754 0.000003500 12 1 0.000005277 0.000000556 -0.000005983 13 1 0.000019142 -0.000000063 -0.000020485 14 1 0.000019154 0.000000063 -0.000020495 15 16 -0.000323345 0.000000656 0.000560906 16 8 0.000071414 -0.000000295 0.000063547 17 8 -0.000505097 -0.000000406 0.000276324 18 1 0.000014262 0.000000331 -0.000017884 19 1 0.000014274 -0.000000331 -0.000017899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560906 RMS 0.000131685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280240 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70311 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912195 -0.743954 -0.975715 2 6 0 0.912233 0.744036 -0.975678 3 6 0 1.950815 1.416392 -0.175898 4 6 0 2.868595 0.729107 0.530452 5 6 0 2.868561 -0.729201 0.530411 6 6 0 1.950748 -1.416404 -0.175976 7 6 0 0.014564 -1.470328 -1.662663 8 6 0 0.014646 1.470490 -1.662597 9 1 0 1.940129 2.506520 -0.186590 10 1 0 3.635222 1.228903 1.121029 11 1 0 3.635166 -1.229066 1.120959 12 1 0 1.940010 -2.506531 -0.186729 13 1 0 -0.769342 -1.040512 -2.270712 14 1 0 -0.769275 1.040743 -2.270675 15 16 0 -2.090257 0.000108 0.834354 16 8 0 -3.151858 -0.000104 -0.087842 17 8 0 -1.898404 -0.000229 2.226131 18 1 0 0.006350 -2.550229 -1.673035 19 1 0 0.006487 2.550392 -1.672917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875056 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218147 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187597 3.499278 3.922953 3.441797 2.129647 13 H 2.143019 2.772980 4.221834 4.920636 4.601906 14 H 2.772978 2.143018 3.453708 4.601905 4.920634 15 S 3.583949 3.583935 4.399629 5.021356 5.021370 16 O 4.225892 4.225972 5.296366 6.095892 6.095841 17 O 4.324860 4.324951 4.753215 5.111902 5.111832 18 H 2.137626 3.486992 4.664382 4.878714 4.045192 19 H 3.486992 2.137625 2.703227 4.045192 4.878715 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699921 4.926076 6.004526 14 H 4.221832 2.699919 1.081191 3.719245 5.562253 15 S 4.399658 3.581556 3.581537 4.854734 5.862869 16 O 5.296250 3.829863 3.830045 5.676376 7.002591 17 O 4.753067 4.576391 4.576569 5.180671 5.775209 18 H 2.703226 1.079983 4.020742 5.614244 5.937790 19 H 4.664382 4.020741 1.079982 2.439275 4.766570 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562254 3.719245 0.000000 14 H 6.004525 4.926074 2.081255 0.000000 15 S 5.862890 4.854780 3.531166 3.531164 0.000000 16 O 7.002517 5.676185 3.394665 3.394823 1.406216 17 O 5.775106 5.180431 4.751691 4.751823 1.404939 18 H 4.766569 2.439274 1.799489 3.722076 4.145718 19 H 5.937791 5.614244 3.722078 1.799490 4.145684 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 4.357781 5.033298 0.000000 19 H 4.358054 5.033573 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293629 0.5755906 0.5508705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0330245987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178535358E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108963 -0.000003440 -0.000133021 2 6 0.000108986 0.000003463 -0.000133073 3 6 0.000058164 -0.000004946 -0.000061907 4 6 0.000000609 0.000003111 0.000000149 5 6 0.000000605 -0.000003101 0.000000158 6 6 0.000058141 0.000004953 -0.000061877 7 6 0.000158729 0.000004438 -0.000190119 8 6 0.000158836 -0.000004435 -0.000190234 9 1 0.000005038 -0.000000528 -0.000005697 10 1 -0.000005403 -0.000000711 0.000002908 11 1 -0.000005402 0.000000712 0.000002908 12 1 0.000005034 0.000000529 -0.000005695 13 1 0.000017859 -0.000000079 -0.000018916 14 1 0.000017869 0.000000080 -0.000018925 15 16 -0.000307020 0.000000692 0.000532697 16 8 0.000077949 -0.000000310 0.000058984 17 8 -0.000485560 -0.000000428 0.000254789 18 1 0.000013294 0.000000311 -0.000016555 19 1 0.000013309 -0.000000310 -0.000016572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532697 RMS 0.000124759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375868 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94742 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917464 -0.743940 -0.982080 2 6 0 0.917504 0.744023 -0.982045 3 6 0 1.953546 1.416383 -0.178973 4 6 0 2.868885 0.729106 0.530548 5 6 0 2.868851 -0.729200 0.530507 6 6 0 1.953477 -1.416394 -0.179050 7 6 0 0.022035 -1.470280 -1.671912 8 6 0 0.022121 1.470443 -1.671853 9 1 0 1.943046 2.506508 -0.189909 10 1 0 3.633567 1.228896 1.123635 11 1 0 3.633510 -1.229060 1.123565 12 1 0 1.942925 -2.506518 -0.190045 13 1 0 -0.760199 -1.040296 -2.281993 14 1 0 -0.760126 1.040528 -2.281964 15 16 0 -2.095508 0.000121 0.843661 16 8 0 -3.149884 -0.000116 -0.086825 17 8 0 -1.915790 -0.000246 2.237115 18 1 0 0.013858 -2.550166 -1.682486 19 1 0 0.014003 2.550329 -1.682378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526944 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218138 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962743 3.470733 2.134107 1.089166 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187595 3.499252 3.922931 3.441791 2.129646 13 H 2.142931 2.772786 4.221655 4.920510 4.601841 14 H 2.772784 2.142930 3.453673 4.601840 4.920509 15 S 3.600688 3.600671 4.409809 5.027391 5.027408 16 O 4.230611 4.230698 5.297165 6.094136 6.094082 17 O 4.352427 4.352525 4.776618 5.132001 5.131926 18 H 2.137644 3.486957 4.664381 4.878762 4.045273 19 H 3.486957 2.137644 2.703310 4.045274 4.878763 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699649 4.925867 6.004391 14 H 4.221654 2.699647 1.081191 3.719265 5.562206 15 S 4.409846 3.601968 3.601946 4.864171 5.866053 16 O 5.297041 3.838613 3.838812 5.677299 6.999349 17 O 4.776458 4.603982 4.604178 5.202391 5.791890 18 H 2.703309 1.079969 4.020631 5.614223 5.937838 19 H 4.664381 4.020630 1.079968 2.439383 4.766669 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562206 3.719265 0.000000 14 H 6.004390 4.925865 2.080823 0.000000 15 S 5.866079 4.864230 3.554607 3.554606 0.000000 16 O 6.999270 5.677095 3.407541 3.407715 1.406241 17 O 5.791779 5.202133 4.779062 4.779210 1.404995 18 H 4.766668 2.439382 1.799522 3.721761 4.163509 19 H 5.937838 5.614223 3.721762 1.799522 4.163469 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 4.365565 5.058548 0.000000 19 H 4.365861 5.058849 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232717 0.5735827 0.5481226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7848456005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707288682E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101855 -0.000003241 -0.000123595 2 6 0.000101882 0.000003264 -0.000123644 3 6 0.000055484 -0.000004646 -0.000058947 4 6 0.000002625 0.000002932 -0.000002739 5 6 0.000002619 -0.000002922 -0.000002726 6 6 0.000055459 0.000004655 -0.000058918 7 6 0.000147431 0.000004126 -0.000175314 8 6 0.000147545 -0.000004123 -0.000175440 9 1 0.000004796 -0.000000497 -0.000005407 10 1 -0.000004809 -0.000000666 0.000002344 11 1 -0.000004809 0.000000667 0.000002346 12 1 0.000004793 0.000000497 -0.000005403 13 1 0.000016568 -0.000000097 -0.000017373 14 1 0.000016581 0.000000097 -0.000017384 15 16 -0.000291104 0.000000735 0.000504688 16 8 0.000084358 -0.000000325 0.000054804 17 8 -0.000465984 -0.000000455 0.000233251 18 1 0.000012348 0.000000288 -0.000015263 19 1 0.000012362 -0.000000289 -0.000015279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504688 RMS 0.000117935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656759 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19172 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922690 -0.743926 -0.988353 2 6 0 0.922732 0.744010 -0.988321 3 6 0 1.956314 1.416374 -0.182083 4 6 0 2.869287 0.729106 0.530491 5 6 0 2.869253 -0.729199 0.530451 6 6 0 1.956244 -1.416385 -0.182157 7 6 0 0.029393 -1.470234 -1.680960 8 6 0 0.029485 1.470397 -1.680908 9 1 0 1.945998 2.506496 -0.193256 10 1 0 3.632087 1.228890 1.125992 11 1 0 3.632030 -1.229053 1.125922 12 1 0 1.945874 -2.506506 -0.193389 13 1 0 -0.751223 -1.040088 -2.292998 14 1 0 -0.751143 1.040321 -2.292978 15 16 0 -2.100749 0.000137 0.852991 16 8 0 -3.147601 -0.000129 -0.085989 17 8 0 -1.933492 -0.000265 2.248052 18 1 0 0.021252 -2.550104 -1.691725 19 1 0 0.021405 2.550268 -1.691627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343580 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499227 3.922910 3.441784 2.129646 13 H 2.142847 2.772600 4.221484 4.920389 4.601778 14 H 2.772598 2.142846 3.453639 4.601777 4.920388 15 S 3.617369 3.617348 4.420053 5.033553 5.033575 16 O 4.234945 4.235039 5.297704 6.092190 6.092132 17 O 4.380083 4.380190 4.800314 5.152541 5.152461 18 H 2.137663 3.486923 4.664380 4.878808 4.045352 19 H 3.486922 2.137662 2.703389 4.045352 4.878809 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453640 1.081192 2.699388 4.925665 6.004262 14 H 4.221482 2.699386 1.081192 3.719284 5.562159 15 S 4.420097 3.622209 3.622183 4.873667 5.869393 16 O 5.297572 3.846873 3.847089 5.677977 6.995967 17 O 4.800142 4.631507 4.631723 5.224392 5.809088 18 H 2.703389 1.079955 4.020524 5.614202 5.937883 19 H 4.664380 4.020524 1.079954 2.439485 4.766764 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562160 3.719284 0.000000 14 H 6.004260 4.925663 2.080409 0.000000 15 S 5.869425 4.873739 3.577784 3.577784 0.000000 16 O 6.995883 5.677759 3.419800 3.419992 1.406266 17 O 5.808970 5.224114 4.806260 4.806425 1.405052 18 H 4.766763 2.439484 1.799554 3.721458 4.181171 19 H 5.937884 5.614202 3.721459 1.799554 4.181123 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 4.372915 5.083753 0.000000 19 H 4.373237 5.084084 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174034 0.5715541 0.5453960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5402110092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204607098E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094846 -0.000003034 -0.000114325 2 6 0.000094871 0.000003057 -0.000114378 3 6 0.000052846 -0.000004329 -0.000056007 4 6 0.000004686 0.000002738 -0.000005479 5 6 0.000004677 -0.000002727 -0.000005462 6 6 0.000052818 0.000004337 -0.000055975 7 6 0.000136264 0.000003799 -0.000160821 8 6 0.000136388 -0.000003798 -0.000160953 9 1 0.000004562 -0.000000463 -0.000005120 10 1 -0.000004205 -0.000000619 0.000001811 11 1 -0.000004205 0.000000620 0.000001812 12 1 0.000004558 0.000000464 -0.000005116 13 1 0.000015281 -0.000000106 -0.000015875 14 1 0.000015295 0.000000108 -0.000015887 15 16 -0.000275696 0.000000777 0.000476991 16 8 0.000090620 -0.000000342 0.000051077 17 8 -0.000446436 -0.000000480 0.000211715 18 1 0.000011408 0.000000267 -0.000013996 19 1 0.000011423 -0.000000267 -0.000014011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476991 RMS 0.000111244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170093 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43603 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927867 -0.743913 -0.994525 2 6 0 0.927911 0.743997 -0.994495 3 6 0 1.959126 1.416365 -0.185227 4 6 0 2.869818 0.729105 0.530270 5 6 0 2.869783 -0.729198 0.530231 6 6 0 1.959055 -1.416375 -0.185300 7 6 0 0.036623 -1.470190 -1.689786 8 6 0 0.036722 1.470354 -1.689742 9 1 0 1.948989 2.506484 -0.196631 10 1 0 3.630806 1.228883 1.128077 11 1 0 3.630749 -1.229046 1.128008 12 1 0 1.948863 -2.506493 -0.196762 13 1 0 -0.742438 -1.039889 -2.303696 14 1 0 -0.742351 1.040122 -2.303685 15 16 0 -2.105978 0.000154 0.862340 16 8 0 -3.144985 -0.000144 -0.085351 17 8 0 -1.951531 -0.000286 2.258933 18 1 0 0.028514 -2.550046 -1.700731 19 1 0 0.028678 2.550210 -1.700646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218120 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499200 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134112 1.089153 2.184184 11 H 3.470745 3.962732 3.393687 2.184185 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.142767 2.772422 4.221320 4.920274 4.601718 14 H 2.772419 2.142765 3.453607 4.601717 4.920273 15 S 3.633978 3.633954 4.430364 5.039860 5.039886 16 O 4.238857 4.238958 5.297964 6.090045 6.089983 17 O 4.407823 4.407941 4.824320 5.173558 5.173470 18 H 2.137681 3.486889 4.664378 4.878853 4.045427 19 H 3.486889 2.137680 2.703466 4.045428 4.878853 6 7 8 9 10 6 C 0.000000 7 C 2.441744 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638127 0.000000 10 H 3.393686 5.305045 4.573386 2.493115 0.000000 11 H 2.134111 4.573385 5.305046 4.305481 2.457930 12 H 1.090226 2.638126 4.658390 5.012977 4.305481 13 H 3.453607 1.081194 2.699139 4.925471 6.004137 14 H 4.221318 2.699137 1.081194 3.719302 5.562115 15 S 4.430417 3.642252 3.642222 4.883223 5.872911 16 O 5.297822 3.854591 3.854828 5.678392 6.992443 17 O 4.824134 4.658944 4.659182 5.246690 5.826851 18 H 2.703466 1.079942 4.020423 5.614181 5.937926 19 H 4.664378 4.020423 1.079941 2.439583 4.766855 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719301 0.000000 14 H 6.004135 4.925468 2.080011 0.000000 15 S 5.872951 4.883310 3.600654 3.600657 0.000000 16 O 6.992353 5.678159 3.431378 3.431590 1.406291 17 O 5.826723 5.246389 4.833246 4.833431 1.405107 18 H 4.766854 2.439582 1.799585 3.721168 4.198680 19 H 5.937927 5.614181 3.721170 1.799586 4.198623 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 4.379788 5.108894 0.000000 19 H 4.380139 5.109259 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117678 0.5695045 0.5426919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2993251634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671139674E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087990 -0.000002802 -0.000105251 2 6 0.000088010 0.000002826 -0.000105300 3 6 0.000050258 -0.000003986 -0.000053105 4 6 0.000006783 0.000002514 -0.000008058 5 6 0.000006781 -0.000002505 -0.000008044 6 6 0.000050226 0.000003995 -0.000053067 7 6 0.000125245 0.000003462 -0.000146672 8 6 0.000125388 -0.000003461 -0.000146822 9 1 0.000004334 -0.000000428 -0.000004838 10 1 -0.000003593 -0.000000568 0.000001309 11 1 -0.000003595 0.000000569 0.000001311 12 1 0.000004328 0.000000428 -0.000004833 13 1 0.000013999 -0.000000110 -0.000014419 14 1 0.000014015 0.000000112 -0.000014434 15 16 -0.000260886 0.000000822 0.000449694 16 8 0.000096704 -0.000000361 0.000047860 17 8 -0.000426977 -0.000000507 0.000190214 18 1 0.000010486 0.000000243 -0.000012763 19 1 0.000010506 -0.000000243 -0.000012783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449694 RMS 0.000104715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958039 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68033 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932988 -0.743899 -1.000582 2 6 0 0.933034 0.743984 -1.000555 3 6 0 1.961987 1.416356 -0.188409 4 6 0 2.870495 0.729104 0.529870 5 6 0 2.870459 -0.729197 0.529831 6 6 0 1.961913 -1.416365 -0.188480 7 6 0 0.043707 -1.470149 -1.698365 8 6 0 0.043814 1.470314 -1.698331 9 1 0 1.952026 2.506472 -0.200037 10 1 0 3.629753 1.228877 1.129866 11 1 0 3.629695 -1.229039 1.129797 12 1 0 1.951897 -2.506481 -0.200164 13 1 0 -0.733875 -1.039698 -2.314048 14 1 0 -0.733778 1.039932 -2.314049 15 16 0 -2.111195 0.000174 0.871704 16 8 0 -3.142010 -0.000161 -0.084927 17 8 0 -1.969930 -0.000311 2.269747 18 1 0 0.035627 -2.549990 -1.709480 19 1 0 0.035803 2.550155 -1.709409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875057 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343562 2.486006 3.780433 4.218112 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129644 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.142690 2.772250 4.221162 4.920164 4.601661 14 H 2.772248 2.142689 3.453576 4.601659 4.920162 15 S 3.650500 3.650472 4.440746 5.046328 5.046359 16 O 4.242308 4.242419 5.297925 6.087694 6.087627 17 O 4.435641 4.435770 4.848654 5.195087 5.194993 18 H 2.137699 3.486858 4.664377 4.878895 4.045500 19 H 3.486857 2.137698 2.703540 4.045500 4.878896 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134113 4.573395 5.305032 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 3.453577 1.081197 2.698901 4.925284 6.004017 14 H 4.221160 2.698899 1.081196 3.719318 5.562072 15 S 4.440809 3.662063 3.662029 4.892844 5.876635 16 O 5.297772 3.861714 3.861974 5.678526 6.988779 17 O 4.848452 4.686264 4.686529 5.269301 5.845227 18 H 2.703539 1.079928 4.020328 5.614161 5.937967 19 H 4.664377 4.020327 1.079928 2.439677 4.766942 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562073 3.719318 0.000000 14 H 6.004015 4.925282 2.079630 0.000000 15 S 5.876682 4.892947 3.623170 3.623176 0.000000 16 O 6.988682 5.678275 3.442199 3.442436 1.406315 17 O 5.845089 5.268973 4.859973 4.860182 1.405162 18 H 4.766941 2.439675 1.799616 3.720891 4.216004 19 H 5.937968 5.614161 3.720892 1.799616 4.215941 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 4.386135 5.133943 0.000000 19 H 4.386520 5.134348 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063765 0.5674335 0.5400116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0624224184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107655750E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081265 -0.000002557 -0.000096370 2 6 0.000081296 0.000002584 -0.000096434 3 6 0.000047760 -0.000003627 -0.000050259 4 6 0.000008907 0.000002291 -0.000010476 5 6 0.000008901 -0.000002281 -0.000010460 6 6 0.000047725 0.000003634 -0.000050219 7 6 0.000114459 0.000003113 -0.000132945 8 6 0.000114612 -0.000003113 -0.000133102 9 1 0.000004113 -0.000000391 -0.000004559 10 1 -0.000002977 -0.000000513 0.000000843 11 1 -0.000002978 0.000000514 0.000000844 12 1 0.000004108 0.000000392 -0.000004555 13 1 0.000012731 -0.000000112 -0.000013015 14 1 0.000012748 0.000000113 -0.000013030 15 16 -0.000246745 0.000000869 0.000422870 16 8 0.000102572 -0.000000379 0.000045230 17 8 -0.000407674 -0.000000537 0.000168778 18 1 0.000009580 0.000000219 -0.000011560 19 1 0.000009599 -0.000000219 -0.000011580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422870 RMS 0.000098377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080615 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92463 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938044 -0.743886 -1.006510 2 6 0 0.938094 0.743971 -1.006487 3 6 0 1.964903 1.416346 -0.191629 4 6 0 2.871337 0.729103 0.529275 5 6 0 2.871301 -0.729196 0.529237 6 6 0 1.964827 -1.416355 -0.191697 7 6 0 0.050623 -1.470110 -1.706669 8 6 0 0.050740 1.470276 -1.706647 9 1 0 1.955113 2.506460 -0.203474 10 1 0 3.628957 1.228870 1.131331 11 1 0 3.628899 -1.229033 1.131263 12 1 0 1.954980 -2.506468 -0.203597 13 1 0 -0.725563 -1.039516 -2.324016 14 1 0 -0.725455 1.039750 -2.324030 15 16 0 -2.116400 0.000196 0.881078 16 8 0 -3.138651 -0.000181 -0.084734 17 8 0 -1.988710 -0.000338 2.280479 18 1 0 0.042571 -2.549937 -1.717944 19 1 0 0.042761 2.550103 -1.717890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875057 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674840 4.218106 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142617 2.772086 4.221011 4.920058 4.601606 14 H 2.772083 2.142615 3.453546 4.601605 4.920056 15 S 3.666916 3.666883 4.451203 5.052978 5.053015 16 O 4.245258 4.245378 5.297569 6.085131 6.085059 17 O 4.463525 4.463667 4.873333 5.217170 5.217067 18 H 2.137716 3.486827 4.664375 4.878936 4.045570 19 H 3.486826 2.137716 2.703610 4.045570 4.878936 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393663 5.305017 4.573405 2.493129 0.000000 11 H 2.134115 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638150 4.658303 5.012928 4.305460 13 H 3.453547 1.081200 2.698675 4.925105 6.003902 14 H 4.221009 2.698672 1.081200 3.719333 5.562031 15 S 4.451278 3.681606 3.681569 4.902533 5.880595 16 O 5.297403 3.868183 3.868470 5.678361 6.984977 17 O 4.873111 4.713434 4.713729 5.292240 5.864272 18 H 2.703609 1.079916 4.020237 5.614141 5.938006 19 H 4.664375 4.020237 1.079915 2.439765 4.767024 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562032 3.719333 0.000000 14 H 6.003900 4.925102 2.079266 0.000000 15 S 5.880650 4.902654 3.645278 3.645287 0.000000 16 O 6.984873 5.678088 3.452187 3.452451 1.406339 17 O 5.864121 5.291882 4.886390 4.886625 1.405215 18 H 4.767024 2.439764 1.799646 3.720626 4.233113 19 H 5.938007 5.614141 3.720628 1.799646 4.233041 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 4.391902 5.158870 0.000000 19 H 4.392326 5.159320 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012431 0.5653407 0.5373566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8297680849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515040293E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074743 -0.000002293 -0.000087748 2 6 0.000074777 0.000002321 -0.000087818 3 6 0.000045344 -0.000003245 -0.000047467 4 6 0.000011054 0.000002049 -0.000012731 5 6 0.000011046 -0.000002038 -0.000012713 6 6 0.000045305 0.000003252 -0.000047424 7 6 0.000103918 0.000002757 -0.000119650 8 6 0.000104083 -0.000002757 -0.000119818 9 1 0.000003900 -0.000000352 -0.000004286 10 1 -0.000002358 -0.000000455 0.000000411 11 1 -0.000002358 0.000000456 0.000000412 12 1 0.000003894 0.000000352 -0.000004281 13 1 0.000011478 -0.000000109 -0.000011663 14 1 0.000011496 0.000000109 -0.000011678 15 16 -0.000233361 0.000000920 0.000396608 16 8 0.000108200 -0.000000398 0.000043233 17 8 -0.000388580 -0.000000569 0.000147433 18 1 0.000008699 0.000000194 -0.000010399 19 1 0.000008720 -0.000000194 -0.000010421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396608 RMS 0.000092260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601506 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16893 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943026 -0.743872 -1.012292 2 6 0 0.943079 0.743959 -1.012273 3 6 0 1.967882 1.416337 -0.194890 4 6 0 2.872368 0.729102 0.528467 5 6 0 2.872331 -0.729194 0.528431 6 6 0 1.967803 -1.416345 -0.194954 7 6 0 0.057350 -1.470074 -1.714665 8 6 0 0.057478 1.470241 -1.714657 9 1 0 1.958259 2.506448 -0.206944 10 1 0 3.628455 1.228864 1.132440 11 1 0 3.628395 -1.229026 1.132373 12 1 0 1.958121 -2.506455 -0.207062 13 1 0 -0.717540 -1.039341 -2.333551 14 1 0 -0.717419 1.039577 -2.333581 15 16 0 -2.121591 0.000222 0.890452 16 8 0 -3.134881 -0.000203 -0.084791 17 8 0 -2.007893 -0.000370 2.291112 18 1 0 0.049321 -2.549887 -1.726091 19 1 0 0.049527 2.550054 -1.726056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.142547 2.771929 4.220867 4.919957 4.601554 14 H 2.771926 2.142545 3.453518 4.601553 4.919956 15 S 3.683204 3.683167 4.461742 5.059835 5.059878 16 O 4.247662 4.247795 5.296876 6.082353 6.082275 17 O 4.491459 4.491617 4.898372 5.239847 5.239734 18 H 2.137734 3.486798 4.664374 4.878975 4.045636 19 H 3.486797 2.137733 2.703677 4.045637 4.878976 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393652 5.305004 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 3.453519 1.081205 2.698460 4.924934 6.003792 14 H 4.220864 2.698457 1.081205 3.719347 5.561992 15 S 4.461829 3.700837 3.700796 4.912293 5.884824 16 O 5.296696 3.873933 3.874251 5.677877 6.981044 17 O 4.898129 4.740413 4.740742 5.315522 5.884042 18 H 2.703677 1.079903 4.020153 5.614122 5.938043 19 H 4.664374 4.020152 1.079902 2.439849 4.767103 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561993 3.719347 0.000000 14 H 6.003790 4.924930 2.078918 0.000000 15 S 5.884889 4.912435 3.666912 3.666926 0.000000 16 O 6.980932 5.677581 3.461252 3.461549 1.406363 17 O 5.883878 5.315130 4.912431 4.912697 1.405267 18 H 4.767102 2.439847 1.799675 3.720374 4.249966 19 H 5.938044 5.614122 3.720376 1.799676 4.249884 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.397033 5.183636 0.000000 19 H 4.397501 5.184138 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963833 0.5632256 0.5347285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6016697321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\cheletropic irc.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894288975E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068435 -0.000002008 -0.000079399 2 6 0.000068471 0.000002038 -0.000079474 3 6 0.000043027 -0.000002844 -0.000044742 4 6 0.000013219 0.000001793 -0.000014823 5 6 0.000013210 -0.000001782 -0.000014802 6 6 0.000042985 0.000002851 -0.000044696 7 6 0.000093666 0.000002392 -0.000106827 8 6 0.000093845 -0.000002393 -0.000107008 9 1 0.000003696 -0.000000311 -0.000004020 10 1 -0.000001739 -0.000000395 0.000000014 11 1 -0.000001739 0.000000396 0.000000015 12 1 0.000003690 0.000000311 -0.000004014 13 1 0.000010246 -0.000000100 -0.000010365 14 1 0.000010266 0.000000101 -0.000010382 15 16 -0.000220808 0.000000976 0.000370976 16 8 0.000113569 -0.000000420 0.000041931 17 8 -0.000369753 -0.000000605 0.000126203 18 1 0.000007845 0.000000168 -0.000009281 19 1 0.000007868 -0.000000169 -0.000009304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370976 RMS 0.000086393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599476 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41322 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41322 2 -0.01735 -14.16893 3 -0.01731 -13.92463 4 -0.01727 -13.68033 5 -0.01722 -13.43603 6 -0.01717 -13.19172 7 -0.01712 -12.94742 8 -0.01706 -12.70311 9 -0.01700 -12.45880 10 -0.01694 -12.21450 11 -0.01688 -11.97019 12 -0.01681 -11.72588 13 -0.01673 -11.48157 14 -0.01666 -11.23726 15 -0.01658 -10.99295 16 -0.01650 -10.74864 17 -0.01641 -10.50433 18 -0.01632 -10.26002 19 -0.01623 -10.01571 20 -0.01614 -9.77140 21 -0.01604 -9.52709 22 -0.01593 -9.28278 23 -0.01583 -9.03847 24 -0.01572 -8.79416 25 -0.01560 -8.54985 26 -0.01548 -8.30554 27 -0.01536 -8.06123 28 -0.01523 -7.81692 29 -0.01510 -7.57261 30 -0.01495 -7.32830 31 -0.01480 -7.08399 32 -0.01464 -6.83969 33 -0.01447 -6.59538 34 -0.01429 -6.35107 35 -0.01409 -6.10676 36 -0.01388 -5.86245 37 -0.01366 -5.61814 38 -0.01341 -5.37384 39 -0.01315 -5.12953 40 -0.01286 -4.88524 41 -0.01255 -4.64095 42 -0.01221 -4.39667 43 -0.01184 -4.15240 44 -0.01143 -3.90814 45 -0.01098 -3.66388 46 -0.01049 -3.41963 47 -0.00995 -3.17538 48 -0.00935 -2.93114 49 -0.00869 -2.68689 50 -0.00797 -2.44264 51 -0.00718 -2.19838 52 -0.00634 -1.95412 53 -0.00543 -1.70985 54 -0.00448 -1.46557 55 -0.00351 -1.22130 56 -0.00254 -0.97702 57 -0.00162 -0.73275 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48849 63 -0.00340 0.73276 64 -0.00647 0.97704 65 -0.01052 1.22132 66 -0.01536 1.46560 67 -0.02077 1.70988 68 -0.02655 1.95416 69 -0.03252 2.19844 70 -0.03854 2.44271 71 -0.04448 2.68699 72 -0.05024 2.93127 73 -0.05572 3.17555 74 -0.06082 3.41981 75 -0.06549 3.66406 76 -0.06964 3.90826 77 -0.07325 4.15241 78 -0.07631 4.39643 79 -0.07884 4.64031 80 -0.08093 4.88409 81 -0.08267 5.12793 82 -0.08415 5.37191 83 -0.08540 5.61597 84 -0.08648 5.86001 85 -0.08741 6.10400 86 -0.08822 6.34795 87 -0.08895 6.59193 88 -0.08963 6.83598 89 -0.09026 7.08013 90 -0.09087 7.32434 91 -0.09145 7.56860 92 -0.09202 7.81288 93 -0.09257 8.05718 94 -0.09310 8.30148 95 -0.09362 8.54578 96 -0.09413 8.79009 97 -0.09462 9.03440 98 -0.09510 9.27871 99 -0.09556 9.52301 100 -0.09601 9.76732 101 -0.09645 10.01163 102 -0.09687 10.25594 103 -0.09729 10.50025 104 -0.09768 10.74456 105 -0.09807 10.98887 106 -0.09845 11.23318 107 -0.09881 11.47749 108 -0.09916 11.72180 109 -0.09950 11.96611 110 -0.09983 12.21042 111 -0.10014 12.45473 112 -0.10045 12.69904 113 -0.10075 12.94335 114 -0.10103 13.18766 115 -0.10130 13.43197 116 -0.10157 13.67628 117 -0.10182 13.92059 118 -0.10207 14.16490 119 -0.10230 14.40921 120 -0.10253 14.65352 121 -0.10274 14.89783 122 -0.10295 15.14214 123 -0.10314 15.38645 124 -0.10333 15.63076 125 -0.10351 15.87506 126 -0.10369 16.11937 127 -0.10385 16.36368 128 -0.10401 16.60799 129 -0.10415 16.85230 130 -0.10429 17.09661 131 -0.10443 17.34092 132 -0.10455 17.58523 133 -0.10467 17.82954 134 -0.10478 18.07385 135 -0.10488 18.31816 136 -0.10498 18.56247 137 -0.10507 18.80678 138 -0.10515 19.05109 139 -0.10523 19.29540 140 -0.10530 19.53971 141 -0.10536 19.78402 142 -0.10541 20.02834 143 -0.10547 20.27265 144 -0.10551 20.51696 145 -0.10555 20.76127 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943026 -0.743872 -1.012292 2 6 0 0.943079 0.743959 -1.012273 3 6 0 1.967882 1.416337 -0.194890 4 6 0 2.872368 0.729102 0.528467 5 6 0 2.872331 -0.729194 0.528431 6 6 0 1.967803 -1.416345 -0.194954 7 6 0 0.057350 -1.470074 -1.714665 8 6 0 0.057478 1.470241 -1.714657 9 1 0 1.958259 2.506448 -0.206944 10 1 0 3.628455 1.228864 1.132440 11 1 0 3.628395 -1.229026 1.132373 12 1 0 1.958121 -2.506455 -0.207062 13 1 0 -0.717540 -1.039341 -2.333551 14 1 0 -0.717419 1.039577 -2.333581 15 16 0 -2.121591 0.000222 0.890452 16 8 0 -3.134881 -0.000203 -0.084791 17 8 0 -2.007893 -0.000370 2.291112 18 1 0 0.049321 -2.549887 -1.726091 19 1 0 0.049527 2.550054 -1.726056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.142547 2.771929 4.220867 4.919957 4.601554 14 H 2.771926 2.142545 3.453518 4.601553 4.919956 15 S 3.683204 3.683167 4.461742 5.059835 5.059878 16 O 4.247662 4.247795 5.296876 6.082353 6.082275 17 O 4.491459 4.491617 4.898372 5.239847 5.239734 18 H 2.137734 3.486798 4.664374 4.878975 4.045636 19 H 3.486797 2.137733 2.703677 4.045637 4.878976 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393652 5.305004 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 3.453519 1.081205 2.698460 4.924934 6.003792 14 H 4.220864 2.698457 1.081205 3.719347 5.561992 15 S 4.461829 3.700837 3.700796 4.912293 5.884824 16 O 5.296696 3.873933 3.874251 5.677877 6.981044 17 O 4.898129 4.740413 4.740742 5.315522 5.884042 18 H 2.703677 1.079903 4.020153 5.614122 5.938043 19 H 4.664374 4.020152 1.079902 2.439849 4.767103 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561993 3.719347 0.000000 14 H 6.003790 4.924930 2.078918 0.000000 15 S 5.884889 4.912435 3.666912 3.666926 0.000000 16 O 6.980932 5.677581 3.461252 3.461549 1.406363 17 O 5.883878 5.315130 4.912431 4.912697 1.405267 18 H 4.767102 2.439847 1.799675 3.720374 4.249966 19 H 5.938044 5.614122 3.720376 1.799676 4.249884 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.397033 5.183636 0.000000 19 H 4.397501 5.184138 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963833 0.5632256 0.5347285 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946363 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133026 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133036 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174322 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369072 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369085 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836007 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841571 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841573 Mulliken charges: 1 1 C 0.053637 2 C 0.053652 3 C -0.174335 4 C -0.133026 5 C -0.133036 6 C -0.174322 7 C -0.369072 8 C -0.369085 9 H 0.152434 10 H 0.148358 11 H 0.148359 12 H 0.152435 13 H 0.163995 14 H 0.163993 15 S 1.143273 16 O -0.576386 17 O -0.567730 18 H 0.158429 19 H 0.158427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053637 2 C 0.053652 3 C -0.021902 4 C 0.015332 5 C 0.015323 6 C -0.021887 7 C -0.046648 8 C -0.046665 15 S 1.143273 16 O -0.576386 17 O -0.567730 APT charges: 1 1 C 0.053637 2 C 0.053652 3 C -0.174335 4 C -0.133026 5 C -0.133036 6 C -0.174322 7 C -0.369072 8 C -0.369085 9 H 0.152434 10 H 0.148358 11 H 0.148359 12 H 0.152435 13 H 0.163995 14 H 0.163993 15 S 1.143273 16 O -0.576386 17 O -0.567730 18 H 0.158429 19 H 0.158427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053637 2 C 0.053652 3 C -0.021902 4 C 0.015332 5 C 0.015323 6 C -0.021887 7 C -0.046648 8 C -0.046665 15 S 1.143273 16 O -0.576386 17 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0022 Z= -0.6505 Tot= 2.5798 N-N= 3.206016697321D+02 E-N=-5.697960555485D+02 KE=-3.403485999565D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 0.002 70.631 51.869 -0.005 77.914 This type of calculation cannot be archived. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 8 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 15:21:48 2016.