Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14504. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71872 -1.13948 -0.45122 C -1.56565 -1.55528 0.12457 C -0.58464 -0.60649 0.64635 C -0.88534 0.81543 0.51389 C -2.13036 1.19744 -0.14328 C -3.01049 0.27173 -0.59295 H -3.45783 -1.84877 -0.82416 H -1.33713 -2.61445 0.23603 H -2.32775 2.26496 -0.2478 H -3.94743 0.55317 -1.0683 O 3.25486 -0.6513 -0.16746 S 1.98392 -0.16852 -0.60383 O 1.45939 1.18658 -0.5541 C 0.04296 1.76559 0.8512 H -0.06652 2.80513 0.56494 H 0.86739 1.59246 1.53326 C 0.63154 -1.04454 1.10566 H 1.24724 -0.46904 1.7891 H 0.8895 -2.09576 1.12544 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 -2.718722 -1.139480 -0.451223 2 6 0 -1.565650 -1.555283 0.124570 3 6 0 -0.584638 -0.606488 0.646351 4 6 0 -0.885344 0.815431 0.513885 5 6 0 -2.130355 1.197437 -0.143282 6 6 0 -3.010491 0.271726 -0.592946 7 1 0 -3.457826 -1.848774 -0.824157 8 1 0 -1.337127 -2.614448 0.236032 9 1 0 -2.327746 2.264961 -0.247799 10 1 0 -3.947430 0.553171 -1.068299 11 8 0 3.254864 -0.651298 -0.167457 12 16 0 1.983920 -0.168518 -0.603832 13 8 0 1.459392 1.186575 -0.554104 14 6 0 0.042955 1.765587 0.851197 15 1 0 -0.066523 2.805131 0.564943 16 1 0 0.867389 1.592464 1.533259 17 6 0 0.631538 -1.044535 1.105662 18 1 0 1.247239 -0.469044 1.789103 19 1 0 0.889500 -2.095762 1.125444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458264 1.461113 0.000000 4 C 2.848576 2.496932 1.459392 0.000000 5 C 2.429441 2.822783 2.503379 1.458715 0.000000 6 C 1.448004 2.437285 2.862146 2.457018 1.354171 7 H 1.090162 2.136949 3.458450 3.937767 3.391927 8 H 2.134632 1.089255 2.183233 3.470645 3.911976 9 H 3.432850 3.913274 3.476082 2.182160 1.090639 10 H 2.180728 3.397262 3.948823 3.456654 2.138340 11 O 6.000215 4.913229 3.925056 4.444867 5.693768 12 S 4.804258 3.879837 2.890029 3.232665 4.359495 13 O 4.783069 4.138751 2.972243 2.603101 3.613195 14 C 4.214567 3.760821 2.462230 1.370516 2.456636 15 H 4.860731 4.631902 3.451697 2.152204 2.710289 16 H 4.925635 4.220473 2.780356 2.171400 3.457355 17 C 3.695558 2.459886 1.371837 2.471964 3.770193 18 H 4.604063 3.444260 2.163457 2.797136 4.233133 19 H 4.052113 2.705851 2.149546 3.463975 4.644820 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.437638 2.491510 0.000000 9 H 2.135007 4.304891 5.002404 0.000000 10 H 1.087670 2.463464 4.306828 2.495360 0.000000 11 O 6.347258 6.850212 5.010304 6.298933 7.357670 12 S 5.013788 5.699509 4.209192 4.963773 5.993119 13 O 4.562709 5.784920 4.784622 3.949576 5.468027 14 C 3.693332 5.303384 4.633332 2.660336 4.591034 15 H 4.052875 5.923628 5.576240 2.462816 4.774960 16 H 4.615523 6.008911 4.923494 3.719315 5.570522 17 C 4.228734 4.592810 2.663930 4.641334 5.314670 18 H 4.934690 5.556115 3.700505 4.940068 6.016166 19 H 4.875222 4.770869 2.453152 5.590382 5.935086 11 12 13 14 15 11 O 0.000000 12 S 1.427865 0.000000 13 O 2.598267 1.453919 0.000000 14 C 4.146727 3.102453 2.077599 0.000000 15 H 4.849219 3.796438 2.490062 1.083780 0.000000 16 H 3.691469 2.985776 2.207328 1.083915 1.811184 17 C 2.942330 2.349194 2.901382 2.882355 3.949632 18 H 2.809253 2.521736 2.876926 2.706205 3.734268 19 H 3.058270 2.811124 3.730870 3.962558 5.024629 16 17 18 19 16 H 0.000000 17 C 2.681833 0.000000 18 H 2.111766 1.085066 0.000000 19 H 3.710770 1.082596 1.792939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112494 0.6908634 0.5919534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3151936828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777712306E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16875 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795529 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069791 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839415 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856674 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633166 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801872 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.638779 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089242 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852230 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852404 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543404 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821420 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055116 2 C -0.259778 3 C 0.204471 4 C -0.142504 5 C -0.069791 6 C -0.221126 7 H 0.141274 8 H 0.160585 9 H 0.143326 10 H 0.154486 11 O -0.633166 12 S 1.198128 13 O -0.638779 14 C -0.089242 15 H 0.147770 16 H 0.147596 17 C -0.543404 18 H 0.178580 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099193 3 C 0.204471 4 C -0.142504 5 C 0.073534 6 C -0.066641 11 O -0.633166 12 S 1.198128 13 O -0.638779 14 C 0.206124 17 C -0.188133 APT charges: 1 1 C -0.055116 2 C -0.259778 3 C 0.204471 4 C -0.142504 5 C -0.069791 6 C -0.221126 7 H 0.141274 8 H 0.160585 9 H 0.143326 10 H 0.154486 11 O -0.633166 12 S 1.198128 13 O -0.638779 14 C -0.089242 15 H 0.147770 16 H 0.147596 17 C -0.543404 18 H 0.178580 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099193 3 C 0.204471 4 C -0.142504 5 C 0.073534 6 C -0.066641 11 O -0.633166 12 S 1.198128 13 O -0.638779 14 C 0.206124 17 C -0.188133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5581 Z= -0.3805 Tot= 2.8999 N-N= 3.373151936828D+02 E-N=-6.031470748579D+02 KE=-3.430472151134D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.244 -14.940 106.597 18.822 -1.836 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001459 -0.000001805 0.000000734 2 6 -0.000001565 0.000000031 -0.000000751 3 6 0.000001855 -0.000005390 0.000000981 4 6 -0.000002499 -0.000003718 -0.000003095 5 6 -0.000002028 0.000000171 -0.000000877 6 6 -0.000000166 0.000001716 0.000000222 7 1 -0.000000018 0.000000025 0.000000083 8 1 0.000000469 0.000000203 -0.000001091 9 1 0.000000438 -0.000000201 -0.000000702 10 1 -0.000000292 0.000000003 0.000000880 11 8 0.000003874 -0.000000627 -0.000000893 12 16 0.000005687 -0.000006873 -0.000008020 13 8 -0.000003496 -0.000002331 0.000007051 14 6 0.000001130 0.000012196 0.000006745 15 1 -0.000000187 -0.000000173 -0.000001383 16 1 0.000000947 0.000000983 0.000000065 17 6 -0.000008111 0.000002076 0.000001480 18 1 -0.000000012 0.000001472 0.000000949 19 1 0.000002516 0.000002242 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012196 RMS 0.000003250 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 0.2693 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 -2.765929 -1.139624 -0.433695 2 6 0 -1.614137 -1.555134 0.141545 3 6 0 -0.632022 -0.606687 0.667661 4 6 0 -0.934178 0.819693 0.535426 5 6 0 -2.180716 1.198945 -0.125710 6 6 0 -3.058404 0.273339 -0.575718 7 1 0 -3.505557 -1.847928 -0.807314 8 1 0 -1.384927 -2.614271 0.252744 9 1 0 -2.377986 2.266520 -0.230590 10 1 0 -3.995236 0.552939 -1.052544 11 8 0 3.208338 -0.653029 -0.150264 12 16 0 1.942490 -0.165538 -0.591666 13 8 0 1.424266 1.184728 -0.548457 14 6 0 -0.020969 1.772189 0.884972 15 1 0 -0.134694 2.813501 0.608293 16 1 0 0.821068 1.595624 1.544144 17 6 0 0.573400 -1.047482 1.138123 18 1 0 1.201725 -0.464948 1.803792 19 1 0 0.834364 -2.097788 1.157364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459790 1.463182 0.000000 4 C 2.851916 2.501457 1.464016 0.000000 5 C 2.430274 2.824427 2.507628 1.461092 0.000000 6 C 1.449888 2.437968 2.864920 2.458756 1.352623 7 H 1.090109 2.136242 3.460266 3.940957 3.391640 8 H 2.133764 1.089346 2.183900 3.474938 3.913710 9 H 3.434177 3.914970 3.480024 2.182813 1.090703 10 H 2.181499 3.396976 3.951588 3.458740 2.137481 11 O 6.000747 4.914795 3.926768 4.449665 5.698448 12 S 4.810718 3.888210 2.899764 3.242875 4.368039 13 O 4.793069 4.149077 2.986039 2.621128 3.629713 14 C 4.213353 3.763236 2.465697 1.365058 2.452467 15 H 4.861721 4.635901 3.456666 2.149361 2.707722 16 H 4.925441 4.221941 2.780263 2.168057 3.457814 17 C 3.691912 2.456867 1.366995 2.474344 3.772116 18 H 4.604760 3.446833 2.161831 2.796630 4.234670 19 H 4.051130 2.705831 2.147901 3.467887 4.648165 6 7 8 9 10 6 C 0.000000 7 H 2.180220 0.000000 8 H 3.438774 2.491601 0.000000 9 H 2.134210 4.304964 5.004189 0.000000 10 H 1.087746 2.462536 4.306821 2.495489 0.000000 11 O 6.349112 6.850977 5.010686 6.303748 7.359344 12 S 5.020141 5.705976 4.216756 4.971097 5.998767 13 O 4.574462 5.793718 4.792273 3.965909 5.479440 14 C 3.688655 5.302022 4.636931 2.654123 4.586429 15 H 4.049986 5.924153 5.581237 2.456679 4.772034 16 H 4.614386 6.008918 4.925175 3.719372 5.570167 17 C 4.227507 4.589480 2.659656 4.643992 5.313454 18 H 4.935164 5.557789 3.703528 4.941049 6.016906 19 H 4.876419 4.770462 2.451601 5.593996 5.935914 11 12 13 14 15 11 O 0.000000 12 S 1.426483 0.000000 13 O 2.592069 1.446942 0.000000 14 C 4.169151 3.128965 2.118616 0.000000 15 H 4.875254 3.824823 2.534034 1.083427 0.000000 16 H 3.691411 2.986799 2.216227 1.083840 1.809011 17 C 2.959465 2.375796 2.924258 2.892733 3.960972 18 H 2.807170 2.525193 2.881671 2.709981 3.736771 19 H 3.071314 2.832073 3.746027 3.972721 5.036001 16 17 18 19 16 H 0.000000 17 C 2.685554 0.000000 18 H 2.111462 1.085013 0.000000 19 H 3.713632 1.082412 1.794154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972979 0.6882051 0.5905337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9619084190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.090155 0.002149 0.034682 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387223702927E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076398 0.000007236 -0.000123166 2 6 0.000054024 -0.000053641 -0.000016797 3 6 -0.000385500 0.000067340 0.000136659 4 6 -0.000487117 -0.000075810 0.000206252 5 6 -0.000126850 0.000081630 0.000059052 6 6 -0.000090260 -0.000128003 -0.000125320 7 1 0.000001577 -0.000001247 -0.000015548 8 1 -0.000000117 -0.000007057 -0.000017603 9 1 -0.000022139 0.000002130 -0.000012430 10 1 0.000000936 -0.000012088 -0.000023984 11 8 0.000163911 -0.000419698 -0.000115684 12 16 0.001743770 0.000013460 -0.001574428 13 8 0.001256087 0.000165009 -0.001500119 14 6 -0.000918915 0.000637347 0.001412499 15 1 -0.000207181 0.000049651 0.000264713 16 1 -0.000163341 0.000090666 -0.000071920 17 6 -0.000575989 -0.000325322 0.001382241 18 1 -0.000080907 -0.000060448 -0.000018590 19 1 -0.000085590 -0.000031155 0.000154174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743770 RMS 0.000528762 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 = 0.000003302 at pt 18 Maximum DWI gradient std dev = 0.070927098 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 -2.765784 -1.140726 -0.434776 2 6 0 -1.614980 -1.555850 0.140458 3 6 0 -0.632805 -0.607484 0.670731 4 6 0 -0.936432 0.822282 0.538907 5 6 0 -2.183790 1.199228 -0.125798 6 6 0 -3.059040 0.273394 -0.576937 7 1 0 -3.505343 -1.848441 -0.809502 8 1 0 -1.384893 -2.614949 0.250881 9 1 0 -2.381187 2.266762 -0.231315 10 1 0 -3.995394 0.551475 -1.055741 11 8 0 3.209803 -0.656759 -0.151323 12 16 0 1.949343 -0.163988 -0.598277 13 8 0 1.436134 1.183177 -0.560995 14 6 0 -0.036229 1.777355 0.900229 15 1 0 -0.157261 2.820798 0.635916 16 1 0 0.819889 1.598806 1.539595 17 6 0 0.563130 -1.050706 1.152914 18 1 0 1.201349 -0.462479 1.803282 19 1 0 0.825241 -2.100507 1.173887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351878 0.000000 3 C 2.460914 1.464670 0.000000 4 C 2.854468 2.504936 1.467582 0.000000 5 C 2.430960 2.825755 2.510821 1.462814 0.000000 6 C 1.451187 2.438462 2.866921 2.460051 1.351576 7 H 1.090058 2.135768 3.461580 3.943383 3.391495 8 H 2.133149 1.089415 2.184451 3.478309 3.915108 9 H 3.435154 3.916332 3.483075 2.183365 1.090747 10 H 2.181990 3.396775 3.953593 3.460273 2.136887 11 O 6.001851 4.916505 3.929864 4.455922 5.704049 12 S 4.818005 3.897102 2.911109 3.254783 4.377714 13 O 4.803392 4.159760 3.000687 2.639905 3.646025 14 C 4.212827 3.765630 2.469014 1.361280 2.449282 15 H 4.862556 4.639556 3.461282 2.147228 2.704906 16 H 4.925468 4.223510 2.780820 2.165417 3.457642 17 C 3.689245 2.454465 1.363527 2.476646 3.773973 18 H 4.605114 3.448500 2.160514 2.796312 4.235775 19 H 4.050239 2.705421 2.146667 3.471222 4.650989 6 7 8 9 10 6 C 0.000000 7 H 2.180701 0.000000 8 H 3.439561 2.491637 0.000000 9 H 2.133649 4.304989 5.005619 0.000000 10 H 1.087815 2.461784 4.306764 2.495507 0.000000 11 O 6.351749 6.851750 5.010739 6.309717 7.361566 12 S 5.027489 5.712757 4.224382 4.979627 6.005085 13 O 4.586343 5.802642 4.800323 3.981806 5.490475 14 C 3.685282 5.301352 4.640354 2.649290 4.582967 15 H 4.047296 5.924583 5.585936 2.450488 4.768941 16 H 4.613298 6.009110 4.927229 3.718760 5.569526 17 C 4.226788 4.586930 2.656183 4.646578 5.312746 18 H 4.935369 5.558820 3.705634 4.941954 6.017329 19 H 4.877338 4.769835 2.449751 5.597214 5.936562 11 12 13 14 15 11 O 0.000000 12 S 1.425255 0.000000 13 O 2.588262 1.442091 0.000000 14 C 4.191347 3.155444 2.157794 0.000000 15 H 4.904107 3.856158 2.579400 1.083182 0.000000 16 H 3.695736 2.992257 2.228225 1.083331 1.806854 17 C 2.976761 2.403024 2.947856 2.901898 3.971750 18 H 2.809290 2.532998 2.890176 2.713662 3.740117 19 H 3.086539 2.855569 3.763720 3.981812 5.047174 16 17 18 19 16 H 0.000000 17 C 2.689863 0.000000 18 H 2.112804 1.084580 0.000000 19 H 3.717349 1.082231 1.794639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828477 0.6852993 0.5889768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5790477786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000382 0.000093 0.000335 Rot= 1.000000 -0.000049 0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422968693192E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043432 -0.000073723 -0.000187408 2 6 -0.000022190 -0.000079888 -0.000085220 3 6 -0.000354079 0.000026518 0.000338139 4 6 -0.000535134 0.000120982 0.000422920 5 6 -0.000333783 0.000067283 0.000062426 6 6 -0.000120235 -0.000100261 -0.000188579 7 1 0.000004285 -0.000005137 -0.000028167 8 1 0.000000634 -0.000007719 -0.000023077 9 1 -0.000038732 0.000001841 -0.000009324 10 1 0.000000979 -0.000018515 -0.000038986 11 8 0.000260904 -0.000715350 -0.000193254 12 16 0.002649701 0.000334853 -0.002446737 13 8 0.002052202 -0.000007017 -0.002298520 14 6 -0.001750578 0.000803461 0.002084074 15 1 -0.000285640 0.000048182 0.000369197 16 1 -0.000130240 0.000087349 -0.000062328 17 6 -0.001163627 -0.000416447 0.002060974 18 1 -0.000065614 -0.000028157 -0.000000973 19 1 -0.000125420 -0.000038255 0.000224844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649701 RMS 0.000820175 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038847162 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53840 # 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 -2.765669 -1.141784 -0.436077 2 6 0 -1.615785 -1.556431 0.139482 3 6 0 -0.633996 -0.608003 0.673874 4 6 0 -0.939127 0.824609 0.542529 5 6 0 -2.187031 1.199422 -0.125572 6 6 0 -3.059786 0.273252 -0.578275 7 1 0 -3.504857 -1.849094 -0.812158 8 1 0 -1.384728 -2.615471 0.249009 9 1 0 -2.384709 2.266882 -0.231685 10 1 0 -3.995493 0.549937 -1.059288 11 8 0 3.211375 -0.660940 -0.152389 12 16 0 1.956496 -0.162497 -0.605059 13 8 0 1.447807 1.182163 -0.573545 14 6 0 -0.050947 1.782187 0.915236 15 1 0 -0.180266 2.827691 0.664212 16 1 0 0.817618 1.602308 1.536504 17 6 0 0.553014 -1.053448 1.167782 18 1 0 1.199962 -0.460207 1.804152 19 1 0 0.815369 -2.102960 1.191598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351086 0.000000 3 C 2.461898 1.465946 0.000000 4 C 2.856681 2.507920 1.470624 0.000000 5 C 2.431559 2.826890 2.513527 1.464278 0.000000 6 C 1.452257 2.438863 2.868614 2.461177 1.350716 7 H 1.090010 2.135383 3.462721 3.945482 3.391388 8 H 2.132626 1.089472 2.184957 3.481216 3.916301 9 H 3.435973 3.917491 3.485685 2.183865 1.090783 10 H 2.182379 3.396593 3.955292 3.461594 2.136396 11 O 6.003061 4.918187 3.933496 4.462783 5.710031 12 S 4.825598 3.906224 2.923148 3.267410 4.387887 13 O 4.813835 4.170600 3.015734 2.659121 3.662380 14 C 4.212525 3.767875 2.472086 1.358208 2.446580 15 H 4.863298 4.642906 3.465538 2.145463 2.702244 16 H 4.925552 4.225015 2.781509 2.163089 3.457273 17 C 3.686980 2.452363 1.360647 2.478815 3.775717 18 H 4.605367 3.449821 2.159346 2.796094 4.236736 19 H 4.049323 2.704838 2.145599 3.474220 4.653501 6 7 8 9 10 6 C 0.000000 7 H 2.181087 0.000000 8 H 3.440195 2.491657 0.000000 9 H 2.133171 4.304990 5.006836 0.000000 10 H 1.087876 2.461127 4.306686 2.495486 0.000000 11 O 6.354648 6.852355 5.010536 6.316216 7.363941 12 S 5.035244 5.719604 4.232055 4.988722 6.011660 13 O 4.598319 5.811569 4.808521 3.997708 5.501379 14 C 3.682468 5.300904 4.643514 2.645147 4.580024 15 H 4.044820 5.924937 5.590271 2.444730 4.765980 16 H 4.612261 6.009341 4.929263 3.717936 5.568811 17 C 4.226248 4.584706 2.653094 4.649012 5.312212 18 H 4.935522 5.559622 3.707325 4.942824 6.017676 19 H 4.878080 4.769050 2.447768 5.600157 5.937065 11 12 13 14 15 11 O 0.000000 12 S 1.424106 0.000000 13 O 2.585454 1.438008 0.000000 14 C 4.213246 3.181654 2.196079 0.000000 15 H 4.933620 3.888190 2.624963 1.082965 0.000000 16 H 3.701989 2.999645 2.241867 1.082930 1.805056 17 C 2.993960 2.430333 2.971671 2.910218 3.981773 18 H 2.813206 2.542690 2.900387 2.717218 3.743629 19 H 3.102671 2.880198 3.782557 3.990144 5.057741 16 17 18 19 16 H 0.000000 17 C 2.694255 0.000000 18 H 2.114661 1.084178 0.000000 19 H 3.721287 1.082069 1.794930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684280 0.6822964 0.5873771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1890283134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000415 0.000092 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470661656141E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030916 -0.000112595 -0.000254262 2 6 -0.000058482 -0.000074940 -0.000107124 3 6 -0.000396967 0.000034558 0.000456371 4 6 -0.000628070 0.000191879 0.000556417 5 6 -0.000472341 0.000048118 0.000109605 6 6 -0.000154872 -0.000113723 -0.000238633 7 1 0.000009130 -0.000008912 -0.000040671 8 1 0.000003121 -0.000006152 -0.000027223 9 1 -0.000051452 0.000000182 -0.000003863 10 1 0.000001247 -0.000022848 -0.000050503 11 8 0.000341175 -0.000963850 -0.000238488 12 16 0.003261654 0.000466153 -0.002990600 13 8 0.002432932 0.000009703 -0.002716702 14 6 -0.002117274 0.000856817 0.002421057 15 1 -0.000329435 0.000044311 0.000427543 16 1 -0.000128790 0.000088804 -0.000041682 17 6 -0.001456295 -0.000390557 0.002443128 18 1 -0.000072274 -0.000012290 0.000022723 19 1 -0.000152093 -0.000034658 0.000272908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261654 RMS 0.000986689 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021717941 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 -2.765560 -1.142823 -0.437650 2 6 0 -1.616563 -1.556867 0.138608 3 6 0 -0.635621 -0.608238 0.677146 4 6 0 -0.942305 0.826712 0.546333 5 6 0 -2.190522 1.199516 -0.124990 6 6 0 -3.060677 0.272906 -0.579732 7 1 0 -3.504038 -1.849917 -0.815395 8 1 0 -1.384395 -2.615819 0.247107 9 1 0 -2.388668 2.266870 -0.231581 10 1 0 -3.995585 0.548299 -1.063157 11 8 0 3.213065 -0.665662 -0.153502 12 16 0 1.964001 -0.161041 -0.612035 13 8 0 1.459281 1.181628 -0.586009 14 6 0 -0.065121 1.786633 0.929955 15 1 0 -0.203286 2.834026 0.692685 16 1 0 0.814223 1.605967 1.535001 17 6 0 0.543040 -1.055546 1.182712 18 1 0 1.197510 -0.457827 1.806390 19 1 0 0.804987 -2.104912 1.210336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350444 0.000000 3 C 2.462762 1.467027 0.000000 4 C 2.858592 2.510440 1.473176 0.000000 5 C 2.432073 2.827818 2.515773 1.465504 0.000000 6 C 1.453125 2.439169 2.870027 2.462158 1.350024 7 H 1.089964 2.135079 3.463707 3.947292 3.391316 8 H 2.132188 1.089520 2.185402 3.483676 3.917279 9 H 3.436643 3.918436 3.487865 2.184301 1.090810 10 H 2.182685 3.396426 3.956715 3.462728 2.135999 11 O 6.004364 4.919846 3.937722 4.470353 5.716507 12 S 4.833534 3.915639 2.935984 3.280867 4.398680 13 O 4.824352 4.181535 3.031138 2.678765 3.678848 14 C 4.212414 3.769906 2.474831 1.355754 2.444370 15 H 4.863974 4.645890 3.469342 2.144034 2.699875 16 H 4.925652 4.226363 2.782205 2.161040 3.456771 17 C 3.685108 2.450583 1.358279 2.480750 3.777267 18 H 4.605525 3.450853 2.158282 2.795817 4.237426 19 H 4.048491 2.704229 2.144685 3.476830 4.655686 6 7 8 9 10 6 C 0.000000 7 H 2.181395 0.000000 8 H 3.440686 2.491667 0.000000 9 H 2.132767 4.304976 5.007829 0.000000 10 H 1.087931 2.460578 4.306594 2.495433 0.000000 11 O 6.357863 6.852740 5.010015 6.323389 7.366533 12 S 5.043485 5.726527 4.239790 4.998522 6.018582 13 O 4.610405 5.820431 4.816761 4.013737 5.512199 14 C 3.680201 5.300650 4.646327 2.641716 4.577610 15 H 4.042656 5.925250 5.594138 2.439637 4.763303 16 H 4.611290 6.009565 4.931133 3.717003 5.568064 17 C 4.225845 4.582826 2.650437 4.651191 5.311813 18 H 4.935555 5.560236 3.708709 4.943478 6.017875 19 H 4.878701 4.768260 2.445860 5.602770 5.937490 11 12 13 14 15 11 O 0.000000 12 S 1.423045 0.000000 13 O 2.583660 1.434635 0.000000 14 C 4.234871 3.207569 2.233378 0.000000 15 H 4.963396 3.920440 2.670133 1.082783 0.000000 16 H 3.710227 3.008998 2.257177 1.082574 1.803594 17 C 3.011065 2.457719 2.995467 2.917487 3.990727 18 H 2.819014 2.554285 2.912029 2.720290 3.746848 19 H 3.119349 2.905681 3.802144 3.997477 5.067315 16 17 18 19 16 H 0.000000 17 C 2.698388 0.000000 18 H 2.116556 1.083777 0.000000 19 H 3.725065 1.081919 1.795060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541179 0.6791868 0.5857315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7933614852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524265021949E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016768 -0.000134848 -0.000314031 2 6 -0.000077720 -0.000056965 -0.000108393 3 6 -0.000442001 0.000057503 0.000535294 4 6 -0.000704100 0.000221443 0.000642506 5 6 -0.000571802 0.000025268 0.000166713 6 6 -0.000183080 -0.000132451 -0.000271111 7 1 0.000014975 -0.000012154 -0.000051910 8 1 0.000005889 -0.000003571 -0.000028577 9 1 -0.000061569 -0.000001775 0.000004170 10 1 0.000001209 -0.000025659 -0.000057815 11 8 0.000385029 -0.001149526 -0.000267903 12 16 0.003613715 0.000538774 -0.003266001 13 8 0.002578912 0.000054674 -0.002873801 14 6 -0.002243201 0.000824152 0.002522360 15 1 -0.000341429 0.000033677 0.000445269 16 1 -0.000127705 0.000085472 -0.000015019 17 6 -0.001585302 -0.000299902 0.002594584 18 1 -0.000079415 0.000001570 0.000045878 19 1 -0.000165638 -0.000025682 0.000297790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613715 RMS 0.001063064 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015047551 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07686 # 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 -2.765417 -1.143863 -0.439513 2 6 0 -1.617318 -1.557168 0.137838 3 6 0 -0.637653 -0.608208 0.680603 4 6 0 -0.945956 0.828640 0.550348 5 6 0 -2.194300 1.199514 -0.124049 6 6 0 -3.061708 0.272377 -0.581299 7 1 0 -3.502844 -1.850911 -0.819263 8 1 0 -1.383898 -2.615999 0.245225 9 1 0 -2.393124 2.266735 -0.230919 10 1 0 -3.995699 0.546545 -1.067292 11 8 0 3.214829 -0.670914 -0.154678 12 16 0 1.971833 -0.159586 -0.619168 13 8 0 1.470618 1.181465 -0.598358 14 6 0 -0.078809 1.790680 0.944361 15 1 0 -0.225937 2.839710 0.720842 16 1 0 0.809820 1.609621 1.535000 17 6 0 0.533198 -1.056972 1.197619 18 1 0 1.194126 -0.455190 1.809801 19 1 0 0.794308 -2.106272 1.229772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463527 1.467945 0.000000 4 C 2.860251 2.512563 1.475314 0.000000 5 C 2.432511 2.828567 2.517633 1.466534 0.000000 6 C 1.453833 2.439396 2.871214 2.463018 1.349465 7 H 1.089920 2.134838 3.464567 3.948861 3.391269 8 H 2.131817 1.089560 2.185786 3.485748 3.918069 9 H 3.437193 3.919195 3.489678 2.184672 1.090831 10 H 2.182929 3.396268 3.957912 3.463708 2.135677 11 O 6.005677 4.921449 3.942493 4.478600 5.723471 12 S 4.841757 3.925341 2.949590 3.295125 4.410098 13 O 4.834912 4.192547 3.046880 2.698859 3.695527 14 C 4.212424 3.771681 2.477204 1.353777 2.442597 15 H 4.864590 4.648480 3.472646 2.142871 2.697876 16 H 4.925718 4.227483 2.782794 2.159218 3.456208 17 C 3.683560 2.449092 1.356314 2.482416 3.778596 18 H 4.605613 3.451671 2.157294 2.795424 4.237837 19 H 4.047763 2.703660 2.143897 3.479059 4.657557 6 7 8 9 10 6 C 0.000000 7 H 2.181647 0.000000 8 H 3.441062 2.491671 0.000000 9 H 2.132424 4.304955 5.008627 0.000000 10 H 1.087978 2.460126 4.306494 2.495360 0.000000 11 O 6.361346 6.852824 5.009149 6.331251 7.369314 12 S 5.052184 5.733472 4.247596 5.009054 6.025850 13 O 4.622630 5.829188 4.825001 4.030053 5.523011 14 C 3.678392 5.300526 4.648750 2.638934 4.575659 15 H 4.040837 5.925535 5.597486 2.435334 4.761002 16 H 4.610388 6.009735 4.932726 3.716063 5.567322 17 C 4.225526 4.581243 2.648184 4.653076 5.311497 18 H 4.935468 5.560714 3.709879 4.943863 6.017925 19 H 4.879223 4.767523 2.444123 5.605046 5.937854 11 12 13 14 15 11 O 0.000000 12 S 1.422057 0.000000 13 O 2.582718 1.431806 0.000000 14 C 4.256217 3.233155 2.269769 0.000000 15 H 4.992984 3.952416 2.714473 1.082622 0.000000 16 H 3.720205 3.020068 2.274025 1.082265 1.802433 17 C 3.028018 2.485093 3.019088 2.923664 3.998466 18 H 2.826474 2.567508 2.924777 2.722734 3.749504 19 H 3.136220 2.931677 3.822129 4.003752 5.075692 16 17 18 19 16 H 0.000000 17 C 2.702049 0.000000 18 H 2.118172 1.083390 0.000000 19 H 3.728441 1.081778 1.795093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400011 0.6759837 0.5840476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3950317255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579812020584E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000734 -0.000146722 -0.000365268 2 6 -0.000085899 -0.000035398 -0.000097300 3 6 -0.000483385 0.000085039 0.000587777 4 6 -0.000763044 0.000226812 0.000694489 5 6 -0.000641855 0.000003918 0.000223344 6 6 -0.000204215 -0.000150702 -0.000288831 7 1 0.000021176 -0.000014666 -0.000061640 8 1 0.000008448 -0.000000828 -0.000027854 9 1 -0.000069657 -0.000003599 0.000013335 10 1 0.000000792 -0.000027450 -0.000061450 11 8 0.000398521 -0.001277838 -0.000287327 12 16 0.003774681 0.000573739 -0.003350950 13 8 0.002585369 0.000102388 -0.002863064 14 6 -0.002223213 0.000747522 0.002478101 15 1 -0.000331733 0.000021982 0.000434271 16 1 -0.000126740 0.000078778 0.000011299 17 6 -0.001606147 -0.000182293 0.002592429 18 1 -0.000085427 0.000013504 0.000064519 19 1 -0.000168407 -0.000014186 0.000304118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774681 RMS 0.001080144 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011740690 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34611 # 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 -2.765200 -1.144919 -0.441687 2 6 0 -1.618055 -1.557349 0.137178 3 6 0 -0.640080 -0.607935 0.684289 4 6 0 -0.950076 0.830436 0.554596 5 6 0 -2.198399 1.199428 -0.122749 6 6 0 -3.062876 0.271680 -0.582963 7 1 0 -3.501230 -1.852075 -0.823815 8 1 0 -1.383242 -2.616024 0.243405 9 1 0 -2.398136 2.266492 -0.229633 10 1 0 -3.995863 0.544658 -1.071639 11 8 0 3.216630 -0.676686 -0.155933 12 16 0 1.979968 -0.158114 -0.626426 13 8 0 1.481885 1.181599 -0.610564 14 6 0 -0.092064 1.794337 0.958431 15 1 0 -0.247921 2.844715 0.748266 16 1 0 0.804502 1.613155 1.536415 17 6 0 0.523492 -1.057716 1.212425 18 1 0 1.189924 -0.452187 1.814210 19 1 0 0.783537 -2.106979 1.249586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349490 0.000000 3 C 2.464206 1.468725 0.000000 4 C 2.861693 2.514349 1.477102 0.000000 5 C 2.432889 2.829166 2.519172 1.467399 0.000000 6 C 1.454415 2.439561 2.872210 2.463772 1.349013 7 H 1.089876 2.134647 3.465320 3.950224 3.391244 8 H 2.131504 1.089594 2.186113 3.487486 3.918701 9 H 3.437648 3.919800 3.491180 2.184982 1.090845 10 H 2.183126 3.396121 3.958918 3.464554 2.135415 11 O 6.006928 4.922973 3.947773 4.487506 5.730920 12 S 4.850209 3.935316 2.963944 3.310166 4.422144 13 O 4.845507 4.203638 3.062974 2.719439 3.712515 14 C 4.212507 3.773182 2.479190 1.352173 2.441211 15 H 4.865168 4.650683 3.475438 2.141926 2.696293 16 H 4.925712 4.228326 2.783196 2.157582 3.455634 17 C 3.682280 2.447859 1.354670 2.483800 3.779693 18 H 4.605644 3.452327 2.156361 2.794879 4.237968 19 H 4.047160 2.703182 2.143218 3.480925 4.659139 6 7 8 9 10 6 C 0.000000 7 H 2.181857 0.000000 8 H 3.441350 2.491676 0.000000 9 H 2.132134 4.304934 5.009264 0.000000 10 H 1.088019 2.459757 4.306395 2.495279 0.000000 11 O 6.365057 6.852536 5.007926 6.339820 7.372263 12 S 5.061313 5.740383 4.255479 5.020353 6.033462 13 O 4.635037 5.837815 4.833234 4.046809 5.533896 14 C 3.676970 5.300484 4.650772 2.636739 4.574116 15 H 4.039387 5.925815 5.600312 2.431882 4.759137 16 H 4.609548 6.009812 4.933969 3.715194 5.566610 17 C 4.225252 4.579920 2.646310 4.654654 5.311227 18 H 4.935254 5.561096 3.710903 4.943954 6.017825 19 H 4.879667 4.766886 2.442633 5.606994 5.938176 11 12 13 14 15 11 O 0.000000 12 S 1.421131 0.000000 13 O 2.582489 1.429394 0.000000 14 C 4.277290 3.258397 2.305322 0.000000 15 H 5.022046 3.983748 2.757644 1.082476 0.000000 16 H 3.731726 3.032655 2.292293 1.081999 1.801531 17 C 3.044762 2.512365 3.042423 2.928759 4.004933 18 H 2.835383 2.582121 2.938371 2.724467 3.751426 19 H 3.152961 2.957861 3.842212 4.008954 5.082765 16 17 18 19 16 H 0.000000 17 C 2.705086 0.000000 18 H 2.119283 1.083024 0.000000 19 H 3.731235 1.081646 1.795073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261307 0.6726991 0.5823294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9960972020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634788954943E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021433 -0.000152310 -0.000406722 2 6 -0.000087557 -0.000015300 -0.000079605 3 6 -0.000516624 0.000110551 0.000621894 4 6 -0.000804165 0.000220162 0.000722176 5 6 -0.000689535 -0.000013953 0.000273447 6 6 -0.000218192 -0.000165235 -0.000294475 7 1 0.000027277 -0.000016367 -0.000069673 8 1 0.000010552 0.000001647 -0.000025703 9 1 -0.000075989 -0.000005146 0.000022506 10 1 0.000000064 -0.000028510 -0.000062150 11 8 0.000389045 -0.001355633 -0.000299890 12 16 0.003796303 0.000583148 -0.003305248 13 8 0.002514194 0.000141606 -0.002748399 14 6 -0.002121943 0.000653945 0.002347412 15 1 -0.000308864 0.000012108 0.000404666 16 1 -0.000124504 0.000070046 0.000034280 17 6 -0.001559307 -0.000062067 0.002491248 18 1 -0.000089148 0.000023662 0.000077771 19 1 -0.000163041 -0.000002355 0.000296465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796303 RMS 0.001059281 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= -0.0000077280 Current lowest Hessian eigenvalue = 0.0000446155 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009881600 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61536 # 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 -2.764877 -1.146001 -0.444183 2 6 0 -1.618775 -1.557426 0.136633 3 6 0 -0.642892 -0.607439 0.688242 4 6 0 -0.954663 0.832133 0.559098 5 6 0 -2.202843 1.199267 -0.121089 6 6 0 -3.064178 0.270826 -0.584710 7 1 0 -3.499160 -1.853402 -0.829089 8 1 0 -1.382434 -2.615907 0.241684 9 1 0 -2.403750 2.266149 -0.227675 10 1 0 -3.996101 0.542624 -1.076145 11 8 0 3.218434 -0.682954 -0.157276 12 16 0 1.988375 -0.156619 -0.633776 13 8 0 1.493150 1.181975 -0.622598 14 6 0 -0.104937 1.797635 0.972139 15 1 0 -0.269039 2.849070 0.774621 16 1 0 0.798355 1.616502 1.539138 17 6 0 0.513934 -1.057792 1.227055 18 1 0 1.185007 -0.448756 1.819459 19 1 0 0.772860 -2.107005 1.269468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464803 1.469386 0.000000 4 C 2.862947 2.515853 1.478596 0.000000 5 C 2.433219 2.829649 2.520446 1.468127 0.000000 6 C 1.454898 2.439678 2.873044 2.464430 1.348645 7 H 1.089835 2.134495 3.465975 3.951408 3.391237 8 H 2.131240 1.089622 2.186385 3.488943 3.919213 9 H 3.438032 3.920285 3.492425 2.185239 1.090854 10 H 2.183288 3.395986 3.959762 3.465283 2.135202 11 O 6.008056 4.924397 3.953536 4.497046 5.738842 12 S 4.858830 3.945545 2.979017 3.325966 4.434815 13 O 4.856140 4.214834 3.079445 2.740544 3.729902 14 C 4.212628 3.774415 2.480801 1.350862 2.440164 15 H 4.865726 4.652529 3.477742 2.141160 2.695134 16 H 4.925607 4.228872 2.783367 2.156104 3.455087 17 C 3.681225 2.446856 1.353286 2.484906 3.780567 18 H 4.605628 3.452861 2.155469 2.794167 4.237833 19 H 4.046691 2.702826 2.142633 3.482455 4.660460 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441572 2.491686 0.000000 9 H 2.131890 4.304919 5.009777 0.000000 10 H 1.088055 2.459457 4.306304 2.495200 0.000000 11 O 6.368957 6.851814 5.006342 6.349104 7.375357 12 S 5.070839 5.747196 4.263435 5.032443 6.041406 13 O 4.647672 5.846307 4.841474 4.064138 5.544939 14 C 3.675871 5.300494 4.652409 2.635071 4.572929 15 H 4.038307 5.926113 5.602647 2.429276 4.757733 16 H 4.608767 6.009773 4.934827 3.714451 5.565944 17 C 4.224997 4.578826 2.644786 4.655932 5.310978 18 H 4.934916 5.561408 3.711829 4.943748 6.017577 19 H 4.880052 4.766383 2.441437 5.608633 5.938470 11 12 13 14 15 11 O 0.000000 12 S 1.420256 0.000000 13 O 2.582846 1.427308 0.000000 14 C 4.298104 3.283295 2.340107 0.000000 15 H 5.050357 4.014184 2.799418 1.082340 0.000000 16 H 3.744610 3.046582 2.311851 1.081773 1.800845 17 C 3.061242 2.539445 3.065394 2.932822 4.010152 18 H 2.845551 2.597904 2.952605 2.725468 3.752545 19 H 3.169283 2.983927 3.862139 4.013121 5.088527 16 17 18 19 16 H 0.000000 17 C 2.707423 0.000000 18 H 2.119757 1.082685 0.000000 19 H 3.733346 1.081522 1.795033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125386 0.6693450 0.5805791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5979983039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687672130789E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043721 -0.000153862 -0.000437676 2 6 -0.000085497 0.000001294 -0.000059057 3 6 -0.000540051 0.000131178 0.000641587 4 6 -0.000828426 0.000208003 0.000732025 5 6 -0.000719410 -0.000028021 0.000314396 6 6 -0.000225651 -0.000175151 -0.000290726 7 1 0.000032935 -0.000017262 -0.000075847 8 1 0.000012125 0.000003687 -0.000022696 9 1 -0.000080706 -0.000006429 0.000030885 10 1 -0.000000822 -0.000029015 -0.000060700 11 8 0.000364046 -0.001390782 -0.000307159 12 16 0.003718980 0.000572727 -0.003174491 13 8 0.002403802 0.000170590 -0.002573672 14 6 -0.001980024 0.000560582 0.002169895 15 1 -0.000279586 0.000005330 0.000364892 16 1 -0.000120796 0.000060747 0.000052499 17 6 -0.001472034 0.000046219 0.002330639 18 1 -0.000090416 0.000031879 0.000086013 19 1 -0.000152190 0.000008287 0.000279192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718980 RMS 0.001015146 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008541033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88461 # 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 -2.764420 -1.147117 -0.447005 2 6 0 -1.619481 -1.557416 0.136212 3 6 0 -0.646075 -0.606741 0.692484 4 6 0 -0.959707 0.833758 0.563863 5 6 0 -2.207649 1.199039 -0.119073 6 6 0 -3.065606 0.269825 -0.586525 7 1 0 -3.496607 -1.854883 -0.835106 8 1 0 -1.381485 -2.615666 0.240093 9 1 0 -2.409999 2.265717 -0.225019 10 1 0 -3.996430 0.540433 -1.080762 11 8 0 3.220216 -0.689690 -0.158718 12 16 0 1.997019 -0.155107 -0.641189 13 8 0 1.504484 1.182557 -0.634432 14 6 0 -0.117478 1.800623 0.985458 15 1 0 -0.289190 2.852848 0.799669 16 1 0 0.791465 1.619644 1.543035 17 6 0 0.504541 -1.057234 1.241438 18 1 0 1.179473 -0.444880 1.825410 19 1 0 0.762431 -2.106354 1.289141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348841 0.000000 3 C 2.465325 1.469946 0.000000 4 C 2.864037 2.517121 1.479846 0.000000 5 C 2.433512 2.830046 2.521504 1.468739 0.000000 6 C 1.455302 2.439761 2.873736 2.465000 1.348347 7 H 1.089795 2.134373 3.466543 3.952438 3.391247 8 H 2.131020 1.089645 2.186610 3.490164 3.919633 9 H 3.438361 3.920682 3.493458 2.185449 1.090858 10 H 2.183420 3.395863 3.960466 3.465908 2.135028 11 O 6.009011 4.925707 3.959751 4.507191 5.747224 12 S 4.867555 3.955995 2.994763 3.342489 4.448095 13 O 4.866831 4.226168 3.096320 2.762210 3.747772 14 C 4.212769 3.775401 2.482066 1.349784 2.439407 15 H 4.866280 4.654061 3.479600 2.140543 2.694375 16 H 4.925397 4.229127 2.783298 2.154761 3.454590 17 C 3.680357 2.446053 1.352114 2.485755 3.781234 18 H 4.605573 3.453299 2.154611 2.793296 4.237462 19 H 4.046359 2.702607 2.142132 3.483683 4.661552 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441746 2.491704 0.000000 9 H 2.131687 4.304912 5.010196 0.000000 10 H 1.088087 2.459209 4.306223 2.495128 0.000000 11 O 6.373009 6.850612 5.004406 6.359099 7.378573 12 S 5.080721 5.753849 4.271452 5.045334 6.049664 13 O 4.660589 5.854675 4.849753 4.082159 5.556220 14 C 3.675041 5.300536 4.653696 2.633859 4.572046 15 H 4.037576 5.926445 5.604541 2.427455 4.756775 16 H 4.608039 6.009613 4.935303 3.713865 5.565334 17 C 4.224746 4.577933 2.643576 4.656934 5.310734 18 H 4.934463 5.561671 3.712687 4.943268 6.017196 19 H 4.880391 4.766033 2.440548 5.609990 5.938744 11 12 13 14 15 11 O 0.000000 12 S 1.419425 0.000000 13 O 2.583670 1.425476 0.000000 14 C 4.318680 3.307863 2.374197 0.000000 15 H 5.077797 4.043590 2.839680 1.082211 0.000000 16 H 3.758699 3.061688 2.332553 1.081584 1.800334 17 C 3.077404 2.566245 3.087950 2.935946 4.014214 18 H 2.856804 2.614663 2.967323 2.725781 3.752883 19 H 3.184955 3.009609 3.881715 4.016333 5.093052 16 17 18 19 16 H 0.000000 17 C 2.709051 0.000000 18 H 2.119562 1.082374 0.000000 19 H 3.734751 1.081405 1.794994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992415 0.6659334 0.5787975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2016939308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737608966267E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065632 -0.000152607 -0.000457699 2 6 -0.000081395 0.000014068 -0.000038350 3 6 -0.000553094 0.000146198 0.000648732 4 6 -0.000837431 0.000193827 0.000728346 5 6 -0.000734793 -0.000038812 0.000345434 6 6 -0.000227599 -0.000180649 -0.000280048 7 1 0.000037890 -0.000017426 -0.000080032 8 1 0.000013190 0.000005271 -0.000019301 9 1 -0.000083912 -0.000007531 0.000037985 10 1 -0.000001722 -0.000029077 -0.000057817 11 8 0.000329760 -0.001391351 -0.000309973 12 16 0.003574108 0.000546421 -0.002992600 13 8 0.002277543 0.000190661 -0.002368710 14 6 -0.001822934 0.000477215 0.001972069 15 1 -0.000248719 0.000001639 0.000321338 16 1 -0.000115872 0.000052084 0.000065540 17 6 -0.001362933 0.000135179 0.002138903 18 1 -0.000089530 0.000037991 0.000090076 19 1 -0.000138188 0.000016898 0.000256107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574108 RMS 0.000957795 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15387 # 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 -2.763812 -1.148271 -0.450143 2 6 0 -1.620171 -1.557331 0.135916 3 6 0 -0.649607 -0.605859 0.697017 4 6 0 -0.965192 0.835334 0.568894 5 6 0 -2.212825 1.198751 -0.116707 6 6 0 -3.067154 0.268687 -0.588390 7 1 0 -3.493561 -1.856507 -0.841854 8 1 0 -1.380404 -2.615312 0.238656 9 1 0 -2.416901 2.265197 -0.221659 10 1 0 -3.996860 0.538078 -1.085452 11 8 0 3.221951 -0.696856 -0.160261 12 16 0 2.005861 -0.153590 -0.648637 13 8 0 1.515955 1.183321 -0.646039 14 6 0 -0.129741 1.803364 0.998367 15 1 0 -0.308367 2.856146 0.823265 16 1 0 0.783914 1.622609 1.547955 17 6 0 0.495332 -1.056092 1.255510 18 1 0 1.173415 -0.440576 1.831941 19 1 0 0.752374 -2.105061 1.308367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465776 1.470418 0.000000 4 C 2.864988 2.518197 1.480894 0.000000 5 C 2.433779 2.830379 2.522383 1.469255 0.000000 6 C 1.455643 2.439820 2.874307 2.465490 1.348104 7 H 1.089757 2.134276 3.467034 3.953337 3.391272 8 H 2.130838 1.089664 2.186793 3.491192 3.919986 9 H 3.438650 3.921016 3.494318 2.185622 1.090857 10 H 2.183529 3.395753 3.961047 3.466444 2.134886 11 O 6.009756 4.926894 3.966380 4.517903 5.756042 12 S 4.876327 3.966626 3.011120 3.359689 4.461960 13 O 4.877612 4.237678 3.113619 2.784466 3.766196 14 C 4.212916 3.776172 2.483028 1.348891 2.438890 15 H 4.866840 4.655326 3.481072 2.140048 2.693968 16 H 4.925092 4.229125 2.783010 2.153540 3.454157 17 C 3.679643 2.445421 1.351114 2.486376 3.781721 18 H 4.605485 3.453659 2.153782 2.792288 4.236891 19 H 4.046154 2.702520 2.141706 3.484648 4.662447 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491731 0.000000 9 H 2.131519 4.304914 5.010548 0.000000 10 H 1.088116 2.459002 4.306156 2.495065 0.000000 11 O 6.377179 6.848903 5.002128 6.369787 7.381889 12 S 5.090917 5.760287 4.279505 5.059019 6.058208 13 O 4.673839 5.862948 4.858106 4.100965 5.567815 14 C 3.674429 5.300600 4.654677 2.633032 4.571418 15 H 4.037155 5.926819 5.606058 2.426315 4.756219 16 H 4.607364 6.009345 4.935434 3.713444 5.564786 17 C 4.224490 4.577212 2.642640 4.657692 5.310487 18 H 4.933912 5.561898 3.713492 4.942555 6.016701 19 H 4.880692 4.765836 2.439955 5.611099 5.939005 11 12 13 14 15 11 O 0.000000 12 S 1.418635 0.000000 13 O 2.584854 1.423849 0.000000 14 C 4.339051 3.332130 2.407663 0.000000 15 H 5.104341 4.071935 2.878428 1.082089 0.000000 16 H 3.773851 3.077833 2.354245 1.081427 1.799963 17 C 3.093204 2.592679 3.110070 2.938253 4.017260 18 H 2.868980 2.632222 2.982408 2.725496 3.752530 19 H 3.199800 3.034688 3.900796 4.018708 5.096476 16 17 18 19 16 H 0.000000 17 C 2.710027 0.000000 18 H 2.118748 1.082094 0.000000 19 H 3.735494 1.081295 1.794969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862454 0.6624766 0.5769848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8077891799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784194232477E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085373 -0.000149325 -0.000466841 2 6 -0.000076086 0.000023533 -0.000019438 3 6 -0.000555873 0.000155992 0.000644385 4 6 -0.000833131 0.000179493 0.000714102 5 6 -0.000738304 -0.000047095 0.000366747 6 6 -0.000225260 -0.000182346 -0.000264477 7 1 0.000041943 -0.000016976 -0.000082149 8 1 0.000013832 0.000006453 -0.000015892 9 1 -0.000085717 -0.000008540 0.000043558 10 1 -0.000002540 -0.000028785 -0.000054064 11 8 0.000290927 -0.001365154 -0.000308902 12 16 0.003386108 0.000507881 -0.002784182 13 8 0.002148948 0.000203794 -0.002153515 14 6 -0.001666205 0.000408214 0.001771504 15 1 -0.000219313 0.000000381 0.000278398 16 1 -0.000110169 0.000044784 0.000073715 17 6 -0.001244745 0.000202488 0.001935838 18 1 -0.000086894 0.000042010 0.000090930 19 1 -0.000122894 0.000023197 0.000230281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386108 RMS 0.000894072 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42313 # 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 -2.763044 -1.149464 -0.453575 2 6 0 -1.620842 -1.557182 0.135744 3 6 0 -0.653457 -0.604809 0.701828 4 6 0 -0.971094 0.836879 0.574180 5 6 0 -2.218368 1.198406 -0.114004 6 6 0 -3.068818 0.267418 -0.590289 7 1 0 -3.490029 -1.858262 -0.849289 8 1 0 -1.379198 -2.614859 0.237384 9 1 0 -2.424460 2.264591 -0.217610 10 1 0 -3.997401 0.535557 -1.090176 11 8 0 3.223623 -0.704409 -0.161905 12 16 0 2.014858 -0.152088 -0.656095 13 8 0 1.527630 1.184251 -0.657393 14 6 0 -0.141782 1.805928 1.010855 15 1 0 -0.326638 2.859070 0.845358 16 1 0 0.775780 1.625459 1.553736 17 6 0 0.486326 -1.054432 1.269218 18 1 0 1.166921 -0.435892 1.838944 19 1 0 0.742771 -2.103182 1.326957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466163 1.470816 0.000000 4 C 2.865820 2.519113 1.481774 0.000000 5 C 2.434024 2.830667 2.523116 1.469691 0.000000 6 C 1.455934 2.439861 2.874772 2.465912 1.347905 7 H 1.089721 2.134198 3.467456 3.954123 3.391310 8 H 2.130689 1.089680 2.186941 3.492059 3.920289 9 H 3.438909 3.921302 3.495036 2.185764 1.090853 10 H 2.183619 3.395654 3.961524 3.466902 2.134768 11 O 6.010268 4.927947 3.973374 4.529132 5.765264 12 S 4.885092 3.977388 3.028005 3.377505 4.476372 13 O 4.888522 4.249400 3.131351 2.807323 3.785232 14 C 4.213064 3.776764 2.483740 1.348147 2.438566 15 H 4.867406 4.656371 3.482222 2.139653 2.693849 16 H 4.924710 4.228912 2.782546 2.152430 3.453788 17 C 3.679056 2.444929 1.350258 2.486807 3.782056 18 H 4.605372 3.453955 2.152984 2.791179 4.236168 19 H 4.046062 2.702550 2.141346 3.485394 4.663175 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010851 0.000000 10 H 1.088141 2.458825 4.306103 2.495010 0.000000 11 O 6.381440 6.846678 4.999521 6.381137 7.385281 12 S 5.101380 5.766467 4.287559 5.073476 6.067004 13 O 4.687475 5.871168 4.866571 4.120626 5.579791 14 C 3.673992 5.300678 4.655407 2.632512 4.570993 15 H 4.036990 5.927233 5.607264 2.425729 4.755996 16 H 4.606739 6.008991 4.935282 3.713178 5.564297 17 C 4.224228 4.576638 2.641930 4.658245 5.310236 18 H 4.933285 5.562097 3.714245 4.941664 6.016118 19 H 4.880962 4.765777 2.439619 5.611995 5.939252 11 12 13 14 15 11 O 0.000000 12 S 1.417883 0.000000 13 O 2.586297 1.422390 0.000000 14 C 4.359255 3.356136 2.440588 0.000000 15 H 5.130040 4.099273 2.915749 1.081974 0.000000 16 H 3.789940 3.094890 2.376770 1.081299 1.799700 17 C 3.108605 2.618677 3.131748 2.939886 4.019460 18 H 2.881930 2.650427 2.997778 2.724736 3.751626 19 H 3.213706 3.058998 3.919294 4.020385 5.098972 16 17 18 19 16 H 0.000000 17 C 2.710452 0.000000 18 H 2.117428 1.081845 0.000000 19 H 3.735677 1.081192 1.794963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735497 0.6589867 0.5751408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4166340576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827312994619E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101639 -0.000144556 -0.000465602 2 6 -0.000069896 0.000030447 -0.000003688 3 6 -0.000549090 0.000161422 0.000629608 4 6 -0.000817709 0.000165962 0.000691494 5 6 -0.000732151 -0.000053554 0.000378917 6 6 -0.000219924 -0.000181017 -0.000245571 7 1 0.000044974 -0.000016057 -0.000082238 8 1 0.000014174 0.000007316 -0.000012756 9 1 -0.000086252 -0.000009515 0.000047526 10 1 -0.000003240 -0.000028218 -0.000049841 11 8 0.000250906 -0.001319466 -0.000304439 12 16 0.003173832 0.000460862 -0.002566536 13 8 0.002025182 0.000211747 -0.001941132 14 6 -0.001518664 0.000354166 0.001579462 15 1 -0.000192991 0.000000700 0.000238760 16 1 -0.000104123 0.000039123 0.000077784 17 6 -0.001125971 0.000249205 0.001734784 18 1 -0.000083035 0.000044132 0.000089471 19 1 -0.000107660 0.000027303 0.000203998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173832 RMS 0.000828563 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097166 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69239 # 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 -2.762118 -1.150696 -0.457263 2 6 0 -1.621488 -1.556975 0.135685 3 6 0 -0.657585 -0.603606 0.706883 4 6 0 -0.977380 0.838409 0.579700 5 6 0 -2.224270 1.198003 -0.110983 6 6 0 -3.070593 0.266028 -0.592199 7 1 0 -3.486037 -1.860136 -0.857331 8 1 0 -1.377869 -2.614314 0.236272 9 1 0 -2.432659 2.263897 -0.212911 10 1 0 -3.998057 0.532869 -1.094900 11 8 0 3.225215 -0.712303 -0.163647 12 16 0 2.023970 -0.150621 -0.663543 13 8 0 1.539568 1.185336 -0.668474 14 6 0 -0.153659 1.808384 1.022923 15 1 0 -0.344126 2.861724 0.865977 16 1 0 0.767130 1.628273 1.560224 17 6 0 0.477536 -1.052320 1.282523 18 1 0 1.160071 -0.430886 1.846330 19 1 0 0.733672 -2.100789 1.344780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471152 0.000000 4 C 2.866552 2.519899 1.482515 0.000000 5 C 2.434251 2.830918 2.523728 1.470063 0.000000 6 C 1.456183 2.439889 2.875149 2.466274 1.347743 7 H 1.089687 2.134135 3.467819 3.954815 3.391358 8 H 2.130566 1.089694 2.187059 3.492797 3.920554 9 H 3.439142 3.921553 3.495638 2.185884 1.090846 10 H 2.183694 3.395566 3.961912 3.467295 2.134671 11 O 6.010537 4.928854 3.980675 4.540823 5.774853 12 S 4.893806 3.988228 3.045324 3.395870 4.491286 13 O 4.899607 4.261363 3.149509 2.830781 3.804922 14 C 4.213213 3.777215 2.484254 1.347521 2.438388 15 H 4.867973 4.657240 3.483114 2.139339 2.693948 16 H 4.924278 4.228547 2.781958 2.151424 3.453481 17 C 3.678572 2.444548 1.349521 2.487086 3.782270 18 H 4.605239 3.454193 2.152219 2.790010 4.235341 19 H 4.046058 2.702670 2.141043 3.485962 4.663764 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491812 0.000000 9 H 2.131267 4.304942 5.011117 0.000000 10 H 1.088165 2.458674 4.306061 2.494961 0.000000 11 O 6.385764 6.843948 4.996594 6.393101 7.388731 12 S 5.112069 5.772363 4.295574 5.088665 6.076021 13 O 4.701545 5.879394 4.875176 4.141186 5.592212 14 C 3.673688 5.300767 4.655938 2.632228 4.570723 15 H 4.037021 5.927677 5.608221 2.425566 4.756030 16 H 4.606164 6.008577 4.934918 3.713041 5.563865 17 C 4.223960 4.576184 2.641400 4.658632 5.309981 18 H 4.932608 5.562271 3.714941 4.940652 6.015475 19 H 4.881203 4.765832 2.439488 5.612713 5.939483 11 12 13 14 15 11 O 0.000000 12 S 1.417171 0.000000 13 O 2.587913 1.421074 0.000000 14 C 4.379338 3.379931 2.473061 0.000000 15 H 5.154996 4.125716 2.951799 1.081867 0.000000 16 H 3.806864 3.112756 2.399990 1.081195 1.799519 17 C 3.123580 2.644180 3.152999 2.940990 4.020992 18 H 2.895517 2.669144 3.013375 2.723639 3.750330 19 H 3.226613 3.082432 3.937166 4.021515 5.100729 16 17 18 19 16 H 0.000000 17 C 2.710454 0.000000 18 H 2.115749 1.081625 0.000000 19 H 3.735431 1.081096 1.794978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611501 0.6554746 0.5732652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0284082196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867030899701E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113677 -0.000138725 -0.000454997 2 6 -0.000062879 0.000035505 0.000008090 3 6 -0.000533994 0.000163452 0.000605800 4 6 -0.000793479 0.000153663 0.000662347 5 6 -0.000718233 -0.000058652 0.000382716 6 6 -0.000212827 -0.000177444 -0.000224459 7 1 0.000046933 -0.000014828 -0.000080473 8 1 0.000014344 0.000007938 -0.000010098 9 1 -0.000085659 -0.000010477 0.000049917 10 1 -0.000003842 -0.000027451 -0.000045401 11 8 0.000211876 -0.001260743 -0.000297093 12 16 0.002951539 0.000409116 -0.002351267 13 8 0.001909422 0.000215835 -0.001739668 14 6 -0.001384613 0.000313341 0.001402634 15 1 -0.000170346 0.000001828 0.000203770 16 1 -0.000098085 0.000035010 0.000078726 17 6 -0.001012055 0.000278353 0.001544178 18 1 -0.000078427 0.000044694 0.000086469 19 1 -0.000093351 0.000029585 0.000178809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951539 RMS 0.000764255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96165 # 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 -2.761044 -1.151965 -0.461158 2 6 0 -1.622098 -1.556714 0.135722 3 6 0 -0.661946 -0.602262 0.712136 4 6 0 -0.984013 0.839934 0.585424 5 6 0 -2.230510 1.197544 -0.107673 6 6 0 -3.072477 0.264522 -0.594098 7 1 0 -3.481629 -1.862115 -0.865870 8 1 0 -1.376410 -2.613682 0.235300 9 1 0 -2.441468 2.263111 -0.207624 10 1 0 -3.998839 0.530017 -1.099585 11 8 0 3.226714 -0.720496 -0.165477 12 16 0 2.033157 -0.149209 -0.670963 13 8 0 1.551818 1.186570 -0.679268 14 6 0 -0.165431 1.810794 1.034586 15 1 0 -0.360979 2.864201 0.885209 16 1 0 0.758018 1.631133 1.567283 17 6 0 0.468974 -1.049823 1.295397 18 1 0 1.152935 -0.425621 1.854024 19 1 0 0.725095 -2.097953 1.361754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466780 1.471436 0.000000 4 C 2.867200 2.520577 1.483143 0.000000 5 C 2.434463 2.831138 2.524239 1.470382 0.000000 6 C 1.456399 2.439905 2.875452 2.466588 1.347608 7 H 1.089655 2.134083 3.468133 3.955429 3.391412 8 H 2.130466 1.089706 2.187154 3.493427 3.920786 9 H 3.439353 3.921775 3.496144 2.185986 1.090838 10 H 2.183756 3.395486 3.962227 3.467633 2.134588 11 O 6.010561 4.929601 3.988216 4.552913 5.784766 12 S 4.902438 3.999087 3.062973 3.414707 4.506650 13 O 4.910916 4.273589 3.168072 2.854828 3.825291 14 C 4.213359 3.777558 2.484621 1.346993 2.438315 15 H 4.868533 4.657966 3.483806 2.139088 2.694199 16 H 4.923821 4.228084 2.781300 2.150515 3.453228 17 C 3.678171 2.444252 1.348883 2.487251 3.782391 18 H 4.605093 3.454380 2.151489 2.788821 4.234457 19 H 4.046118 2.702853 2.140789 3.486391 4.664239 6 7 8 9 10 6 C 0.000000 7 H 2.182625 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011351 0.000000 10 H 1.088187 2.458542 4.306030 2.494917 0.000000 11 O 6.390132 6.840739 4.993348 6.405621 7.392223 12 S 5.122946 5.777967 4.303497 5.104531 6.085231 13 O 4.716093 5.887690 4.883940 4.162658 5.605133 14 C 3.673484 5.300864 4.656320 2.632113 4.570567 15 H 4.037191 5.928137 5.608983 2.425702 4.756243 16 H 4.605637 6.008131 4.934412 3.713005 5.563482 17 C 4.223692 4.575824 2.641004 4.658893 5.309726 18 H 4.931907 5.562421 3.715571 4.939576 6.014800 19 H 4.881414 4.765969 2.439508 5.613284 5.939695 11 12 13 14 15 11 O 0.000000 12 S 1.416497 0.000000 13 O 2.589625 1.419880 0.000000 14 C 4.399345 3.403571 2.505174 0.000000 15 H 5.179338 4.151409 2.986776 1.081767 0.000000 16 H 3.824537 3.131348 2.423788 1.081112 1.799399 17 C 3.138111 2.669147 3.173848 2.941704 4.022022 18 H 2.909622 2.688262 3.029165 2.722338 3.748796 19 H 3.238506 3.104926 3.954407 4.022236 5.101924 16 17 18 19 16 H 0.000000 17 C 2.710165 0.000000 18 H 2.113863 1.081432 0.000000 19 H 3.734891 1.081008 1.795013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490410 0.6519504 0.5713580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6431923820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903518925173E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121253 -0.000132192 -0.000436495 2 6 -0.000055029 0.000039216 0.000015645 3 6 -0.000512229 0.000162962 0.000574762 4 6 -0.000762713 0.000142720 0.000628310 5 6 -0.000698184 -0.000062643 0.000379047 6 6 -0.000205030 -0.000172337 -0.000201962 7 1 0.000047840 -0.000013435 -0.000077145 8 1 0.000014455 0.000008390 -0.000008041 9 1 -0.000084090 -0.000011407 0.000050840 10 1 -0.000004392 -0.000026554 -0.000040898 11 8 0.000175060 -0.001194385 -0.000287426 12 16 0.002729669 0.000356097 -0.002145662 13 8 0.001802508 0.000216944 -0.001553717 14 6 -0.001265403 0.000282926 0.001244382 15 1 -0.000151320 0.000003201 0.000173844 16 1 -0.000092302 0.000032143 0.000077533 17 6 -0.000906187 0.000293760 0.001368806 18 1 -0.000073474 0.000044096 0.000082530 19 1 -0.000080431 0.000030499 0.000155646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729669 RMS 0.000702992 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377657 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23092 # 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 -2.759840 -1.153269 -0.465205 2 6 0 -1.622659 -1.556402 0.135829 3 6 0 -0.666491 -0.600787 0.717533 4 6 0 -0.990953 0.841465 0.591312 5 6 0 -2.237065 1.197027 -0.104113 6 6 0 -3.074474 0.262906 -0.595960 7 1 0 -3.476862 -1.864191 -0.874780 8 1 0 -1.374808 -2.612968 0.234432 9 1 0 -2.450840 2.262229 -0.201832 10 1 0 -3.999758 0.527005 -1.104189 11 8 0 3.228110 -0.728947 -0.167388 12 16 0 2.042385 -0.147867 -0.678342 13 8 0 1.564421 1.187946 -0.689768 14 6 0 -0.177155 1.813210 1.045872 15 1 0 -0.377353 2.866576 0.903184 16 1 0 0.748484 1.634108 1.574811 17 6 0 0.460644 -1.047001 1.307831 18 1 0 1.145570 -0.420155 1.861969 19 1 0 0.717040 -2.094743 1.377844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471678 0.000000 4 C 2.867779 2.521167 1.483678 0.000000 5 C 2.434660 2.831331 2.524667 1.470659 0.000000 6 C 1.456586 2.439911 2.875694 2.466862 1.347497 7 H 1.089624 2.134042 3.468405 3.955976 3.391471 8 H 2.130382 1.089718 2.187229 3.493969 3.920989 9 H 3.439545 3.921969 3.496570 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467927 2.134518 11 O 6.010349 4.930170 3.995926 4.565338 5.794956 12 S 4.910971 4.009912 3.080846 3.433940 4.522408 13 O 4.922494 4.286086 3.187009 2.879436 3.846345 14 C 4.213504 3.777822 2.484882 1.346544 2.438315 15 H 4.869074 4.658578 3.484347 2.138888 2.694545 16 H 4.923360 4.227569 2.780618 2.149696 3.453018 17 C 3.677835 2.444018 1.348329 2.487335 3.782444 18 H 4.604935 3.454520 2.150796 2.787648 4.233554 19 H 4.046221 2.703073 2.140577 3.486716 4.664620 6 7 8 9 10 6 C 0.000000 7 H 2.182705 0.000000 8 H 3.442248 2.491916 0.000000 9 H 2.131090 4.304988 5.011558 0.000000 10 H 1.088207 2.458427 4.306007 2.494874 0.000000 11 O 6.394530 6.837092 4.989774 6.418629 7.395748 12 S 5.133982 5.783290 4.311275 5.121006 6.094612 13 O 4.731157 5.896126 4.892868 4.185031 5.618601 14 C 3.673352 5.300966 4.656593 2.632115 4.570490 15 H 4.037449 5.928597 5.609594 2.426035 4.756570 16 H 4.605155 6.007673 4.933826 3.713041 5.563140 17 C 4.223427 4.575537 2.640705 4.659059 5.309474 18 H 4.931203 5.562545 3.716129 4.938484 6.014117 19 H 4.881597 4.766160 2.439627 5.613737 5.939885 11 12 13 14 15 11 O 0.000000 12 S 1.415864 0.000000 13 O 2.591374 1.418794 0.000000 14 C 4.419320 3.427112 2.537023 0.000000 15 H 5.203198 4.176509 3.020890 1.081674 0.000000 16 H 3.842894 3.150605 2.448087 1.081046 1.799324 17 C 3.152189 2.693553 3.194325 2.942145 4.022693 18 H 2.924144 2.707693 3.045125 2.720943 3.747154 19 H 3.249402 3.126463 3.971035 4.022671 5.102713 16 17 18 19 16 H 0.000000 17 C 2.709701 0.000000 18 H 2.111903 1.081263 0.000000 19 H 3.734182 1.080927 1.795065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372173 0.6484225 0.5694197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2610264403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937003077797E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124565 -0.000125262 -0.000411869 2 6 -0.000046398 0.000041919 0.000019214 3 6 -0.000485617 0.000160649 0.000538529 4 6 -0.000727496 0.000133102 0.000590982 5 6 -0.000673398 -0.000065637 0.000368971 6 6 -0.000197312 -0.000166306 -0.000178759 7 1 0.000047772 -0.000012010 -0.000072624 8 1 0.000014580 0.000008723 -0.000006611 9 1 -0.000081705 -0.000012264 0.000050465 10 1 -0.000004940 -0.000025586 -0.000036431 11 8 0.000141057 -0.001124673 -0.000275994 12 16 0.002515435 0.000304648 -0.001953883 13 8 0.001704019 0.000215750 -0.001385429 14 6 -0.001160645 0.000259927 0.001105688 15 1 -0.000135506 0.000004467 0.000148796 16 1 -0.000086914 0.000030149 0.000075056 17 6 -0.000809935 0.000299202 0.001210854 18 1 -0.000068491 0.000042719 0.000078085 19 1 -0.000069071 0.000030483 0.000134960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515435 RMS 0.000645815 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243167 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50019 # 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 -2.758530 -1.154604 -0.469343 2 6 0 -1.623154 -1.556039 0.135977 3 6 0 -0.671170 -0.599191 0.723014 4 6 0 -0.998159 0.843007 0.597322 5 6 0 -2.243904 1.196451 -0.100349 6 6 0 -3.076588 0.261188 -0.597757 7 1 0 -3.471800 -1.866352 -0.883925 8 1 0 -1.373046 -2.612173 0.233620 9 1 0 -2.460716 2.261249 -0.195635 10 1 0 -4.000831 0.523834 -1.108666 11 8 0 3.229391 -0.737622 -0.169368 12 16 0 2.051629 -0.146608 -0.685670 13 8 0 1.577404 1.189459 -0.699971 14 6 0 -0.188878 1.815667 1.056823 15 1 0 -0.393391 2.868902 0.920056 16 1 0 0.738554 1.637248 1.582736 17 6 0 0.452545 -1.043904 1.319822 18 1 0 1.138019 -0.414532 1.870120 19 1 0 0.709489 -2.091215 1.393053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467239 1.471885 0.000000 4 C 2.868297 2.521682 1.484135 0.000000 5 C 2.434842 2.831499 2.525025 1.470901 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347402 7 H 1.089595 2.134007 3.468642 3.956465 3.391531 8 H 2.130312 1.089728 2.187289 3.494437 3.921167 9 H 3.439718 3.922138 3.496928 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468185 2.134457 11 O 6.009913 4.930541 4.003734 4.578033 5.805374 12 S 4.919399 4.020651 3.098847 3.453494 4.538504 13 O 4.934384 4.298854 3.206282 2.904570 3.868074 14 C 4.213645 3.778030 2.485070 1.346159 2.438362 15 H 4.869591 4.659099 3.484775 2.138727 2.694943 16 H 4.922912 4.227039 2.779947 2.148961 3.452845 17 C 3.677549 2.443829 1.347845 2.487365 3.782449 18 H 4.604768 3.454616 2.150144 2.786518 4.232662 19 H 4.046346 2.703309 2.140399 3.486963 4.664926 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011739 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 6.398946 6.833051 4.985856 6.432048 7.399302 12 S 5.145157 5.788358 4.318854 5.138013 6.104154 13 O 4.746765 5.904768 4.901954 4.208267 5.632655 14 C 3.673270 5.301070 4.656789 2.632193 4.570466 15 H 4.037756 5.929046 5.610090 2.426488 4.756961 16 H 4.604715 6.007222 4.933209 3.713127 5.562833 17 C 4.223169 4.575304 2.640471 4.659156 5.309229 18 H 4.930510 5.562641 3.716612 4.937413 6.013442 19 H 4.881752 4.766379 2.439802 5.614096 5.940050 11 12 13 14 15 11 O 0.000000 12 S 1.415270 0.000000 13 O 2.593114 1.417804 0.000000 14 C 4.439301 3.450606 2.568700 0.000000 15 H 5.226702 4.201164 3.054350 1.081589 0.000000 16 H 3.861884 3.170485 2.472840 1.080994 1.799282 17 C 3.165812 2.717390 3.214465 2.942404 4.023117 18 H 2.939002 2.727367 3.061244 2.719540 3.745502 19 H 3.259336 3.147050 3.987085 4.022915 5.103218 16 17 18 19 16 H 0.000000 17 C 2.709151 0.000000 18 H 2.109968 1.081116 0.000000 19 H 3.733398 1.080853 1.795131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256745 0.6448983 0.5674513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8819469329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967731831969E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124108 -0.000118187 -0.000382998 2 6 -0.000037191 0.000043815 0.000019442 3 6 -0.000455936 0.000157053 0.000499186 4 6 -0.000689628 0.000124651 0.000551837 5 6 -0.000645093 -0.000067686 0.000353712 6 6 -0.000190129 -0.000159834 -0.000155504 7 1 0.000046863 -0.000010645 -0.000067307 8 1 0.000014756 0.000008977 -0.000005766 9 1 -0.000078666 -0.000012998 0.000049006 10 1 -0.000005516 -0.000024592 -0.000032082 11 8 0.000109964 -0.001054703 -0.000263367 12 16 0.002313466 0.000256909 -0.001777903 13 8 0.001613042 0.000212677 -0.001235283 14 6 -0.001068975 0.000241778 0.000985924 15 1 -0.000122380 0.000005455 0.000128129 16 1 -0.000081985 0.000028685 0.000071942 17 6 -0.000723765 0.000297861 0.001070683 18 1 -0.000063683 0.000040887 0.000073482 19 1 -0.000059251 0.000029898 0.000116866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313466 RMS 0.000593205 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229549 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.76947 # 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 -2.757139 -1.155969 -0.473511 2 6 0 -1.623569 -1.555628 0.136137 3 6 0 -0.675939 -0.597481 0.728522 4 6 0 -1.005593 0.844566 0.603410 5 6 0 -2.250992 1.195819 -0.096432 6 6 0 -3.078825 0.259372 -0.599460 7 1 0 -3.466513 -1.868591 -0.893171 8 1 0 -1.371100 -2.611299 0.232811 9 1 0 -2.471028 2.260171 -0.189140 10 1 0 -4.002076 0.520511 -1.112969 11 8 0 3.230547 -0.746492 -0.171404 12 16 0 2.060866 -0.145439 -0.692941 13 8 0 1.590784 1.191103 -0.709886 14 6 0 -0.200643 1.818190 1.067486 15 1 0 -0.409217 2.871219 0.935982 16 1 0 0.728243 1.640583 1.591019 17 6 0 0.444674 -1.040570 1.331381 18 1 0 1.130317 -0.408785 1.878442 19 1 0 0.702421 -2.087417 1.407408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472063 0.000000 4 C 2.868765 2.522135 1.484528 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456893 2.439897 2.876039 2.467315 1.347322 7 H 1.089567 2.133978 3.468849 3.956906 3.391591 8 H 2.130253 1.089738 2.187337 3.494845 3.921321 9 H 3.439875 3.922284 3.497230 2.186224 1.090805 10 H 2.183887 3.395278 3.962850 3.468412 2.134404 11 O 6.009270 4.930692 4.011571 4.590935 5.815966 12 S 4.927727 4.031261 3.116890 3.473299 4.554878 13 O 4.946621 4.311885 3.225847 2.930189 3.890449 14 C 4.213783 3.778198 2.485210 1.345829 2.438439 15 H 4.870077 4.659546 3.485119 2.138595 2.695363 16 H 4.922486 4.226519 2.779308 2.148302 3.452701 17 C 3.677303 2.443670 1.347420 2.487359 3.782420 18 H 4.604594 3.454673 2.149531 2.785445 4.231800 19 H 4.046481 2.703546 2.140250 3.487154 4.665170 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011896 0.000000 10 H 1.088245 2.458241 4.305972 2.494791 0.000000 11 O 6.403372 6.828665 4.981571 6.445796 7.402883 12 S 5.156456 5.793209 4.326185 5.155466 6.113851 13 O 4.762937 5.913678 4.911181 4.232304 5.647323 14 C 3.673222 5.301174 4.656933 2.632319 4.570476 15 H 4.038086 5.929474 5.610496 2.427003 4.757380 16 H 4.604314 6.006786 4.932592 3.713245 5.562556 17 C 4.222919 4.575110 2.640281 4.659205 5.308993 18 H 4.929840 5.562709 3.717024 4.936386 6.012786 19 H 4.881881 4.766609 2.440004 5.614380 5.940192 11 12 13 14 15 11 O 0.000000 12 S 1.414715 0.000000 13 O 2.594814 1.416901 0.000000 14 C 4.459316 3.474099 2.600288 0.000000 15 H 5.249954 4.225508 3.087341 1.081511 0.000000 16 H 3.881467 3.190960 2.498033 1.080953 1.799264 17 C 3.178983 2.740660 3.234301 2.942547 4.023377 18 H 2.954129 2.747232 3.077517 2.718184 3.743904 19 H 3.268355 3.166720 4.002601 4.023038 5.103533 16 17 18 19 16 H 0.000000 17 C 2.708580 0.000000 18 H 2.108123 1.080989 0.000000 19 H 3.732607 1.080787 1.795209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144086 0.6413834 0.5654544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5060083546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995955823851E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120583 -0.000111153 -0.000351708 2 6 -0.000027704 0.000045043 0.000017205 3 6 -0.000424782 0.000152544 0.000458656 4 6 -0.000650583 0.000117174 0.000512246 5 6 -0.000614330 -0.000068835 0.000334590 6 6 -0.000183622 -0.000153278 -0.000132854 7 1 0.000045273 -0.000009401 -0.000061563 8 1 0.000014975 0.000009179 -0.000005393 9 1 -0.000075136 -0.000013563 0.000046709 10 1 -0.000006117 -0.000023601 -0.000027932 11 8 0.000081652 -0.000986546 -0.000250057 12 16 0.002126298 0.000214236 -0.001618269 13 8 0.001528552 0.000208082 -0.001102671 14 6 -0.000988665 0.000226547 0.000883466 15 1 -0.000111415 0.000006107 0.000111203 16 1 -0.000077523 0.000027489 0.000068621 17 6 -0.000647415 0.000292152 0.000947585 18 1 -0.000059182 0.000038826 0.000068903 19 1 -0.000050857 0.000028997 0.000101262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126298 RMS 0.000545269 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307448 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.03874 # 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 -2.755694 -1.157362 -0.477655 2 6 0 -1.623891 -1.555168 0.136281 3 6 0 -0.680759 -0.595665 0.734009 4 6 0 -1.013215 0.846142 0.609536 5 6 0 -2.258291 1.195130 -0.092412 6 6 0 -3.081191 0.257463 -0.601048 7 1 0 -3.461069 -1.870901 -0.902397 8 1 0 -1.368952 -2.610347 0.231954 9 1 0 -2.481701 2.258996 -0.182459 10 1 0 -4.003508 0.517040 -1.117057 11 8 0 3.231567 -0.755532 -0.173485 12 16 0 2.070081 -0.144359 -0.700151 13 8 0 1.604566 1.192872 -0.719521 14 6 0 -0.212480 1.820788 1.077910 15 1 0 -0.424928 2.873546 0.951117 16 1 0 0.717560 1.644121 1.599642 17 6 0 0.437023 -1.037032 1.342523 18 1 0 1.122487 -0.402935 1.886911 19 1 0 0.695807 -2.083384 1.420956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869188 2.522535 1.484867 0.000000 5 C 2.435167 2.831767 2.525575 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469031 3.957303 3.391651 8 H 2.130203 1.089747 2.187376 3.495201 3.921453 9 H 3.440016 3.922407 3.497484 2.186289 1.090793 10 H 2.183917 3.395214 3.962981 3.468613 2.134358 11 O 6.008434 4.930602 4.019377 4.603983 5.826680 12 S 4.935968 4.041711 3.134902 3.493292 4.571475 13 O 4.959230 4.325165 3.245663 2.956246 3.913431 14 C 4.213917 3.778336 2.485317 1.345543 2.438533 15 H 4.870532 4.659933 3.485400 2.138487 2.695785 16 H 4.922089 4.226023 2.778715 2.147711 3.452583 17 C 3.677088 2.443533 1.347045 2.487330 3.782368 18 H 4.604413 3.454698 2.148959 2.784440 4.230980 19 H 4.046616 2.703775 2.140125 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442382 2.492084 0.000000 9 H 2.130900 4.305057 5.012030 0.000000 10 H 1.088262 2.458166 4.305957 2.494750 0.000000 11 O 6.407798 6.823982 4.976896 6.459790 7.406489 12 S 5.167871 5.797885 4.333228 5.173281 6.123704 13 O 4.779680 5.922905 4.920528 4.257068 5.662621 14 C 3.673198 5.301274 4.657041 2.632474 4.570507 15 H 4.038420 5.929877 5.610834 2.427546 4.757804 16 H 4.603951 6.006373 4.931998 3.713384 5.562306 17 C 4.222679 4.574945 2.640119 4.659219 5.308766 18 H 4.929196 5.562746 3.717368 4.935417 6.012155 19 H 4.881985 4.766836 2.440214 5.614602 5.940309 11 12 13 14 15 11 O 0.000000 12 S 1.414199 0.000000 13 O 2.596453 1.416075 0.000000 14 C 4.479383 3.497627 2.631861 0.000000 15 H 5.273034 4.249648 3.120023 1.081439 0.000000 16 H 3.901608 3.212012 2.523672 1.080921 1.799263 17 C 3.191707 2.763378 3.253868 2.942620 4.023529 18 H 2.969473 2.767252 3.093944 2.716904 3.742397 19 H 3.276509 3.185520 4.017629 4.023087 5.103720 16 17 18 19 16 H 0.000000 17 C 2.708024 0.000000 18 H 2.106402 1.080879 0.000000 19 H 3.731849 1.080728 1.795294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034148 0.6378827 0.5634311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1332900841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102191573901E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114802 -0.000104328 -0.000319603 2 6 -0.000018365 0.000045692 0.000013472 3 6 -0.000393429 0.000147400 0.000418581 4 6 -0.000611487 0.000110475 0.000473349 5 6 -0.000582055 -0.000069162 0.000312955 6 6 -0.000177685 -0.000146831 -0.000111490 7 1 0.000043179 -0.000008308 -0.000055707 8 1 0.000015203 0.000009345 -0.000005353 9 1 -0.000071277 -0.000013931 0.000043830 10 1 -0.000006721 -0.000022633 -0.000024048 11 8 0.000055844 -0.000921405 -0.000236503 12 16 0.001954981 0.000177289 -0.001474668 13 8 0.001449586 0.000202267 -0.000986307 14 6 -0.000917931 0.000212939 0.000796187 15 1 -0.000102155 0.000006439 0.000097366 16 1 -0.000073487 0.000026388 0.000065326 17 6 -0.000580227 0.000283744 0.000840229 18 1 -0.000055050 0.000036673 0.000064458 19 1 -0.000043726 0.000027949 0.000087926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954981 RMS 0.000501872 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.30802 # 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 -2.754219 -1.158780 -0.481729 2 6 0 -1.624109 -1.554662 0.136388 3 6 0 -0.685596 -0.593753 0.739433 4 6 0 -1.020994 0.847737 0.615663 5 6 0 -2.265764 1.194387 -0.088338 6 6 0 -3.083687 0.255467 -0.602502 7 1 0 -3.455527 -1.873276 -0.911501 8 1 0 -1.366588 -2.609319 0.231010 9 1 0 -2.492662 2.257726 -0.175695 10 1 0 -4.005139 0.513426 -1.120898 11 8 0 3.232439 -0.764721 -0.175598 12 16 0 2.079264 -0.143367 -0.707299 13 8 0 1.618744 1.194760 -0.728891 14 6 0 -0.224414 1.823463 1.088143 15 1 0 -0.440599 2.875895 0.965599 16 1 0 0.706511 1.647858 1.608602 17 6 0 0.429584 -1.033316 1.353270 18 1 0 1.114548 -0.396998 1.895505 19 1 0 0.689618 -2.079147 1.433752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869573 2.522890 1.485161 0.000000 5 C 2.435311 2.831872 2.525783 1.471475 0.000000 6 C 1.457131 2.439856 2.876248 2.467674 1.347195 7 H 1.089514 2.133934 3.469190 3.957662 3.391709 8 H 2.130160 1.089757 2.187407 3.495515 3.921566 9 H 3.440143 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395152 3.963084 3.468794 2.134317 11 O 6.007418 4.930254 4.027097 4.617120 5.837462 12 S 4.944138 4.051979 3.152829 3.513419 4.588242 13 O 4.972227 4.338678 3.265691 2.982694 3.936967 14 C 4.214046 3.778454 2.485401 1.345295 2.438638 15 H 4.870954 4.660271 3.485632 2.138397 2.696197 16 H 4.921723 4.225558 2.778172 2.147183 3.452486 17 C 3.676896 2.443412 1.346714 2.487287 3.782301 18 H 4.604227 3.454695 2.148425 2.783504 4.230207 19 H 4.046746 2.703992 2.140021 3.487422 4.665519 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442408 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 O 6.412213 6.819042 4.971812 6.473945 7.410113 12 S 5.179393 5.802429 4.339958 5.191373 6.133709 13 O 4.796989 5.932487 4.929972 4.282473 5.678551 14 C 3.673192 5.301372 4.657123 2.632645 4.570551 15 H 4.038750 5.930254 5.611118 2.428095 4.758222 16 H 4.603622 6.005985 4.931435 3.713538 5.562081 17 C 4.222450 4.574801 2.639978 4.659208 5.308548 18 H 4.928582 5.562756 3.717652 4.934510 6.011551 19 H 4.882068 4.767055 2.440420 5.614775 5.940405 11 12 13 14 15 11 O 0.000000 12 S 1.413718 0.000000 13 O 2.598020 1.415319 0.000000 14 C 4.499508 3.521216 2.663477 0.000000 15 H 5.296001 4.273669 3.152524 1.081372 0.000000 16 H 3.922272 3.233626 2.549772 1.080896 1.799274 17 C 3.203994 2.785569 3.273197 2.942650 4.023610 18 H 2.984988 2.787399 3.110524 2.715713 3.740994 19 H 3.283849 3.203508 4.032216 4.023092 5.103822 16 17 18 19 16 H 0.000000 17 C 2.707504 0.000000 18 H 2.104815 1.080784 0.000000 19 H 3.731143 1.080675 1.795385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926871 0.6344004 0.5613839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7638951266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104583546911E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107539 -0.000097790 -0.000287995 2 6 -0.000009552 0.000045843 0.000009137 3 6 -0.000362907 0.000141794 0.000380266 4 6 -0.000573182 0.000104370 0.000436096 5 6 -0.000549074 -0.000068775 0.000290016 6 6 -0.000172062 -0.000140609 -0.000091959 7 1 0.000040758 -0.000007368 -0.000049991 8 1 0.000015389 0.000009481 -0.000005496 9 1 -0.000067226 -0.000014099 0.000040599 10 1 -0.000007272 -0.000021691 -0.000020518 11 8 0.000032266 -0.000859840 -0.000223069 12 16 0.001799418 0.000146185 -0.001346289 13 8 0.001375364 0.000195501 -0.000884537 14 6 -0.000855109 0.000200165 0.000721770 15 1 -0.000094210 0.000006497 0.000086009 16 1 -0.000069830 0.000025290 0.000062159 17 6 -0.000521323 0.000273691 0.000747001 18 1 -0.000051296 0.000034511 0.000060213 19 1 -0.000037693 0.000026844 0.000076589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799418 RMS 0.000462727 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631626 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.57730 # 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 -2.752736 -1.160222 -0.485695 2 6 0 -1.624220 -1.554113 0.136444 3 6 0 -0.690426 -0.591753 0.744766 4 6 0 -1.028897 0.849347 0.621766 5 6 0 -2.273374 1.193593 -0.084254 6 6 0 -3.086312 0.253389 -0.603813 7 1 0 -3.449940 -1.875708 -0.920404 8 1 0 -1.364001 -2.608216 0.229952 9 1 0 -2.503839 2.256369 -0.168938 10 1 0 -4.006970 0.509677 -1.124475 11 8 0 3.233151 -0.774040 -0.177734 12 16 0 2.088407 -0.142455 -0.714389 13 8 0 1.633305 1.196759 -0.738011 14 6 0 -0.236456 1.826208 1.098229 15 1 0 -0.456279 2.878266 0.979548 16 1 0 0.695106 1.651778 1.617901 17 6 0 0.422344 -1.029444 1.363646 18 1 0 1.106512 -0.390988 1.904208 19 1 0 0.683823 -2.074732 1.445857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869923 2.523206 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957987 3.391764 8 H 2.130123 1.089766 2.187432 3.495791 3.921663 9 H 3.440258 3.922596 3.497874 2.186407 1.090769 10 H 2.183966 3.395091 3.963164 3.468955 2.134281 11 O 6.006231 4.929632 4.034686 4.630296 5.848259 12 S 4.952253 4.062055 3.170634 3.533633 4.605130 13 O 4.985617 4.352406 3.285899 3.009486 3.961003 14 C 4.214171 3.778556 2.485470 1.345079 2.438750 15 H 4.871348 4.660568 3.485826 2.138320 2.696596 16 H 4.921389 4.225130 2.777678 2.146710 3.452410 17 C 3.676724 2.443302 1.346419 2.487236 3.782222 18 H 4.604036 3.454670 2.147929 2.782636 4.229481 19 H 4.046870 2.704194 2.139933 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130802 4.305098 5.012238 0.000000 10 H 1.088294 2.458046 4.305928 2.494671 0.000000 11 O 6.416601 6.813878 4.966308 6.488183 7.413744 12 S 5.191014 5.806883 4.346364 5.209664 6.143864 13 O 4.814846 5.942449 4.939497 4.308431 5.695098 14 C 3.673198 5.301466 4.657186 2.632827 4.570606 15 H 4.039070 5.930606 5.611358 2.428637 4.758627 16 H 4.603327 6.005626 4.930910 3.713701 5.561883 17 C 4.222230 4.574673 2.639851 4.659177 5.308339 18 H 4.927998 5.562740 3.717885 4.933667 6.010975 19 H 4.882131 4.767263 2.440618 5.614907 5.940481 11 12 13 14 15 11 O 0.000000 12 S 1.413272 0.000000 13 O 2.599513 1.414627 0.000000 14 C 4.519684 3.544885 2.695179 0.000000 15 H 5.318885 4.297628 3.184939 1.081311 0.000000 16 H 3.943421 3.255785 2.576350 1.080876 1.799294 17 C 3.215854 2.807266 3.292320 2.942654 4.023644 18 H 3.000634 2.807657 3.127263 2.714613 3.739698 19 H 3.290429 3.220748 4.046412 4.023070 5.103868 16 17 18 19 16 H 0.000000 17 C 2.707027 0.000000 18 H 2.103359 1.080703 0.000000 19 H 3.730496 1.080628 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822171 0.6309397 0.5593160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3979394871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106791858898E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099532 -0.000091599 -0.000257866 2 6 -0.000001645 0.000045565 0.000004961 3 6 -0.000333915 0.000135841 0.000344615 4 6 -0.000536238 0.000098693 0.000401146 5 6 -0.000516064 -0.000067810 0.000266786 6 6 -0.000166432 -0.000134619 -0.000074698 7 1 0.000038165 -0.000006570 -0.000044585 8 1 0.000015483 0.000009591 -0.000005691 9 1 -0.000063108 -0.000014081 0.000037222 10 1 -0.000007724 -0.000020774 -0.000017386 11 8 0.000010645 -0.000801974 -0.000210045 12 16 0.001658865 0.000120658 -0.001232059 13 8 0.001305224 0.000188045 -0.000795540 14 6 -0.000798732 0.000187809 0.000657969 15 1 -0.000087279 0.000006337 0.000076610 16 1 -0.000066479 0.000024147 0.000059127 17 6 -0.000469796 0.000262631 0.000666259 18 1 -0.000047901 0.000032381 0.000056195 19 1 -0.000032602 0.000025725 0.000066981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658865 RMS 0.000427470 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847509 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84658 # 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 -2.751260 -1.161686 -0.489526 2 6 0 -1.624223 -1.553523 0.136446 3 6 0 -0.695231 -0.589676 0.749991 4 6 0 -1.036899 0.850970 0.627825 5 6 0 -2.281085 1.192751 -0.080195 6 6 0 -3.089057 0.251233 -0.604979 7 1 0 -3.444349 -1.878193 -0.929047 8 1 0 -1.361197 -2.607043 0.228772 9 1 0 -2.515169 2.254928 -0.162262 10 1 0 -4.008994 0.505802 -1.127787 11 8 0 3.233691 -0.783472 -0.179883 12 16 0 2.097507 -0.141612 -0.721427 13 8 0 1.648230 1.198864 -0.746895 14 6 0 -0.248611 1.829013 1.108202 15 1 0 -0.471999 2.880655 0.993058 16 1 0 0.683358 1.655856 1.627538 17 6 0 0.415291 -1.025437 1.373680 18 1 0 1.098394 -0.384917 1.913008 19 1 0 0.678390 -2.070160 1.457335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472571 0.000000 4 C 2.870242 2.523488 1.485639 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958282 3.391818 8 H 2.130091 1.089775 2.187452 3.496036 3.921745 9 H 3.440361 3.922666 3.498021 2.186462 1.090756 10 H 2.183984 3.395032 3.963225 3.469101 2.134249 11 O 6.004878 4.928729 4.042110 4.643461 5.859022 12 S 4.960330 4.071943 3.188294 3.553900 4.622096 13 O 4.999395 4.366335 3.306260 3.036578 3.985479 14 C 4.214293 3.778646 2.485526 1.344890 2.438866 15 H 4.871715 4.660831 3.485988 2.138254 2.696977 16 H 4.921088 4.224737 2.777231 2.146288 3.452353 17 C 3.676568 2.443203 1.346156 2.487179 3.782136 18 H 4.603843 3.454628 2.147469 2.781832 4.228802 19 H 4.046985 2.704382 2.139860 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457998 4.305913 2.494633 0.000000 11 O 6.420939 6.808515 4.960383 6.502428 7.417360 12 S 5.202724 5.811281 4.352455 5.228082 6.154156 13 O 4.833222 5.952800 4.949092 4.334854 5.712233 14 C 3.673216 5.301556 4.657235 2.633015 4.570669 15 H 4.039378 5.930935 5.611563 2.429165 4.759018 16 H 4.603066 6.005297 4.930422 3.713872 5.561710 17 C 4.222018 4.574557 2.639735 4.659131 5.308139 18 H 4.927443 5.562702 3.718075 4.932885 6.010427 19 H 4.882178 4.767457 2.440804 5.615006 5.940539 11 12 13 14 15 11 O 0.000000 12 S 1.412858 0.000000 13 O 2.600931 1.413992 0.000000 14 C 4.539897 3.568638 2.726991 0.000000 15 H 5.341700 4.321564 3.217333 1.081255 0.000000 16 H 3.965008 3.278467 2.603411 1.080861 1.799319 17 C 3.227302 2.828511 3.311267 2.942640 4.023644 18 H 3.016377 2.828015 3.144163 2.713599 3.738503 19 H 3.296303 3.237313 4.060263 4.023031 5.103873 16 17 18 19 16 H 0.000000 17 C 2.706591 0.000000 18 H 2.102023 1.080633 0.000000 19 H 3.729905 1.080586 1.795574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719935 0.6275036 0.5572308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0355436758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108834692883E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091366 -0.000085778 -0.000229871 2 6 0.000005074 0.000044907 0.000001486 3 6 -0.000306925 0.000129621 0.000312207 4 6 -0.000501001 0.000093307 0.000368870 5 6 -0.000483574 -0.000066412 0.000244047 6 6 -0.000160498 -0.000128812 -0.000059951 7 1 0.000035537 -0.000005888 -0.000039601 8 1 0.000015449 0.000009666 -0.000005838 9 1 -0.000059018 -0.000013905 0.000033852 10 1 -0.000008029 -0.000019874 -0.000014687 11 8 -0.000009238 -0.000747668 -0.000197652 12 16 0.001532165 0.000100220 -0.001130777 13 8 0.001238622 0.000180132 -0.000717486 14 6 -0.000747530 0.000175674 0.000602745 15 1 -0.000081127 0.000006018 0.000068733 16 1 -0.000063368 0.000022946 0.000056195 17 6 -0.000424755 0.000250939 0.000596461 18 1 -0.000044833 0.000030297 0.000052419 19 1 -0.000028316 0.000024610 0.000058848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532165 RMS 0.000395697 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095047 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11586 # 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 -2.749803 -1.163170 -0.493209 2 6 0 -1.624125 -1.552897 0.136399 3 6 0 -0.700000 -0.587533 0.755103 4 6 0 -1.044977 0.852601 0.633827 5 6 0 -2.288865 1.191863 -0.076189 6 6 0 -3.091911 0.249008 -0.606009 7 1 0 -3.438784 -1.880724 -0.937397 8 1 0 -1.358190 -2.605804 0.227478 9 1 0 -2.526592 2.253410 -0.155725 10 1 0 -4.011195 0.501811 -1.130850 11 8 0 3.234045 -0.793000 -0.182039 12 16 0 2.106564 -0.140826 -0.728423 13 8 0 1.663497 1.201068 -0.755556 14 6 0 -0.260876 1.831864 1.118089 15 1 0 -0.487771 2.883053 1.006204 16 1 0 0.671288 1.660067 1.637502 17 6 0 0.408409 -1.021315 1.383403 18 1 0 1.090201 -0.378798 1.921893 19 1 0 0.673285 -2.065455 1.468247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472661 0.000000 4 C 2.870535 2.523740 1.485834 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457398 2.439759 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958551 3.391870 8 H 2.130063 1.089785 2.187469 3.496253 3.921816 9 H 3.440456 3.922723 3.498143 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134221 11 O 6.003356 4.927541 4.049341 4.656573 5.869704 12 S 4.968381 4.081655 3.205807 3.574190 4.639102 13 O 5.013548 4.380453 3.326756 3.063927 4.010336 14 C 4.214412 3.778726 2.485573 1.344724 2.438984 15 H 4.872058 4.661064 3.486124 2.138196 2.697340 16 H 4.920819 4.224378 2.776826 2.145911 3.452312 17 C 3.676425 2.443112 1.345920 2.487119 3.782044 18 H 4.603649 3.454572 2.147042 2.781087 4.228167 19 H 4.047092 2.704557 2.139799 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 6.425204 6.802967 4.954047 6.516613 7.420935 12 S 5.214509 5.815652 4.358255 5.246569 6.164568 13 O 4.852081 5.963538 4.958752 4.361659 5.729916 14 C 3.673242 5.301645 4.657272 2.633206 4.570740 15 H 4.039675 5.931243 5.611738 2.429675 4.759394 16 H 4.602836 6.004998 4.929970 3.714048 5.561562 17 C 4.221816 4.574451 2.639629 4.659074 5.307946 18 H 4.926915 5.562647 3.718228 4.932160 6.009905 19 H 4.882210 4.767637 2.440978 5.615077 5.940582 11 12 13 14 15 11 O 0.000000 12 S 1.412473 0.000000 13 O 2.602277 1.413408 0.000000 14 C 4.560122 3.592476 2.758924 0.000000 15 H 5.364438 4.345497 3.249743 1.081202 0.000000 16 H 3.986978 3.301641 2.630948 1.080849 1.799347 17 C 3.238357 2.849351 3.330072 2.942612 4.023619 18 H 3.032187 2.848473 3.161230 2.712662 3.737399 19 H 3.301527 3.253283 4.073818 4.022980 5.103849 16 17 18 19 16 H 0.000000 17 C 2.706193 0.000000 18 H 2.100794 1.080574 0.000000 19 H 3.729365 1.080549 1.795669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620023 0.6240947 0.5551319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6768170939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110728057116E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083474 -0.000080325 -0.000204369 2 6 0.000010461 0.000043919 -0.000000961 3 6 -0.000282187 0.000123177 0.000283293 4 6 -0.000467659 0.000088090 0.000339407 5 6 -0.000451979 -0.000064719 0.000222318 6 6 -0.000154059 -0.000123130 -0.000047773 7 1 0.000032975 -0.000005297 -0.000035092 8 1 0.000015262 0.000009698 -0.000005869 9 1 -0.000055030 -0.000013608 0.000030605 10 1 -0.000008159 -0.000018986 -0.000012422 11 8 -0.000027584 -0.000696643 -0.000186061 12 16 0.001418015 0.000084272 -0.001041211 13 8 0.001175111 0.000171970 -0.000648616 14 6 -0.000700452 0.000163708 0.000554325 15 1 -0.000075569 0.000005591 0.000062026 16 1 -0.000060431 0.000021692 0.000053319 17 6 -0.000385410 0.000238825 0.000536220 18 1 -0.000042059 0.000028264 0.000048894 19 1 -0.000024718 0.000023502 0.000051967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418015 RMS 0.000367005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376741 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38515 # 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 -2.748371 -1.164673 -0.496734 2 6 0 -1.623936 -1.552239 0.136313 3 6 0 -0.704730 -0.585336 0.760108 4 6 0 -1.053113 0.854232 0.639769 5 6 0 -2.296687 1.190931 -0.072256 6 6 0 -3.094856 0.246718 -0.606917 7 1 0 -3.433265 -1.883295 -0.945440 8 1 0 -1.355003 -2.604506 0.226092 9 1 0 -2.538061 2.251821 -0.149364 10 1 0 -4.013545 0.497716 -1.133691 11 8 0 3.234202 -0.802606 -0.184196 12 16 0 2.115579 -0.140082 -0.735389 13 8 0 1.679079 1.203366 -0.764003 14 6 0 -0.273239 1.834746 1.127905 15 1 0 -0.503592 2.885450 1.019038 16 1 0 0.658921 1.664381 1.647776 17 6 0 0.401681 -1.017101 1.392851 18 1 0 1.081942 -0.372645 1.930860 19 1 0 0.668471 -2.060640 1.478662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870804 2.523967 1.486004 0.000000 5 C 2.435789 2.832150 2.526318 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958796 3.391921 8 H 2.130040 1.089794 2.187482 3.496446 3.921877 9 H 3.440542 3.922768 3.498243 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469355 2.134196 11 O 6.001662 4.926071 4.056365 4.669593 5.880259 12 S 4.976420 4.091214 3.223183 3.594487 4.656118 13 O 5.028057 4.394751 3.347374 3.091496 4.035515 14 C 4.214528 3.778797 2.485610 1.344578 2.439104 15 H 4.872380 4.661272 3.486238 2.138145 2.697685 16 H 4.920580 4.224051 2.776459 2.145573 3.452287 17 C 3.676293 2.443027 1.345707 2.487056 3.781948 18 H 4.603457 3.454507 2.146647 2.780397 4.227573 19 H 4.047191 2.704719 2.139748 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012435 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 6.429365 6.797242 4.947320 6.530677 7.424433 12 S 5.226352 5.820016 4.363803 5.265073 6.175079 13 O 4.871376 5.974652 4.968484 4.388771 5.748094 14 C 3.673277 5.301732 4.657300 2.633398 4.570816 15 H 4.039961 5.931533 5.611887 2.430167 4.759757 16 H 4.602636 6.004729 4.929551 3.714229 5.561440 17 C 4.221620 4.574353 2.639530 4.659008 5.307759 18 H 4.926415 5.562577 3.718351 4.931488 6.009409 19 H 4.882230 4.767805 2.441141 5.615126 5.940610 11 12 13 14 15 11 O 0.000000 12 S 1.412114 0.000000 13 O 2.603556 1.412871 0.000000 14 C 4.580325 3.616389 2.790968 0.000000 15 H 5.387080 4.369430 3.282179 1.081153 0.000000 16 H 4.009266 3.325270 2.658935 1.080839 1.799377 17 C 3.249040 2.869846 3.348767 2.942575 4.023575 18 H 3.048040 2.869038 3.178470 2.711795 3.736378 19 H 3.306164 3.268744 4.087127 4.022920 5.103802 16 17 18 19 16 H 0.000000 17 C 2.705828 0.000000 18 H 2.099657 1.080524 0.000000 19 H 3.728870 1.080516 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522270 0.6207147 0.5530229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3218489652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485888241E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076140 -0.000075234 -0.000181480 2 6 0.000014457 0.000042634 -0.000002257 3 6 -0.000259754 0.000116531 0.000257894 4 6 -0.000436260 0.000082965 0.000312699 5 6 -0.000421560 -0.000062852 0.000201920 6 6 -0.000146994 -0.000117508 -0.000038072 7 1 0.000030548 -0.000004772 -0.000031067 8 1 0.000014913 0.000009677 -0.000005751 9 1 -0.000051186 -0.000013223 0.000027549 10 1 -0.000008104 -0.000018100 -0.000010571 11 8 -0.000044547 -0.000648587 -0.000175395 12 16 0.001315089 0.000072230 -0.000962134 13 8 0.001114312 0.000163720 -0.000587323 14 6 -0.000656635 0.000151919 0.000511216 15 1 -0.000070467 0.000005099 0.000056217 16 1 -0.000057604 0.000020394 0.000050445 17 6 -0.000351087 0.000226423 0.000484327 18 1 -0.000039548 0.000026282 0.000045624 19 1 -0.000021712 0.000022401 0.000046159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315089 RMS 0.000341010 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006701894 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.65443 # 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 -2.746966 -1.166192 -0.500103 2 6 0 -1.623670 -1.551556 0.136207 3 6 0 -0.709421 -0.583097 0.765020 4 6 0 -1.061291 0.855858 0.645649 5 6 0 -2.304524 1.189958 -0.068412 6 6 0 -3.097872 0.244370 -0.607723 7 1 0 -3.427801 -1.885899 -0.953176 8 1 0 -1.351667 -2.603155 0.224646 9 1 0 -2.549533 2.250167 -0.143207 10 1 0 -4.016015 0.493529 -1.136348 11 8 0 3.234147 -0.812275 -0.186354 12 16 0 2.124557 -0.139366 -0.742344 13 8 0 1.694951 1.205754 -0.772239 14 6 0 -0.285685 1.837644 1.137659 15 1 0 -0.519451 2.887833 1.031593 16 1 0 0.646293 1.668770 1.658328 17 6 0 0.395083 -1.012814 1.402063 18 1 0 1.073618 -0.366476 1.939909 19 1 0 0.663909 -2.055737 1.488648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871051 2.524171 1.486154 0.000000 5 C 2.435889 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439682 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959020 3.391969 8 H 2.130020 1.089802 2.187492 3.496618 3.921929 9 H 3.440620 3.922804 3.498324 2.186609 1.090719 10 H 2.184025 3.394861 3.963317 3.469465 2.134175 11 O 5.999784 4.924325 4.063172 4.682487 5.890647 12 S 4.984455 4.100651 3.240443 3.614778 4.673119 13 O 5.042897 4.409226 3.368109 3.119247 4.060963 14 C 4.214642 3.778861 2.485639 1.344449 2.439225 15 H 4.872683 4.661458 3.486331 2.138099 2.698014 16 H 4.920370 4.223752 2.776124 2.145271 3.452276 17 C 3.676171 2.442949 1.345515 2.486991 3.781849 18 H 4.603267 3.454435 2.146280 2.779757 4.227019 19 H 4.047282 2.704869 2.139706 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012479 0.000000 10 H 1.088353 2.457890 4.305869 2.494529 0.000000 11 O 6.433390 6.791336 4.940230 6.544568 7.427817 12 S 5.238238 5.824389 4.369149 5.283554 6.185662 13 O 4.891060 5.986121 4.978298 4.416121 5.766712 14 C 3.673320 5.301817 4.657318 2.633591 4.570899 15 H 4.040236 5.931806 5.612014 2.430639 4.760107 16 H 4.602464 6.004487 4.929162 3.714411 5.561341 17 C 4.221432 4.574262 2.639438 4.658935 5.307578 18 H 4.925941 5.562496 3.718450 4.930864 6.008938 19 H 4.882239 4.767960 2.441294 5.615155 5.940627 11 12 13 14 15 11 O 0.000000 12 S 1.411780 0.000000 13 O 2.604771 1.412375 0.000000 14 C 4.600467 3.640363 2.823103 0.000000 15 H 5.409593 4.393354 3.314630 1.081108 0.000000 16 H 4.031802 3.349305 2.687326 1.080831 1.799408 17 C 3.259382 2.890064 3.367386 2.942527 4.023515 18 H 3.063922 2.889729 3.195890 2.710988 3.735430 19 H 3.310280 3.283793 4.100242 4.022852 5.103736 16 17 18 19 16 H 0.000000 17 C 2.705489 0.000000 18 H 2.098601 1.080482 0.000000 19 H 3.728412 1.080487 1.795856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426488 0.6173652 0.5509073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9706997338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114120232585E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069523 -0.000070489 -0.000161171 2 6 0.000017106 0.000041079 -0.000002412 3 6 -0.000239593 0.000109714 0.000235854 4 6 -0.000406756 0.000077860 0.000288544 5 6 -0.000392466 -0.000060908 0.000182997 6 6 -0.000139310 -0.000111899 -0.000030616 7 1 0.000028300 -0.000004291 -0.000027509 8 1 0.000014417 0.000009593 -0.000005480 9 1 -0.000047516 -0.000012785 0.000024723 10 1 -0.000007873 -0.000017214 -0.000009091 11 8 -0.000060277 -0.000603186 -0.000165760 12 16 0.001222174 0.000063474 -0.000892338 13 8 0.001055916 0.000155567 -0.000532200 14 6 -0.000615395 0.000140368 0.000472209 15 1 -0.000065713 0.000004576 0.000051086 16 1 -0.000054842 0.000019075 0.000047546 17 6 -0.000321200 0.000213813 0.000439731 18 1 -0.000037273 0.000024356 0.000042615 19 1 -0.000019220 0.000021297 0.000041271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222174 RMS 0.000317362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007082559 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.92372 # 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 -2.745588 -1.167727 -0.503322 2 6 0 -1.623343 -1.550853 0.136100 3 6 0 -0.714081 -0.580830 0.769859 4 6 0 -1.069497 0.857470 0.651470 5 6 0 -2.312355 1.188944 -0.064664 6 6 0 -3.100936 0.241971 -0.608450 7 1 0 -3.422396 -1.888529 -0.960617 8 1 0 -1.348216 -2.601762 0.223180 9 1 0 -2.560975 2.248453 -0.137267 10 1 0 -4.018568 0.489264 -1.138864 11 8 0 3.233870 -0.821992 -0.188512 12 16 0 2.133502 -0.138659 -0.749305 13 8 0 1.711085 1.208231 -0.780263 14 6 0 -0.298192 1.840542 1.147348 15 1 0 -0.535324 2.890192 1.043884 16 1 0 0.633442 1.673207 1.669114 17 6 0 0.388593 -1.008477 1.411085 18 1 0 1.065228 -0.360309 1.949050 19 1 0 0.659555 -2.050769 1.498278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871280 2.524355 1.486285 0.000000 5 C 2.435982 2.832231 2.526462 1.472217 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959226 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921974 9 H 3.440692 3.922832 3.498391 2.186653 1.090707 10 H 2.184035 3.394806 3.963326 3.469567 2.134155 11 O 5.997712 4.922309 4.069760 4.695223 5.900832 12 S 4.992495 4.110003 3.257622 3.635058 4.690087 13 O 5.058044 4.423876 3.388959 3.147146 4.086628 14 C 4.214753 3.778917 2.485660 1.344336 2.439346 15 H 4.872968 4.661624 3.486407 2.138057 2.698326 16 H 4.920186 4.223479 2.775817 2.145000 3.452277 17 C 3.676058 2.442876 1.345340 2.486925 3.781747 18 H 4.603083 3.454359 2.145940 2.779163 4.226500 19 H 4.047365 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457863 4.305855 2.494498 0.000000 11 O 6.437245 6.785243 4.932807 6.558238 7.431043 12 S 5.250149 5.828782 4.374353 5.301982 6.196289 13 O 4.911082 5.997923 4.988213 4.443647 5.785709 14 C 3.673368 5.301900 4.657329 2.633783 4.570986 15 H 4.040501 5.932064 5.612122 2.431092 4.760444 16 H 4.602316 6.004271 4.928799 3.714596 5.561264 17 C 4.221250 4.574177 2.639352 4.658855 5.307403 18 H 4.925492 5.562409 3.718528 4.930284 6.008491 19 H 4.882238 4.768103 2.441436 5.615170 5.940632 11 12 13 14 15 11 O 0.000000 12 S 1.411468 0.000000 13 O 2.605926 1.411917 0.000000 14 C 4.620505 3.664378 2.855292 0.000000 15 H 5.431936 4.417250 3.347067 1.081065 0.000000 16 H 4.054505 3.373691 2.716056 1.080825 1.799439 17 C 3.269417 2.910082 3.385969 2.942472 4.023441 18 H 3.079827 2.910578 3.213503 2.710237 3.734548 19 H 3.313948 3.298532 4.113216 4.022777 5.103656 16 17 18 19 16 H 0.000000 17 C 2.705172 0.000000 18 H 2.097615 1.080446 0.000000 19 H 3.727984 1.080461 1.795946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332475 0.6140473 0.5487885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6233967026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115641482748E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063652 -0.000066062 -0.000143283 2 6 0.000018543 0.000039278 -0.000001546 3 6 -0.000221566 0.000102740 0.000216885 4 6 -0.000379055 0.000072733 0.000266660 5 6 -0.000364770 -0.000058952 0.000165568 6 6 -0.000131087 -0.000106301 -0.000025096 7 1 0.000026245 -0.000003840 -0.000024378 8 1 0.000013790 0.000009441 -0.000005065 9 1 -0.000044030 -0.000012318 0.000022138 10 1 -0.000007489 -0.000016324 -0.000007932 11 8 -0.000074868 -0.000560198 -0.000157211 12 16 0.001138134 0.000057525 -0.000830697 13 8 0.000999707 0.000147619 -0.000482063 14 6 -0.000576200 0.000129122 0.000436342 15 1 -0.000061232 0.000004050 0.000046477 16 1 -0.000052103 0.000017754 0.000044605 17 6 -0.000295279 0.000201065 0.000401540 18 1 -0.000035216 0.000022487 0.000039880 19 1 -0.000017175 0.000020183 0.000037175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138134 RMS 0.000295759 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536634 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.19300 # 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 -2.744234 -1.169275 -0.506400 2 6 0 -1.622973 -1.550139 0.136016 3 6 0 -0.718718 -0.578549 0.774648 4 6 0 -1.077719 0.859059 0.657237 5 6 0 -2.320162 1.187892 -0.061018 6 6 0 -3.104028 0.239526 -0.609120 7 1 0 -3.417047 -1.891180 -0.967786 8 1 0 -1.344685 -2.600337 0.221733 9 1 0 -2.572358 2.246683 -0.131549 10 1 0 -4.021168 0.484933 -1.141282 11 8 0 3.233356 -0.831743 -0.190676 12 16 0 2.142423 -0.137945 -0.756297 13 8 0 1.727456 1.210796 -0.788066 14 6 0 -0.310734 1.843425 1.156962 15 1 0 -0.551181 2.892514 1.055911 16 1 0 0.620415 1.677664 1.680082 17 6 0 0.382180 -1.004112 1.419965 18 1 0 1.056761 -0.354163 1.958301 19 1 0 0.655360 -2.045762 1.507630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871491 2.524521 1.486400 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959415 3.392060 8 H 2.129989 1.089820 2.187504 3.496906 3.922012 9 H 3.440759 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469660 2.134138 11 O 5.995430 4.920035 4.076131 4.707773 5.910778 12 S 5.000550 4.119310 3.274760 3.655326 4.707008 13 O 5.073469 4.438701 3.409927 3.175157 4.112461 14 C 4.214861 3.778966 2.485674 1.344235 2.439466 15 H 4.873236 4.661772 3.486468 2.138019 2.698622 16 H 4.920023 4.223227 2.775534 2.144757 3.452288 17 C 3.675952 2.442808 1.345181 2.486858 3.781645 18 H 4.602903 3.454281 2.145625 2.778611 4.226013 19 H 4.047441 2.705137 2.139641 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305195 5.012543 0.000000 10 H 1.088379 2.457840 4.305840 2.494469 0.000000 11 O 6.440896 6.778950 4.925085 6.571645 7.434071 12 S 5.262071 5.833204 4.379479 5.320331 6.206936 13 O 4.931392 6.010031 4.998248 4.471295 5.805026 14 C 3.673422 5.301982 4.657331 2.633974 4.571077 15 H 4.040755 5.932307 5.612211 2.431526 4.760769 16 H 4.602191 6.004078 4.928458 3.714780 5.561205 17 C 4.221074 4.574098 2.639272 4.658772 5.307232 18 H 4.925066 5.562316 3.718590 4.929744 6.008067 19 H 4.882229 4.768236 2.441570 5.615171 5.940628 11 12 13 14 15 11 O 0.000000 12 S 1.411175 0.000000 13 O 2.607024 1.411492 0.000000 14 C 4.640391 3.688410 2.887486 0.000000 15 H 5.454062 4.441090 3.379440 1.081024 0.000000 16 H 4.077294 3.398366 2.745043 1.080819 1.799468 17 C 3.279189 2.929986 3.404554 2.942409 4.023356 18 H 3.095763 2.931629 3.231325 2.709536 3.733725 19 H 3.317250 3.313078 4.126110 4.022696 5.103563 16 17 18 19 16 H 0.000000 17 C 2.704873 0.000000 18 H 2.096694 1.080416 0.000000 19 H 3.727581 1.080439 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240021 0.6107616 0.5466694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2799335555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117058645083E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058495 -0.000061946 -0.000127578 2 6 0.000018932 0.000037262 0.000000154 3 6 -0.000205497 0.000095625 0.000200676 4 6 -0.000353039 0.000067561 0.000246710 5 6 -0.000338504 -0.000057042 0.000149599 6 6 -0.000122463 -0.000100714 -0.000021175 7 1 0.000024389 -0.000003407 -0.000021635 8 1 0.000013058 0.000009220 -0.000004541 9 1 -0.000040735 -0.000011837 0.000019791 10 1 -0.000006980 -0.000015436 -0.000007037 11 8 -0.000088451 -0.000519408 -0.000149806 12 16 0.001062065 0.000053881 -0.000776141 13 8 0.000945526 0.000140014 -0.000435956 14 6 -0.000538660 0.000118265 0.000402878 15 1 -0.000056968 0.000003546 0.000042269 16 1 -0.000049362 0.000016444 0.000041624 17 6 -0.000272917 0.000188240 0.000368991 18 1 -0.000033362 0.000020672 0.000037409 19 1 -0.000015527 0.000019059 0.000033769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062065 RMS 0.000275948 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069201 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.46229 # 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 -2.742900 -1.170837 -0.509347 2 6 0 -1.622576 -1.549422 0.135975 3 6 0 -0.723345 -0.576269 0.779416 4 6 0 -1.085945 0.860616 0.662951 5 6 0 -2.327926 1.186800 -0.057476 6 6 0 -3.107125 0.237041 -0.609755 7 1 0 -3.411748 -1.893846 -0.974706 8 1 0 -1.341111 -2.598891 0.220347 9 1 0 -2.583658 2.244858 -0.126056 10 1 0 -4.023783 0.480548 -1.143644 11 8 0 3.232592 -0.841517 -0.192852 12 16 0 2.151330 -0.137205 -0.763340 13 8 0 1.744041 1.213451 -0.795635 14 6 0 -0.323283 1.846280 1.166481 15 1 0 -0.566984 2.894790 1.067660 16 1 0 0.607261 1.682119 1.691170 17 6 0 0.375811 -0.999742 1.428761 18 1 0 1.048204 -0.348060 1.967687 19 1 0 0.651271 -2.040740 1.516787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472977 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468562 1.346924 7 H 1.089339 2.133864 3.469938 3.959589 3.392103 8 H 2.129977 1.089828 2.187508 3.497027 3.922046 9 H 3.440820 3.922869 3.498486 2.186734 1.090683 10 H 2.184049 3.394701 3.963321 3.469745 2.134123 11 O 5.992923 4.917511 4.082291 4.720108 5.920453 12 S 5.008632 4.128618 3.291904 3.675582 4.723872 13 O 5.089148 4.453703 3.431017 3.203246 4.138418 14 C 4.214966 3.779007 2.485682 1.344146 2.439586 15 H 4.873488 4.661903 3.486515 2.137984 2.698903 16 H 4.919879 4.222992 2.775270 2.144539 3.452307 17 C 3.675853 2.442744 1.345036 2.486790 3.781542 18 H 4.602730 3.454202 2.145333 2.778097 4.225558 19 H 4.047510 2.705257 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 6.444308 6.772441 4.917099 6.584751 7.436857 12 S 5.273992 5.837662 4.384596 5.338583 6.217577 13 O 4.951942 6.022419 5.008426 4.499013 5.824607 14 C 3.673478 5.302060 4.657326 2.634163 4.571171 15 H 4.040999 5.932536 5.612285 2.431943 4.761081 16 H 4.602083 6.003903 4.928135 3.714963 5.561161 17 C 4.220903 4.574022 2.639197 4.658685 5.307066 18 H 4.924664 5.562222 3.718637 4.929240 6.007664 19 H 4.882213 4.768358 2.441695 5.615162 5.940615 11 12 13 14 15 11 O 0.000000 12 S 1.410901 0.000000 13 O 2.608070 1.411099 0.000000 14 C 4.660074 3.712430 2.919623 0.000000 15 H 5.475917 4.464839 3.411686 1.080986 0.000000 16 H 4.100079 3.423260 2.774187 1.080814 1.799496 17 C 3.288747 2.949872 3.423187 2.942339 4.023262 18 H 3.111749 2.952941 3.249377 2.708881 3.732956 19 H 3.320274 3.327552 4.138985 4.022610 5.103461 16 17 18 19 16 H 0.000000 17 C 2.704589 0.000000 18 H 2.095834 1.080390 0.000000 19 H 3.727200 1.080418 1.796116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148916 0.6075083 0.5445526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9402758332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118379617305E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053977 -0.000058126 -0.000113804 2 6 0.000018459 0.000035058 0.000002470 3 6 -0.000191193 0.000088383 0.000186880 4 6 -0.000328581 0.000062349 0.000228389 5 6 -0.000313656 -0.000055204 0.000134988 6 6 -0.000113618 -0.000095174 -0.000018497 7 1 0.000022718 -0.000002989 -0.000019232 8 1 0.000012250 0.000008934 -0.000003933 9 1 -0.000037630 -0.000011356 0.000017670 10 1 -0.000006382 -0.000014553 -0.000006350 11 8 -0.000101099 -0.000480664 -0.000143559 12 16 0.000993132 0.000052136 -0.000727718 13 8 0.000893326 0.000132852 -0.000393152 14 6 -0.000502513 0.000107872 0.000371284 15 1 -0.000052881 0.000003080 0.000038371 16 1 -0.000046604 0.000015164 0.000038621 17 6 -0.000253770 0.000175403 0.000341396 18 1 -0.000031713 0.000018913 0.000035214 19 1 -0.000014225 0.000017920 0.000030962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993132 RMS 0.000257725 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692949 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.73158 # 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 -2.741582 -1.172412 -0.512174 2 6 0 -1.622171 -1.548711 0.135998 3 6 0 -0.727975 -0.574005 0.784190 4 6 0 -1.094164 0.862133 0.668615 5 6 0 -2.335634 1.185669 -0.054041 6 6 0 -3.110208 0.234521 -0.610377 7 1 0 -3.406495 -1.896522 -0.981403 8 1 0 -1.337528 -2.597435 0.219059 9 1 0 -2.594854 2.242983 -0.120784 10 1 0 -4.026381 0.476122 -1.145986 11 8 0 3.231566 -0.851303 -0.195049 12 16 0 2.160233 -0.136418 -0.770461 13 8 0 1.760815 1.216200 -0.802948 14 6 0 -0.335804 1.849092 1.175880 15 1 0 -0.582689 2.897011 1.079104 16 1 0 0.594034 1.686549 1.702310 17 6 0 0.369450 -0.995391 1.437529 18 1 0 1.039533 -0.342022 1.977247 19 1 0 0.647230 -2.035730 1.525836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871867 2.524805 1.486589 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959748 3.392144 8 H 2.129967 1.089836 2.187509 3.497133 3.922075 9 H 3.440877 3.922880 3.498519 2.186771 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.990174 4.914747 4.088248 4.732201 5.929827 12 S 5.016750 4.137972 3.309104 3.695828 4.740674 13 O 5.105056 4.468887 3.452234 3.231373 4.164455 14 C 4.215066 3.779042 2.485683 1.344067 2.439703 15 H 4.873724 4.662018 3.486551 2.137951 2.699171 16 H 4.919749 4.222772 2.775024 2.144341 3.452333 17 C 3.675759 2.442683 1.344902 2.486723 3.781439 18 H 4.602564 3.454123 2.145061 2.777620 4.225129 19 H 4.047573 2.705368 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183298 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 6.447450 6.765699 4.908879 6.597522 7.439364 12 S 5.285903 5.842167 4.389771 5.356723 6.228195 13 O 4.972690 6.035062 5.018770 4.526752 5.844402 14 C 3.673536 5.302134 4.657313 2.634348 4.571264 15 H 4.041231 5.932749 5.612343 2.432342 4.761380 16 H 4.601990 6.003744 4.927828 3.715144 5.561129 17 C 4.220737 4.573951 2.639127 4.658595 5.306904 18 H 4.924282 5.562126 3.718674 4.928768 6.007281 19 H 4.882190 4.768470 2.441812 5.615144 5.940594 11 12 13 14 15 11 O 0.000000 12 S 1.410643 0.000000 13 O 2.609065 1.410733 0.000000 14 C 4.679500 3.736401 2.951631 0.000000 15 H 5.497442 4.488452 3.443727 1.080949 0.000000 16 H 4.122771 3.448301 2.803377 1.080809 1.799523 17 C 3.298148 2.969841 3.441914 2.942266 4.023162 18 H 3.127819 2.974582 3.267689 2.708270 3.732238 19 H 3.323117 3.342086 4.151910 4.022520 5.103352 16 17 18 19 16 H 0.000000 17 C 2.704320 0.000000 18 H 2.095032 1.080369 0.000000 19 H 3.726839 1.080400 1.796196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058953 0.6042875 0.5424403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6043665551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000487 0.000124 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611454826E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050008 -0.000054598 -0.000101724 2 6 0.000017305 0.000032690 0.000005214 3 6 -0.000178452 0.000081057 0.000175154 4 6 -0.000305583 0.000057094 0.000211438 5 6 -0.000290215 -0.000053458 0.000121650 6 6 -0.000104732 -0.000089723 -0.000016761 7 1 0.000021217 -0.000002582 -0.000017119 8 1 0.000011394 0.000008593 -0.000003273 9 1 -0.000034707 -0.000010881 0.000015760 10 1 -0.000005728 -0.000013680 -0.000005821 11 8 -0.000112904 -0.000443868 -0.000138475 12 16 0.000930683 0.000051961 -0.000684560 13 8 0.000843119 0.000126191 -0.000353139 14 6 -0.000467588 0.000098012 0.000341186 15 1 -0.000048954 0.000002665 0.000034730 16 1 -0.000043824 0.000013929 0.000035613 17 6 -0.000237550 0.000162622 0.000318170 18 1 -0.000030253 0.000017212 0.000033279 19 1 -0.000013234 0.000016764 0.000028679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930683 RMS 0.000240938 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415909 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.00087 # 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 -2.740277 -1.174000 -0.514893 2 6 0 -1.621774 -1.548015 0.136104 3 6 0 -0.732623 -0.571773 0.788997 4 6 0 -1.102363 0.863600 0.674226 5 6 0 -2.343269 1.184496 -0.050713 6 6 0 -3.113260 0.231969 -0.611000 7 1 0 -3.401279 -1.899202 -0.987902 8 1 0 -1.333969 -2.595984 0.217901 9 1 0 -2.605925 2.241057 -0.115730 10 1 0 -4.028935 0.471665 -1.148337 11 8 0 3.230264 -0.861091 -0.197282 12 16 0 2.169145 -0.135564 -0.777682 13 8 0 1.777759 1.219050 -0.809982 14 6 0 -0.348261 1.851850 1.185123 15 1 0 -0.598248 2.899167 1.090205 16 1 0 0.580793 1.690934 1.713426 17 6 0 0.363056 -0.991085 1.446334 18 1 0 1.030719 -0.336075 1.987025 19 1 0 0.643173 -2.030760 1.534869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872034 2.524925 1.486666 0.000000 5 C 2.436305 2.832326 2.526613 1.472535 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959894 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440930 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394601 3.963293 3.469895 2.134098 11 O 5.987166 4.911750 4.094011 4.744022 5.938870 12 S 5.024921 4.147419 3.326412 3.716063 4.757407 13 O 5.121173 4.484256 3.473586 3.259497 4.190532 14 C 4.215159 3.779069 2.485679 1.343996 2.439818 15 H 4.873943 4.662118 3.486576 2.137921 2.699424 16 H 4.919630 4.222562 2.774793 2.144163 3.452362 17 C 3.675669 2.442626 1.344778 2.486657 3.781336 18 H 4.602404 3.454045 2.144808 2.777175 4.224726 19 H 4.047629 2.705471 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 6.450290 6.758707 4.900455 6.609923 7.441553 12 S 5.297798 5.846728 4.395072 5.374737 6.238774 13 O 4.993595 6.047941 5.029302 4.554467 5.864363 14 C 3.673594 5.302203 4.657292 2.634530 4.571357 15 H 4.041452 5.932947 5.612387 2.432726 4.761665 16 H 4.601909 6.003595 4.927532 3.715322 5.561105 17 C 4.220576 4.573883 2.639061 4.658502 5.306745 18 H 4.923919 5.562029 3.718701 4.928323 6.006916 19 H 4.882161 4.768572 2.441921 5.615117 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410400 0.000000 13 O 2.610011 1.410392 0.000000 14 C 4.698610 3.760286 2.983427 0.000000 15 H 5.518574 4.511879 3.475472 1.080914 0.000000 16 H 4.145278 3.473409 2.832488 1.080805 1.799547 17 C 3.307454 2.990003 3.460786 2.942191 4.023058 18 H 3.144015 2.996634 3.286293 2.707702 3.731569 19 H 3.325885 3.356821 4.164958 4.022428 5.103238 16 17 18 19 16 H 0.000000 17 C 2.704066 0.000000 18 H 2.094291 1.080352 0.000000 19 H 3.726497 1.080383 1.796273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969939 0.6010994 0.5403346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2721385906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120760609440E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046493 -0.000051355 -0.000091102 2 6 0.000015634 0.000030199 0.000008202 3 6 -0.000167088 0.000073673 0.000165205 4 6 -0.000283956 0.000051822 0.000195625 5 6 -0.000268159 -0.000051813 0.000109478 6 6 -0.000095989 -0.000084418 -0.000015678 7 1 0.000019868 -0.000002189 -0.000015260 8 1 0.000010516 0.000008203 -0.000002596 9 1 -0.000031966 -0.000010417 0.000014040 10 1 -0.000005047 -0.000012827 -0.000005406 11 8 -0.000123954 -0.000408937 -0.000134538 12 16 0.000874160 0.000053035 -0.000645905 13 8 0.000794997 0.000120078 -0.000315587 14 6 -0.000433807 0.000088742 0.000312366 15 1 -0.000045171 0.000002312 0.000031296 16 1 -0.000041033 0.000012751 0.000032637 17 6 -0.000223992 0.000149977 0.000298774 18 1 -0.000028988 0.000015570 0.000031596 19 1 -0.000012516 0.000015594 0.000026853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874160 RMS 0.000225469 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251127 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.27015 # 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 -2.738984 -1.175603 -0.517511 2 6 0 -1.621402 -1.547345 0.136311 3 6 0 -0.737305 -0.569589 0.793864 4 6 0 -1.110528 0.865006 0.679780 5 6 0 -2.350819 1.183281 -0.047493 6 6 0 -3.116266 0.229390 -0.611640 7 1 0 -3.396097 -1.901884 -0.994228 8 1 0 -1.330464 -2.594550 0.216901 9 1 0 -2.616853 2.239082 -0.110891 10 1 0 -4.031422 0.467187 -1.150722 11 8 0 3.228671 -0.870871 -0.199563 12 16 0 2.178076 -0.134621 -0.785025 13 8 0 1.794850 1.222007 -0.816707 14 6 0 -0.360611 1.854543 1.194171 15 1 0 -0.613602 2.901252 1.100914 16 1 0 0.567598 1.695256 1.724439 17 6 0 0.356585 -0.986851 1.455240 18 1 0 1.021728 -0.330246 1.997072 19 1 0 0.639034 -2.025862 1.543982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472599 0.000000 6 C 1.457810 2.439434 2.876329 2.468757 1.346877 7 H 1.089284 2.133860 3.470081 3.960026 3.392220 8 H 2.129953 1.089852 2.187508 3.497307 3.922122 9 H 3.440979 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469960 2.134088 11 O 5.983883 4.908527 4.099589 4.755541 5.947552 12 S 5.033159 4.157004 3.343880 3.736285 4.774067 13 O 5.137480 4.499814 3.495077 3.287574 4.216605 14 C 4.215246 3.779087 2.485671 1.343933 2.439929 15 H 4.874146 4.662203 3.486592 2.137893 2.699664 16 H 4.919518 4.222361 2.774574 2.144000 3.452394 17 C 3.675584 2.442572 1.344664 2.486591 3.781232 18 H 4.602251 3.453968 2.144572 2.776761 4.224345 19 H 4.047678 2.705566 2.139559 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 6.452799 6.751446 4.891853 6.621920 7.443390 12 S 5.309673 5.851358 4.400564 5.392613 6.249302 13 O 5.014619 6.061034 5.040044 4.582111 5.884451 14 C 3.673651 5.302264 4.657263 2.634709 4.571448 15 H 4.041660 5.933128 5.612416 2.433096 4.761936 16 H 4.601835 6.003452 4.927245 3.715497 5.561087 17 C 4.220419 4.573817 2.638999 4.658406 5.306588 18 H 4.923573 5.561933 3.718722 4.927903 6.006566 19 H 4.882125 4.768665 2.442022 5.615083 5.940529 11 12 13 14 15 11 O 0.000000 12 S 1.410170 0.000000 13 O 2.610910 1.410074 0.000000 14 C 4.717342 3.784035 3.014919 0.000000 15 H 5.539244 4.535059 3.506818 1.080880 0.000000 16 H 4.167505 3.498499 2.861386 1.080800 1.799568 17 C 3.316731 3.010467 3.479857 2.942116 4.022954 18 H 3.160392 3.019184 3.305232 2.707178 3.730950 19 H 3.328689 3.371900 4.178207 4.022337 5.103122 16 17 18 19 16 H 0.000000 17 C 2.703829 0.000000 18 H 2.093614 1.080337 0.000000 19 H 3.726175 1.080368 1.796346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881692 0.5979441 0.5382373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9435260611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121833127867E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043351 -0.000048396 -0.000081738 2 6 0.000013598 0.000027611 0.000011284 3 6 -0.000156929 0.000066274 0.000156782 4 6 -0.000263647 0.000046560 0.000180802 5 6 -0.000247468 -0.000050266 0.000098389 6 6 -0.000087536 -0.000079314 -0.000015040 7 1 0.000018655 -0.000001812 -0.000013620 8 1 0.000009634 0.000007775 -0.000001925 9 1 -0.000029402 -0.000009963 0.000012495 10 1 -0.000004370 -0.000011999 -0.000005068 11 8 -0.000134319 -0.000375828 -0.000131716 12 16 0.000823081 0.000055102 -0.000611077 13 8 0.000749094 0.000114527 -0.000280322 14 6 -0.000401159 0.000080102 0.000284701 15 1 -0.000041531 0.000002028 0.000028048 16 1 -0.000038243 0.000011639 0.000029721 17 6 -0.000212857 0.000137560 0.000282713 18 1 -0.000027912 0.000013987 0.000030149 19 1 -0.000012040 0.000014411 0.000025422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823081 RMS 0.000211237 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207100 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.53944 # 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 -2.737700 -1.177222 -0.520037 2 6 0 -1.621069 -1.546711 0.136631 3 6 0 -0.742033 -0.567471 0.798816 4 6 0 -1.118643 0.866343 0.685271 5 6 0 -2.358269 1.182022 -0.044383 6 6 0 -3.119214 0.226787 -0.612305 7 1 0 -3.390944 -1.904563 -1.000401 8 1 0 -1.327040 -2.593148 0.216082 9 1 0 -2.627618 2.237060 -0.106264 10 1 0 -4.033826 0.462698 -1.153155 11 8 0 3.226773 -0.880635 -0.201910 12 16 0 2.187040 -0.133568 -0.792509 13 8 0 1.812068 1.225082 -0.823092 14 6 0 -0.372808 1.857158 1.202979 15 1 0 -0.628691 2.903260 1.111175 16 1 0 0.554515 1.699497 1.735268 17 6 0 0.349991 -0.982716 1.464314 18 1 0 1.012519 -0.324565 2.007447 19 1 0 0.634742 -2.021066 1.553268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473128 0.000000 4 C 2.872328 2.525127 1.486792 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089266 2.133860 3.470119 3.960146 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922890 3.498570 2.186869 1.090634 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.980310 4.905083 4.104991 4.766725 5.955844 12 S 5.041480 4.166770 3.361556 3.756487 4.790647 13 O 5.153959 4.515566 3.516712 3.315557 4.242635 14 C 4.215324 3.779098 2.485659 1.343877 2.440036 15 H 4.874331 4.662273 3.486600 2.137867 2.699892 16 H 4.919410 4.222164 2.774368 2.143851 3.452427 17 C 3.675503 2.442521 1.344557 2.486527 3.781128 18 H 4.602103 3.453894 2.144353 2.776376 4.223982 19 H 4.047720 2.705653 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130479 4.305251 5.012616 0.000000 10 H 1.088434 2.457754 4.305775 2.494346 0.000000 11 O 6.454949 6.743901 4.883097 6.633481 7.444845 12 S 5.321527 5.856069 4.406308 5.410336 6.259774 13 O 5.035728 6.074327 5.051016 4.609637 5.904629 14 C 3.673705 5.302317 4.657226 2.634883 4.571535 15 H 4.041855 5.933291 5.612431 2.433452 4.762192 16 H 4.601767 6.003314 4.926964 3.715667 5.561072 17 C 4.220264 4.573753 2.638941 4.658308 5.306432 18 H 4.923242 5.561837 3.718736 4.927504 6.006229 19 H 4.882083 4.768747 2.442117 5.615040 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.409952 0.000000 13 O 2.611763 1.409776 0.000000 14 C 4.735633 3.807596 3.046008 0.000000 15 H 5.559376 4.557925 3.537651 1.080848 0.000000 16 H 4.189356 3.523482 2.889933 1.080795 1.799587 17 C 3.326048 3.031345 3.499181 2.942044 4.022852 18 H 3.177010 3.042324 3.324551 2.706699 3.730379 19 H 3.331645 3.387470 4.191737 4.022249 5.103008 16 17 18 19 16 H 0.000000 17 C 2.703611 0.000000 18 H 2.093006 1.080325 0.000000 19 H 3.725875 1.080354 1.796416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794057 0.5948219 0.5361501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6184788935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834800060E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040520 -0.000045726 -0.000073452 2 6 0.000011310 0.000024958 0.000014330 3 6 -0.000147807 0.000058916 0.000149680 4 6 -0.000244596 0.000041349 0.000166838 5 6 -0.000228135 -0.000048818 0.000088309 6 6 -0.000079496 -0.000074454 -0.000014675 7 1 0.000017562 -0.000001453 -0.000012172 8 1 0.000008771 0.000007320 -0.000001282 9 1 -0.000027013 -0.000009521 0.000011113 10 1 -0.000003721 -0.000011207 -0.000004776 11 8 -0.000144068 -0.000344501 -0.000129952 12 16 0.000777019 0.000057925 -0.000579485 13 8 0.000705569 0.000109525 -0.000247289 14 6 -0.000369695 0.000072119 0.000258176 15 1 -0.000038037 0.000001813 0.000024973 16 1 -0.000035476 0.000010601 0.000026898 17 6 -0.000203920 0.000125459 0.000269527 18 1 -0.000027016 0.000012468 0.000028908 19 1 -0.000011772 0.000013227 0.000024330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777019 RMS 0.000198180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297801 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80872 # 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 -2.736427 -1.178858 -0.522477 2 6 0 -1.620790 -1.546125 0.137078 3 6 0 -0.746824 -0.565435 0.803876 4 6 0 -1.126690 0.867601 0.690687 5 6 0 -2.365605 1.180716 -0.041384 6 6 0 -3.122092 0.224161 -0.613003 7 1 0 -3.385819 -1.907235 -1.006439 8 1 0 -1.323723 -2.591792 0.215462 9 1 0 -2.638200 2.234990 -0.101845 10 1 0 -4.036132 0.458207 -1.155644 11 8 0 3.224557 -0.890373 -0.204340 12 16 0 2.196044 -0.132381 -0.800152 13 8 0 1.829392 1.228285 -0.829108 14 6 0 -0.384806 1.859687 1.211496 15 1 0 -0.643448 2.905184 1.120925 16 1 0 0.541608 1.703641 1.745831 17 6 0 0.343230 -0.978710 1.473618 18 1 0 1.003052 -0.319061 2.018209 19 1 0 0.630226 -2.016406 1.562822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525211 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470153 3.960254 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922156 9 H 3.441066 3.922886 3.498573 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 O 5.976434 4.901425 4.110225 4.777541 5.963713 12 S 5.049900 4.176757 3.379484 3.776655 4.807140 13 O 5.170595 4.531514 3.538496 3.343394 4.268579 14 C 4.215393 3.779099 2.485644 1.343827 2.440139 15 H 4.874498 4.662329 3.486603 2.137843 2.700107 16 H 4.919302 4.221970 2.774174 2.143714 3.452460 17 C 3.675423 2.442473 1.344458 2.486465 3.781023 18 H 4.601959 3.453822 2.144147 2.776019 4.223636 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305762 2.494326 0.000000 11 O 6.456713 6.736055 4.874209 6.644570 7.445889 12 S 5.333359 5.860875 4.412362 5.427890 6.270183 13 O 5.056891 6.087803 5.062237 4.636996 5.924864 14 C 3.673755 5.302360 4.657179 2.635052 4.571617 15 H 4.042037 5.933435 5.612431 2.433795 4.762433 16 H 4.601701 6.003174 4.926686 3.715833 5.561058 17 C 4.220111 4.573691 2.638887 4.658204 5.306275 18 H 4.922923 5.561742 3.718747 4.927120 6.005902 19 H 4.882033 4.768820 2.442206 5.614988 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409745 0.000000 13 O 2.612572 1.409498 0.000000 14 C 4.753411 3.830907 3.076589 0.000000 15 H 5.578893 4.580400 3.567850 1.080816 0.000000 16 H 4.210735 3.548262 2.917988 1.080790 1.799603 17 C 3.335475 3.052740 3.518813 2.941979 4.022755 18 H 3.193933 3.066144 3.344298 2.706267 3.729858 19 H 3.334871 3.403672 4.205632 4.022165 5.102898 16 17 18 19 16 H 0.000000 17 C 2.703416 0.000000 18 H 2.092473 1.080315 0.000000 19 H 3.725600 1.080341 1.796483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706901 0.5917337 0.5340748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2969790960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123771251689E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037941 -0.000043332 -0.000066099 2 6 0.000008907 0.000022290 0.000017255 3 6 -0.000139604 0.000051641 0.000143701 4 6 -0.000226792 0.000036204 0.000153716 5 6 -0.000210126 -0.000047461 0.000079147 6 6 -0.000071977 -0.000069885 -0.000014442 7 1 0.000016574 -0.000001116 -0.000010890 8 1 0.000007935 0.000006850 -0.000000672 9 1 -0.000024789 -0.000009087 0.000009873 10 1 -0.000003108 -0.000010454 -0.000004523 11 8 -0.000153228 -0.000314949 -0.000129196 12 16 0.000735501 0.000061316 -0.000550588 13 8 0.000664615 0.000105031 -0.000216495 14 6 -0.000339481 0.000064810 0.000232811 15 1 -0.000034697 0.000001663 0.000022065 16 1 -0.000032756 0.000009640 0.000024197 17 6 -0.000196934 0.000113779 0.000258767 18 1 -0.000026296 0.000011015 0.000027849 19 1 -0.000011685 0.000012046 0.000023523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735501 RMS 0.000186245 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 63 Maximum DWI gradient std dev = 0.013522032 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.07800 # 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 -2.735164 -1.180513 -0.524835 2 6 0 -1.620578 -1.545598 0.137660 3 6 0 -0.751688 -0.563499 0.809062 4 6 0 -1.134649 0.868769 0.696016 5 6 0 -2.372811 1.179362 -0.038499 6 6 0 -3.124891 0.221516 -0.613736 7 1 0 -3.380722 -1.909898 -1.012357 8 1 0 -1.320536 -2.590496 0.215053 9 1 0 -2.648577 2.232874 -0.097634 10 1 0 -4.038331 0.453724 -1.158192 11 8 0 3.222009 -0.900073 -0.206873 12 16 0 2.205097 -0.131041 -0.807962 13 8 0 1.846801 1.231626 -0.834725 14 6 0 -0.396551 1.862119 1.219671 15 1 0 -0.657803 2.907021 1.130099 16 1 0 0.528946 1.707674 1.756046 17 6 0 0.336256 -0.974860 1.483213 18 1 0 0.993283 -0.313768 2.029413 19 1 0 0.625417 -2.011915 1.572731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872575 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960350 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 O 5.972241 4.897556 4.115298 4.787951 5.971132 12 S 5.058432 4.186999 3.397699 3.796771 4.823533 13 O 5.187375 4.547661 3.560429 3.371035 4.294396 14 C 4.215451 3.779090 2.485628 1.343781 2.440237 15 H 4.874646 4.662369 3.486601 2.137821 2.700311 16 H 4.919193 4.221777 2.773991 2.143589 3.452492 17 C 3.675346 2.442427 1.344365 2.486404 3.780916 18 H 4.601820 3.453752 2.143956 2.775686 4.223303 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 6.458068 6.727898 4.865210 6.655153 7.446497 12 S 5.345165 5.865789 4.418774 5.445255 6.280526 13 O 5.078079 6.101453 5.073724 4.664142 5.945128 14 C 3.673800 5.302390 4.657122 2.635218 4.571693 15 H 4.042205 5.933558 5.612416 2.434128 4.762658 16 H 4.601637 6.003031 4.926409 3.715995 5.561043 17 C 4.219958 4.573629 2.638838 4.658096 5.306117 18 H 4.922614 5.561646 3.718756 4.926749 6.005581 19 H 4.881974 4.768882 2.442290 5.614925 5.940359 11 12 13 14 15 11 O 0.000000 12 S 1.409549 0.000000 13 O 2.613337 1.409238 0.000000 14 C 4.770608 3.853901 3.106556 0.000000 15 H 5.597714 4.602401 3.597294 1.080785 0.000000 16 H 4.231546 3.572742 2.945413 1.080785 1.799616 17 C 3.345079 3.074748 3.538808 2.941923 4.022666 18 H 3.211223 3.090725 3.364524 2.705883 3.729388 19 H 3.338484 3.420640 4.219974 4.022090 5.102794 16 17 18 19 16 H 0.000000 17 C 2.703249 0.000000 18 H 2.092024 1.080306 0.000000 19 H 3.725352 1.080329 1.796548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620127 0.5886807 0.5320134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9790497542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647978627E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035586 -0.000041216 -0.000059558 2 6 0.000006444 0.000019626 0.000020012 3 6 -0.000132136 0.000044528 0.000138693 4 6 -0.000210184 0.000031200 0.000141349 5 6 -0.000193440 -0.000046184 0.000070889 6 6 -0.000065013 -0.000065640 -0.000014292 7 1 0.000015683 -0.000000807 -0.000009751 8 1 0.000007141 0.000006369 -0.000000114 9 1 -0.000022738 -0.000008667 0.000008771 10 1 -0.000002552 -0.000009747 -0.000004288 11 8 -0.000161850 -0.000287140 -0.000129331 12 16 0.000698142 0.000065096 -0.000523923 13 8 0.000626337 0.000100964 -0.000187996 14 6 -0.000310640 0.000058154 0.000208697 15 1 -0.000031520 0.000001571 0.000019325 16 1 -0.000030101 0.000008758 0.000021633 17 6 -0.000191673 0.000102616 0.000250006 18 1 -0.000025738 0.000009634 0.000026938 19 1 -0.000011746 0.000010887 0.000022940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698142 RMS 0.000175385 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889156 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.34727 # 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 -2.733916 -1.182190 -0.527114 2 6 0 -1.620444 -1.545140 0.138385 3 6 0 -0.756636 -0.561680 0.814389 4 6 0 -1.142500 0.869840 0.701245 5 6 0 -2.379873 1.177959 -0.035730 6 6 0 -3.127606 0.218854 -0.614506 7 1 0 -3.375656 -1.912549 -1.018164 8 1 0 -1.317497 -2.589274 0.214864 9 1 0 -2.658729 2.230712 -0.093629 10 1 0 -4.040417 0.449255 -1.160796 11 8 0 3.219117 -0.909723 -0.209527 12 16 0 2.214201 -0.129527 -0.815942 13 8 0 1.864276 1.235114 -0.839919 14 6 0 -0.407992 1.864445 1.227454 15 1 0 -0.671686 2.908766 1.138630 16 1 0 0.516595 1.711580 1.765836 17 6 0 0.329029 -0.971195 1.493149 18 1 0 0.983174 -0.308715 2.041111 19 1 0 0.620249 -2.007627 1.583073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872681 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468933 1.346836 7 H 1.089213 2.133861 3.470211 3.960434 3.392345 8 H 2.129944 1.089882 2.187495 3.497522 3.922179 9 H 3.441143 3.922872 3.498558 2.186950 1.090597 10 H 2.184057 3.394369 3.963150 3.470160 2.134054 11 O 5.967722 4.893481 4.120213 4.797922 5.978070 12 S 5.067088 4.197524 3.416227 3.816809 4.839811 13 O 5.204284 4.564007 3.582510 3.398427 4.320045 14 C 4.215497 3.779071 2.485610 1.343740 2.440330 15 H 4.874774 4.662393 3.486595 2.137801 2.700504 16 H 4.919079 4.221582 2.773820 2.143473 3.452524 17 C 3.675270 2.442385 1.344279 2.486346 3.780805 18 H 4.601684 3.453685 2.143776 2.775378 4.222980 19 H 4.047797 2.705869 2.139498 3.487796 4.665750 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 6.458993 6.719419 4.856117 6.665196 7.446648 12 S 5.356944 5.870823 4.425586 5.462409 6.290799 13 O 5.099262 6.115262 5.085488 4.691028 5.965394 14 C 3.673838 5.302406 4.657054 2.635380 4.571762 15 H 4.042358 5.933658 5.612385 2.434453 4.762867 16 H 4.601571 6.002881 4.926130 3.716153 5.561024 17 C 4.219805 4.573569 2.638795 4.657980 5.305955 18 H 4.922311 5.561551 3.718765 4.926385 6.005264 19 H 4.881904 4.768934 2.442370 5.614851 5.940277 11 12 13 14 15 11 O 0.000000 12 S 1.409362 0.000000 13 O 2.614060 1.408995 0.000000 14 C 4.787154 3.876504 3.135807 0.000000 15 H 5.615758 4.623843 3.625861 1.080755 0.000000 16 H 4.251695 3.596821 2.972073 1.080779 1.799626 17 C 3.354921 3.097448 3.559211 2.941878 4.022588 18 H 3.228936 3.116134 3.385274 2.705551 3.728971 19 H 3.342593 3.438491 4.234839 4.022025 5.102700 16 17 18 19 16 H 0.000000 17 C 2.703113 0.000000 18 H 2.091666 1.080300 0.000000 19 H 3.725137 1.080318 1.796612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533677 0.5856649 0.5299681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6647759265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470324502E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033428 -0.000039358 -0.000053715 2 6 0.000004019 0.000017009 0.000022550 3 6 -0.000125299 0.000037628 0.000134506 4 6 -0.000194752 0.000026359 0.000129782 5 6 -0.000178021 -0.000044981 0.000063425 6 6 -0.000058662 -0.000061743 -0.000014129 7 1 0.000014876 -0.000000525 -0.000008741 8 1 0.000006396 0.000005890 0.000000391 9 1 -0.000020845 -0.000008256 0.000007788 10 1 -0.000002055 -0.000009089 -0.000004067 11 8 -0.000169903 -0.000261066 -0.000130265 12 16 0.000664381 0.000069077 -0.000499022 13 8 0.000590873 0.000097277 -0.000161838 14 6 -0.000283269 0.000052138 0.000185884 15 1 -0.000028519 0.000001519 0.000016758 16 1 -0.000027538 0.000007955 0.000019231 17 6 -0.000187866 0.000092070 0.000242784 18 1 -0.000025323 0.000008329 0.000026145 19 1 -0.000011923 0.000009765 0.000022534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664381 RMS 0.000165535 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394257 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61654 # 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 -2.732683 -1.183889 -0.529315 2 6 0 -1.620398 -1.544760 0.139256 3 6 0 -0.761675 -0.559993 0.819868 4 6 0 -1.150222 0.870805 0.706358 5 6 0 -2.386777 1.176506 -0.033078 6 6 0 -3.130230 0.216177 -0.615311 7 1 0 -3.370623 -1.915186 -1.023869 8 1 0 -1.314624 -2.588139 0.214901 9 1 0 -2.668637 2.228507 -0.089827 10 1 0 -4.042385 0.444808 -1.163448 11 8 0 3.215872 -0.919310 -0.212322 12 16 0 2.223355 -0.127823 -0.824089 13 8 0 1.881797 1.238756 -0.844672 14 6 0 -0.419079 1.866657 1.234795 15 1 0 -0.685029 2.910418 1.146460 16 1 0 0.504617 1.715348 1.775129 17 6 0 0.321516 -0.967739 1.503468 18 1 0 0.972693 -0.303930 2.053343 19 1 0 0.614667 -2.003571 1.593912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 1.089195 2.133862 3.470235 3.960507 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186974 1.090584 10 H 2.184055 3.394325 3.963109 3.470196 2.134047 11 O 5.962868 4.889203 4.124973 4.807417 5.984501 12 S 5.075872 4.208346 3.435079 3.836736 4.855954 13 O 5.221311 4.580551 3.604738 3.425524 4.345490 14 C 4.215529 3.779040 2.485592 1.343703 2.440419 15 H 4.874880 4.662401 3.486586 2.137783 2.700686 16 H 4.918959 4.221383 2.773661 2.143366 3.452553 17 C 3.675195 2.442346 1.344198 2.486291 3.780689 18 H 4.601550 3.453622 2.143609 2.775092 4.222663 19 H 4.047805 2.705927 2.139480 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 6.459469 6.710611 4.846948 6.674669 7.446325 12 S 5.368686 5.875983 4.432826 5.479327 6.300998 13 O 5.120418 6.129223 5.097541 4.717610 5.985642 14 C 3.673869 5.302406 4.656973 2.635540 4.571824 15 H 4.042496 5.933733 5.612336 2.434771 4.763061 16 H 4.601503 6.002721 4.925845 3.716307 5.561002 17 C 4.219648 4.573509 2.638760 4.657854 5.305786 18 H 4.922012 5.561454 3.718776 4.926023 6.004945 19 H 4.881823 4.768975 2.442448 5.614762 5.940179 11 12 13 14 15 11 O 0.000000 12 S 1.409185 0.000000 13 O 2.614742 1.408767 0.000000 14 C 4.802982 3.898643 3.164249 0.000000 15 H 5.632950 4.644638 3.653443 1.080725 0.000000 16 H 4.271099 3.620397 2.997853 1.080773 1.799632 17 C 3.365052 3.120893 3.580064 2.941849 4.022523 18 H 3.247118 3.142417 3.406588 2.705273 3.728607 19 H 3.347293 3.457316 4.250293 4.021972 5.102617 16 17 18 19 16 H 0.000000 17 C 2.703014 0.000000 18 H 2.091407 1.080294 0.000000 19 H 3.724957 1.080307 1.796674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447533 0.5826886 0.5279413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3542952863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126243407030E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031457 -0.000037747 -0.000048485 2 6 0.000001696 0.000014473 0.000024857 3 6 -0.000118947 0.000031013 0.000130992 4 6 -0.000180424 0.000021745 0.000118980 5 6 -0.000163851 -0.000043838 0.000056735 6 6 -0.000052918 -0.000058209 -0.000013946 7 1 0.000014141 -0.000000276 -0.000007840 8 1 0.000005704 0.000005419 0.000000845 9 1 -0.000019111 -0.000007855 0.000006918 10 1 -0.000001621 -0.000008484 -0.000003855 11 8 -0.000177416 -0.000236674 -0.000131900 12 16 0.000633711 0.000073163 -0.000475402 13 8 0.000558274 0.000093784 -0.000138052 14 6 -0.000257476 0.000046719 0.000164461 15 1 -0.000025699 0.000001497 0.000014364 16 1 -0.000025090 0.000007222 0.000016996 17 6 -0.000185209 0.000082245 0.000236677 18 1 -0.000025029 0.000007103 0.000025406 19 1 -0.000012192 0.000008698 0.000022248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633711 RMS 0.000156618 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041357 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.88581 # 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 -2.731469 -1.185613 -0.531439 2 6 0 -1.620445 -1.544469 0.140277 3 6 0 -0.766808 -0.558450 0.825503 4 6 0 -1.157794 0.871659 0.711340 5 6 0 -2.393510 1.175001 -0.030545 6 6 0 -3.132759 0.213487 -0.616147 7 1 0 -3.365630 -1.917806 -1.029475 8 1 0 -1.311927 -2.587101 0.215164 9 1 0 -2.678284 2.226261 -0.086228 10 1 0 -4.044237 0.440388 -1.166139 11 8 0 3.212266 -0.928822 -0.215275 12 16 0 2.232552 -0.125916 -0.832388 13 8 0 1.899349 1.242560 -0.848974 14 6 0 -0.429768 1.868750 1.241654 15 1 0 -0.697772 2.911974 1.153536 16 1 0 0.493069 1.718968 1.783867 17 6 0 0.313694 -0.964513 1.514194 18 1 0 0.961818 -0.299434 2.066129 19 1 0 0.608627 -1.999771 1.605291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872859 2.525437 1.486982 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468988 1.346822 7 H 1.089177 2.133863 3.470255 3.960567 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963062 3.470227 2.134041 11 O 5.957675 4.884725 4.129579 4.816407 5.990402 12 S 5.084785 4.219473 3.454251 3.856514 4.871939 13 O 5.238447 4.597292 3.627107 3.452285 4.370701 14 C 4.215545 3.778996 2.485574 1.343669 2.440504 15 H 4.874964 4.662392 3.486576 2.137766 2.700860 16 H 4.918828 4.221178 2.773514 2.143267 3.452582 17 C 3.675121 2.442312 1.344123 2.486238 3.780567 18 H 4.601417 3.453563 2.143452 2.774827 4.222348 19 H 4.047803 2.705980 2.139461 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 6.459483 6.701472 4.837716 6.683546 7.445517 12 S 5.380383 5.881272 4.440511 5.495981 6.311115 13 O 5.141528 6.143329 5.109892 4.743856 6.005854 14 C 3.673892 5.302388 4.656877 2.635699 4.571878 15 H 4.042620 5.933782 5.612268 2.435086 4.763240 16 H 4.601431 6.002547 4.925553 3.716461 5.560975 17 C 4.219487 4.573449 2.638733 4.657716 5.305609 18 H 4.921712 5.561357 3.718791 4.925659 6.004621 19 H 4.881728 4.769007 2.442527 5.614656 5.940062 11 12 13 14 15 11 O 0.000000 12 S 1.409016 0.000000 13 O 2.615383 1.408555 0.000000 14 C 4.818036 3.920241 3.191806 0.000000 15 H 5.649226 4.664704 3.679949 1.080697 0.000000 16 H 4.289684 3.643376 3.022654 1.080767 1.799634 17 C 3.375509 3.145109 3.601394 2.941835 4.022473 18 H 3.265800 3.169586 3.428489 2.705050 3.728298 19 H 3.352660 3.477175 4.266391 4.021934 5.102547 16 17 18 19 16 H 0.000000 17 C 2.702956 0.000000 18 H 2.091254 1.080290 0.000000 19 H 3.724816 1.080297 1.796736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361731 0.5797549 0.5259355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0478041735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126972008547E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029657 -0.000036362 -0.000043765 2 6 -0.000000476 0.000012044 0.000026910 3 6 -0.000112951 0.000024766 0.000127989 4 6 -0.000167139 0.000017412 0.000108947 5 6 -0.000150870 -0.000042747 0.000050748 6 6 -0.000047767 -0.000055041 -0.000013709 7 1 0.000013469 -0.000000060 -0.000007033 8 1 0.000005070 0.000004961 0.000001247 9 1 -0.000017528 -0.000007467 0.000006148 10 1 -0.000001248 -0.000007932 -0.000003652 11 8 -0.000184338 -0.000213933 -0.000134102 12 16 0.000605515 0.000077180 -0.000452611 13 8 0.000528516 0.000090403 -0.000116618 14 6 -0.000233353 0.000041847 0.000144476 15 1 -0.000023068 0.000001483 0.000012150 16 1 -0.000022773 0.000006559 0.000014933 17 6 -0.000183377 0.000073216 0.000231223 18 1 -0.000024823 0.000005964 0.000024692 19 1 -0.000012516 0.000007706 0.000022027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605515 RMS 0.000148532 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813957 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.15507 # 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 -2.730276 -1.187365 -0.533483 2 6 0 -1.620589 -1.544272 0.141446 3 6 0 -0.772035 -0.557060 0.831292 4 6 0 -1.165201 0.872398 0.716179 5 6 0 -2.400062 1.173445 -0.028131 6 6 0 -3.135194 0.210783 -0.617009 7 1 0 -3.360680 -1.920412 -1.034980 8 1 0 -1.309415 -2.586170 0.215654 9 1 0 -2.687658 2.223974 -0.082827 10 1 0 -4.045974 0.435998 -1.168856 11 8 0 3.208294 -0.938248 -0.218405 12 16 0 2.241781 -0.123797 -0.840816 13 8 0 1.916923 1.246529 -0.852823 14 6 0 -0.440022 1.870720 1.247997 15 1 0 -0.709870 2.913434 1.159823 16 1 0 0.481995 1.722432 1.792000 17 6 0 0.305549 -0.961529 1.525334 18 1 0 0.950539 -0.295240 2.079471 19 1 0 0.602102 -1.996243 1.617233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 1.089159 2.133864 3.470271 3.960615 3.392415 8 H 2.129955 1.089902 2.187482 3.497573 3.922199 9 H 3.441241 3.922832 3.498482 2.187017 1.090557 10 H 2.184049 3.394238 3.963008 3.470253 2.134035 11 O 5.952138 4.880048 4.134028 4.824868 5.995758 12 S 5.093817 4.230897 3.473722 3.876102 4.887740 13 O 5.255689 4.614231 3.649612 3.478683 4.395659 14 C 4.215545 3.778937 2.485556 1.343638 2.440585 15 H 4.875026 4.662365 3.486563 2.137750 2.701027 16 H 4.918686 4.220965 2.773379 2.143176 3.452610 17 C 3.675045 2.442282 1.344052 2.486187 3.780436 18 H 4.601284 3.453508 2.143306 2.774581 4.222032 19 H 4.047790 2.706027 2.139440 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305708 2.494261 0.000000 11 O 6.459024 6.692000 4.828431 6.691807 7.444214 12 S 5.392020 5.886687 4.448640 5.512344 6.321142 13 O 5.162582 6.157579 5.122546 4.769744 6.026025 14 C 3.673907 5.302349 4.656763 2.635858 4.571925 15 H 4.042728 5.933803 5.612179 2.435401 4.763405 16 H 4.601354 6.002356 4.925248 3.716614 5.560943 17 C 4.219320 4.573390 2.638717 4.657564 5.305421 18 H 4.921410 5.561258 3.718812 4.925287 6.004289 19 H 4.881617 4.769028 2.442608 5.614531 5.939925 11 12 13 14 15 11 O 0.000000 12 S 1.408856 0.000000 13 O 2.615985 1.408357 0.000000 14 C 4.832272 3.941231 3.218423 0.000000 15 H 5.664537 4.683970 3.705315 1.080669 0.000000 16 H 4.307395 3.665669 3.046406 1.080761 1.799632 17 C 3.386311 3.170088 3.623214 2.941841 4.022439 18 H 3.284989 3.197621 3.450985 2.704884 3.728043 19 H 3.358743 3.498086 4.283165 4.021910 5.102492 16 17 18 19 16 H 0.000000 17 C 2.702941 0.000000 18 H 2.091214 1.080287 0.000000 19 H 3.724717 1.080288 1.796798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276349 0.5768669 0.5239528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7455402110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127660447423E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028011 -0.000035184 -0.000039467 2 6 -0.000002445 0.000009747 0.000028710 3 6 -0.000107183 0.000018957 0.000125313 4 6 -0.000154814 0.000013415 0.000099664 5 6 -0.000139005 -0.000041701 0.000045397 6 6 -0.000043183 -0.000052218 -0.000013404 7 1 0.000012849 0.000000119 -0.000006304 8 1 0.000004494 0.000004524 0.000001597 9 1 -0.000016088 -0.000007095 0.000005466 10 1 -0.000000936 -0.000007434 -0.000003452 11 8 -0.000190610 -0.000192793 -0.000136740 12 16 0.000579136 0.000080980 -0.000430186 13 8 0.000501511 0.000087026 -0.000097463 14 6 -0.000210964 0.000037465 0.000125948 15 1 -0.000020635 0.000001456 0.000010121 16 1 -0.000020600 0.000005961 0.000013037 17 6 -0.000182010 0.000065050 0.000225987 18 1 -0.000024667 0.000004919 0.000023958 19 1 -0.000012860 0.000006808 0.000021820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579136 RMS 0.000141157 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695669 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.42434 # 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 -2.729105 -1.189147 -0.535445 2 6 0 -1.620830 -1.544174 0.142762 3 6 0 -0.777351 -0.555826 0.837227 4 6 0 -1.172429 0.873021 0.720863 5 6 0 -2.406430 1.171837 -0.025835 6 6 0 -3.137533 0.208065 -0.617892 7 1 0 -3.355778 -1.923005 -1.040381 8 1 0 -1.307087 -2.585350 0.216365 9 1 0 -2.696753 2.221648 -0.079621 10 1 0 -4.047603 0.431638 -1.171584 11 8 0 3.203953 -0.947583 -0.221731 12 16 0 2.251022 -0.121463 -0.849343 13 8 0 1.934520 1.250663 -0.856225 14 6 0 -0.449815 1.872567 1.253802 15 1 0 -0.721293 2.914802 1.165300 16 1 0 0.471429 1.725739 1.799495 17 6 0 0.297083 -0.958791 1.536878 18 1 0 0.938861 -0.291352 2.093350 19 1 0 0.595086 -1.992994 1.629736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 1.089140 2.133866 3.470285 3.960650 3.392435 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498440 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.946255 4.875173 4.138314 4.832784 6.000559 12 S 5.102955 4.242596 3.493456 3.895455 4.903331 13 O 5.273042 4.631372 3.672251 3.504704 4.420363 14 C 4.215526 3.778863 2.485539 1.343610 2.440663 15 H 4.875062 4.662318 3.486550 2.137736 2.701188 16 H 4.918528 4.220740 2.773256 2.143092 3.452638 17 C 3.674970 2.442258 1.343987 2.486139 3.780295 18 H 4.601149 3.453459 2.143169 2.774353 4.221711 19 H 4.047768 2.706070 2.139417 3.487722 4.665423 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 6.458089 6.682193 4.819096 6.699444 7.442414 12 S 5.403581 5.892220 4.457198 5.528392 6.331069 13 O 5.183583 6.171979 5.135510 4.795270 6.046160 14 C 3.673913 5.302288 4.656631 2.636021 4.571964 15 H 4.042822 5.933794 5.612067 2.435720 4.763556 16 H 4.601272 6.002144 4.924927 3.716769 5.560904 17 C 4.219144 4.573332 2.638714 4.657394 5.305220 18 H 4.921101 5.561159 3.718842 4.924902 6.003943 19 H 4.881489 4.769040 2.442696 5.614385 5.939764 11 12 13 14 15 11 O 0.000000 12 S 1.408704 0.000000 13 O 2.616549 1.408173 0.000000 14 C 4.845663 3.961552 3.244075 0.000000 15 H 5.678857 4.702376 3.729511 1.080642 0.000000 16 H 4.324198 3.687201 3.069068 1.080754 1.799627 17 C 3.397458 3.195786 3.645522 2.941866 4.022422 18 H 3.304675 3.226465 3.474066 2.704774 3.727842 19 H 3.365561 3.520027 4.300628 4.021903 5.102452 16 17 18 19 16 H 0.000000 17 C 2.702974 0.000000 18 H 2.091292 1.080285 0.000000 19 H 3.724660 1.080280 1.796860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191513 0.5740280 0.5219954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4477613329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312458268E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026495 -0.000034192 -0.000035503 2 6 -0.000004171 0.000007605 0.000030242 3 6 -0.000101545 0.000013662 0.000122774 4 6 -0.000143356 0.000009804 0.000091088 5 6 -0.000128182 -0.000040692 0.000040613 6 6 -0.000039124 -0.000049725 -0.000013016 7 1 0.000012271 0.000000263 -0.000005636 8 1 0.000003977 0.000004111 0.000001901 9 1 -0.000014781 -0.000006742 0.000004863 10 1 -0.000000681 -0.000006989 -0.000003254 11 8 -0.000196184 -0.000173165 -0.000139694 12 16 0.000553911 0.000084425 -0.000407675 13 8 0.000477119 0.000083516 -0.000080452 14 6 -0.000190338 0.000033519 0.000108875 15 1 -0.000018400 0.000001401 0.000008271 16 1 -0.000018583 0.000005421 0.000011305 17 6 -0.000180725 0.000057788 0.000220554 18 1 -0.000024517 0.000003973 0.000023169 19 1 -0.000013185 0.000006018 0.000021576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553911 RMS 0.000134355 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023674443 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69360 # 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 -2.727959 -1.190963 -0.537321 2 6 0 -1.621166 -1.544177 0.144222 3 6 0 -0.782746 -0.554749 0.843293 4 6 0 -1.179470 0.873531 0.725381 5 6 0 -2.412613 1.170177 -0.023656 6 6 0 -3.139782 0.205330 -0.618787 7 1 0 -3.350928 -1.925592 -1.045668 8 1 0 -1.304939 -2.584646 0.217294 9 1 0 -2.705571 2.219284 -0.076604 10 1 0 -4.049133 0.427302 -1.174309 11 8 0 3.199240 -0.956823 -0.225270 12 16 0 2.260254 -0.118915 -0.857931 13 8 0 1.952151 1.254964 -0.859191 14 6 0 -0.459134 1.874292 1.259057 15 1 0 -0.732029 2.916079 1.169962 16 1 0 0.461388 1.728892 1.806334 17 6 0 0.288311 -0.956294 1.548795 18 1 0 0.926805 -0.287759 2.107721 19 1 0 0.587589 -1.990021 1.642773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436859 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129972 1.089915 2.187474 3.497554 3.922206 9 H 3.441300 3.922797 3.498389 2.187056 1.090529 10 H 2.184042 3.394154 3.962881 3.470289 2.134025 11 O 5.940024 4.870094 4.142428 4.840148 6.004804 12 S 5.112176 4.254539 3.513398 3.914528 4.918685 13 O 5.290519 4.648723 3.695021 3.530356 4.444825 14 C 4.215487 3.778771 2.485523 1.343583 2.440739 15 H 4.875074 4.662252 3.486536 2.137723 2.701344 16 H 4.918354 4.220501 2.773145 2.143015 3.452666 17 C 3.674892 2.442240 1.343926 2.486092 3.780142 18 H 4.601013 3.453414 2.143041 2.774140 4.221381 19 H 4.047735 2.706110 2.139391 3.487698 4.665303 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442331 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457671 4.305693 2.494256 0.000000 11 O 6.456675 6.672051 4.809708 6.706456 7.440120 12 S 5.415046 5.897855 4.466155 5.544102 6.340884 13 O 5.204547 6.186547 5.148792 4.820449 6.066278 14 C 3.673909 5.302202 4.656477 2.636188 4.571995 15 H 4.042903 5.933753 5.611932 2.436046 4.763696 16 H 4.601182 6.001909 4.924588 3.716929 5.560860 17 C 4.218958 4.573274 2.638725 4.657204 5.305003 18 H 4.920784 5.561057 3.718882 4.924499 6.003581 19 H 4.881343 4.769044 2.442791 5.614215 5.939578 11 12 13 14 15 11 O 0.000000 12 S 1.408561 0.000000 13 O 2.617077 1.408004 0.000000 14 C 4.858204 3.981154 3.268767 0.000000 15 H 5.692180 4.719883 3.752544 1.080616 0.000000 16 H 4.340083 3.707913 3.090632 1.080746 1.799618 17 C 3.408932 3.222126 3.668300 2.941911 4.022423 18 H 3.324824 3.256023 3.497699 2.704722 3.727694 19 H 3.373100 3.542932 4.318772 4.021913 5.102427 16 17 18 19 16 H 0.000000 17 C 2.703055 0.000000 18 H 2.091490 1.080283 0.000000 19 H 3.724647 1.080273 1.796925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107384 0.5712414 0.5200645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1547250175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128931106590E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025090 -0.000033358 -0.000031786 2 6 -0.000005632 0.000005631 0.000031490 3 6 -0.000095943 0.000008945 0.000120181 4 6 -0.000132668 0.000006619 0.000083152 5 6 -0.000118307 -0.000039704 0.000036316 6 6 -0.000035559 -0.000047546 -0.000012522 7 1 0.000011721 0.000000369 -0.000005014 8 1 0.000003517 0.000003728 0.000002161 9 1 -0.000013594 -0.000006411 0.000004324 10 1 -0.000000477 -0.000006596 -0.000003053 11 8 -0.000201003 -0.000154954 -0.000142847 12 16 0.000529211 0.000087375 -0.000384676 13 8 0.000455136 0.000079766 -0.000065401 14 6 -0.000171472 0.000029966 0.000093236 15 1 -0.000016364 0.000001309 0.000006603 16 1 -0.000016728 0.000004936 0.000009727 17 6 -0.000179140 0.000051446 0.000214557 18 1 -0.000024333 0.000003133 0.000022298 19 1 -0.000013454 0.000005347 0.000021254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529211 RMS 0.000127986 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025740601 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.96286 # 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 -2.726838 -1.192820 -0.539105 2 6 0 -1.621588 -1.544283 0.145819 3 6 0 -0.788209 -0.553822 0.849470 4 6 0 -1.186320 0.873931 0.729727 5 6 0 -2.418615 1.168464 -0.021592 6 6 0 -3.141947 0.202571 -0.619685 7 1 0 -3.346135 -1.928182 -1.050827 8 1 0 -1.302959 -2.584057 0.218435 9 1 0 -2.714121 2.216879 -0.073772 10 1 0 -4.050576 0.422980 -1.177015 11 8 0 3.194154 -0.965976 -0.229043 12 16 0 2.269451 -0.116158 -0.866535 13 8 0 1.969843 1.259431 -0.861738 14 6 0 -0.467982 1.875902 1.263764 15 1 0 -0.742087 2.917273 1.173822 16 1 0 0.451874 1.731899 1.812513 17 6 0 0.279260 -0.954025 1.561040 18 1 0 0.914404 -0.284443 2.122521 19 1 0 0.579643 -1.987307 1.656297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487048 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 1.089103 2.133870 3.470300 3.960684 3.392468 8 H 2.129985 1.089921 2.187470 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962805 3.470300 2.134021 11 O 5.933442 4.864805 4.146357 4.846963 6.008498 12 S 5.121456 4.266683 3.533484 3.933279 4.933776 13 O 5.308148 4.666300 3.717925 3.555662 4.469080 14 C 4.215427 3.778660 2.485507 1.343559 2.440815 15 H 4.875061 4.662166 3.486521 2.137711 2.701498 16 H 4.918159 4.220246 2.773045 2.142944 3.452695 17 C 3.674814 2.442229 1.343869 2.486047 3.779975 18 H 4.600874 3.453376 2.142922 2.773940 4.221040 19 H 4.047693 2.706147 2.139362 3.487670 4.665164 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 6.454787 6.661573 4.800255 6.712853 7.437336 12 S 5.426394 5.903575 4.475466 5.559454 6.350575 13 O 5.225508 6.201310 5.162403 4.845319 6.086418 14 C 3.673896 5.302090 4.656300 2.636363 4.572020 15 H 4.042970 5.933680 5.611770 2.436382 4.763825 16 H 4.601085 6.001648 4.924225 3.717095 5.560809 17 C 4.218760 4.573218 2.638752 4.656992 5.304768 18 H 4.920454 5.560954 3.718934 4.924075 6.003200 19 H 4.881178 4.769041 2.442898 5.614019 5.939366 11 12 13 14 15 11 O 0.000000 12 S 1.408426 0.000000 13 O 2.617571 1.407847 0.000000 14 C 4.869906 4.000002 3.292534 0.000000 15 H 5.704528 4.736467 3.774454 1.080591 0.000000 16 H 4.355063 3.727760 3.111120 1.080739 1.799605 17 C 3.420693 3.249000 3.691518 2.941977 4.022441 18 H 3.345385 3.286172 3.521831 2.704726 3.727596 19 H 3.381315 3.566697 4.337564 4.021938 5.102417 16 17 18 19 16 H 0.000000 17 C 2.703187 0.000000 18 H 2.091811 1.080282 0.000000 19 H 3.724678 1.080267 1.796991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024152 0.5685100 0.5181610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8666711331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518758783E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023760 -0.000032655 -0.000028244 2 6 -0.000006799 0.000003837 0.000032456 3 6 -0.000090318 0.000004852 0.000117334 4 6 -0.000122667 0.000003888 0.000075789 5 6 -0.000109290 -0.000038731 0.000032436 6 6 -0.000032442 -0.000045651 -0.000011912 7 1 0.000011189 0.000000437 -0.000004425 8 1 0.000003113 0.000003377 0.000002378 9 1 -0.000012515 -0.000006102 0.000003839 10 1 -0.000000318 -0.000006253 -0.000002848 11 8 -0.000205038 -0.000138019 -0.000146102 12 16 0.000504490 0.000089726 -0.000360856 13 8 0.000435332 0.000075633 -0.000052085 14 6 -0.000154322 0.000026770 0.000078975 15 1 -0.000014525 0.000001176 0.000005113 16 1 -0.000015037 0.000004502 0.000008292 17 6 -0.000176908 0.000046015 0.000207716 18 1 -0.000024070 0.000002402 0.000021324 19 1 -0.000013635 0.000004796 0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504490 RMS 0.000121916 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027900993 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.23213 # 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 -2.725744 -1.194724 -0.540789 2 6 0 -1.622088 -1.544489 0.147548 3 6 0 -0.793723 -0.553035 0.855734 4 6 0 -1.192981 0.874229 0.733895 5 6 0 -2.424447 1.166697 -0.019640 6 6 0 -3.144038 0.199780 -0.620579 7 1 0 -3.341403 -1.930789 -1.055840 8 1 0 -1.301133 -2.583580 0.219780 9 1 0 -2.722420 2.214433 -0.071121 10 1 0 -4.051949 0.418657 -1.179686 11 8 0 3.188692 -0.975051 -0.233070 12 16 0 2.278580 -0.113200 -0.875110 13 8 0 1.987633 1.264063 -0.863880 14 6 0 -0.476371 1.877407 1.267929 15 1 0 -0.751496 2.918390 1.176906 16 1 0 0.442876 1.734774 1.818039 17 6 0 0.269969 -0.951959 1.573552 18 1 0 0.901706 -0.281371 2.137668 19 1 0 0.571297 -1.984828 1.670240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436942 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439021 2.875798 2.469029 1.346799 7 H 1.089085 2.133873 3.470302 3.960681 3.392483 8 H 2.130000 1.089927 2.187468 3.497493 3.922210 9 H 3.441358 3.922759 3.498259 2.187094 1.090499 10 H 2.184035 3.394070 3.962721 3.470307 2.134017 11 O 5.926508 4.859293 4.150086 4.853238 6.011652 12 S 5.130763 4.278975 3.553635 3.951664 4.948579 13 O 5.325969 4.684126 3.740970 3.580665 4.493181 14 C 4.215344 3.778530 2.485491 1.343536 2.440890 15 H 4.875021 4.662059 3.486506 2.137700 2.701650 16 H 4.917944 4.219974 2.772954 2.142880 3.452726 17 C 3.674733 2.442224 1.343816 2.486003 3.779794 18 H 4.600732 3.453343 2.142810 2.773753 4.220684 19 H 4.047641 2.706184 2.139330 3.487640 4.665007 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442324 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494267 0.000000 11 O 6.452430 6.650753 4.790716 6.718652 7.434069 12 S 5.437603 5.909357 4.485076 5.574431 6.360129 13 O 5.246517 6.216314 5.176355 4.869936 6.106635 14 C 3.673873 5.301950 4.656098 2.636547 4.572037 15 H 4.043024 5.933575 5.611583 2.436733 4.763945 16 H 4.600979 6.001358 4.923837 3.717270 5.560752 17 C 4.218549 4.573163 2.638797 4.656756 5.304515 18 H 4.920110 5.560849 3.719000 4.923624 6.002797 19 H 4.880992 4.769031 2.443017 5.613796 5.939127 11 12 13 14 15 11 O 0.000000 12 S 1.408299 0.000000 13 O 2.618033 1.407704 0.000000 14 C 4.880799 4.018070 3.315436 0.000000 15 H 5.715942 4.752122 3.795317 1.080567 0.000000 16 H 4.369177 3.746714 3.130580 1.080731 1.799589 17 C 3.432690 3.276275 3.715130 2.942063 4.022476 18 H 3.366288 3.316759 3.546391 2.704785 3.727547 19 H 3.390132 3.591186 4.356956 4.021980 5.102422 16 17 18 19 16 H 0.000000 17 C 2.703368 0.000000 18 H 2.092254 1.080281 0.000000 19 H 3.724752 1.080263 1.797060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942032 0.5658367 0.5162847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5838153683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130077118285E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022476 -0.000032063 -0.000024818 2 6 -0.000007662 0.000002228 0.000033127 3 6 -0.000084627 0.000001421 0.000114076 4 6 -0.000113270 0.000001618 0.000068914 5 6 -0.000101043 -0.000037765 0.000028900 6 6 -0.000029732 -0.000044009 -0.000011177 7 1 0.000010662 0.000000469 -0.000003857 8 1 0.000002761 0.000003061 0.000002558 9 1 -0.000011533 -0.000005817 0.000003398 10 1 -0.000000202 -0.000005956 -0.000002632 11 8 -0.000208275 -0.000122214 -0.000149376 12 16 0.000479324 0.000091420 -0.000336002 13 8 0.000417451 0.000070969 -0.000040252 14 6 -0.000138819 0.000023908 0.000066035 15 1 -0.000012877 0.000001007 0.000003793 16 1 -0.000013505 0.000004115 0.000006990 17 6 -0.000173737 0.000041461 0.000199835 18 1 -0.000023694 0.000001783 0.000020239 19 1 -0.000013698 0.000004364 0.000020251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479324 RMS 0.000116037 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030173359 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.50139 # 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 -2.724678 -1.196684 -0.542362 2 6 0 -1.622653 -1.544793 0.149403 3 6 0 -0.799268 -0.552374 0.862056 4 6 0 -1.199459 0.874434 0.737877 5 6 0 -2.430122 1.164872 -0.017799 6 6 0 -3.146066 0.196948 -0.621458 7 1 0 -3.336736 -1.933430 -1.060683 8 1 0 -1.299438 -2.583211 0.221324 9 1 0 -2.730490 2.211939 -0.068648 10 1 0 -4.053269 0.414313 -1.182304 11 8 0 3.182849 -0.984068 -0.237377 12 16 0 2.287610 -0.110051 -0.883605 13 8 0 2.005575 1.268859 -0.865629 14 6 0 -0.484324 1.878818 1.271567 15 1 0 -0.760297 2.919439 1.179247 16 1 0 0.434372 1.737535 1.822928 17 6 0 0.260486 -0.950066 1.586261 18 1 0 0.888768 -0.278504 2.153068 19 1 0 0.562615 -1.982551 1.684524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960666 3.392496 8 H 2.130019 1.089933 2.187466 3.497447 3.922213 9 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394029 3.962628 3.470309 2.134014 11 O 5.919214 4.853542 4.153597 4.858989 6.014283 12 S 5.140063 4.291358 3.573766 3.969643 4.963068 13 O 5.344033 4.702230 3.764164 3.605418 4.517193 14 C 4.215239 3.778380 2.485475 1.343514 2.440966 15 H 4.874957 4.661931 3.486491 2.137689 2.701803 16 H 4.917706 4.219681 2.772873 2.142820 3.452759 17 C 3.674651 2.442228 1.343767 2.485960 3.779596 18 H 4.600586 3.453317 2.142705 2.773576 4.220312 19 H 4.047579 2.706220 2.139295 3.487607 4.664831 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 6.449611 6.639587 4.781063 6.723876 7.430328 12 S 5.448652 5.915179 4.494920 5.589019 6.369532 13 O 5.267638 6.231612 5.190667 4.894373 6.127000 14 C 3.673840 5.301781 4.655870 2.636742 4.572049 15 H 4.043067 5.933436 5.611368 2.437101 4.764058 16 H 4.600866 6.001037 4.923421 3.717455 5.560688 17 C 4.218324 4.573109 2.638860 4.656494 5.304241 18 H 4.919750 5.560743 3.719080 4.923146 6.002370 19 H 4.880786 4.769016 2.443151 5.613546 5.938859 11 12 13 14 15 11 O 0.000000 12 S 1.408179 0.000000 13 O 2.618464 1.407573 0.000000 14 C 4.890930 4.035343 3.337552 0.000000 15 H 5.726481 4.766855 3.815229 1.080544 0.000000 16 H 4.382477 3.764756 3.149074 1.080723 1.799570 17 C 3.444854 3.303801 3.739081 2.942169 4.022527 18 H 3.387456 3.347614 3.571291 2.704897 3.727543 19 H 3.399456 3.616235 4.376880 4.022037 5.102441 16 17 18 19 16 H 0.000000 17 C 2.703599 0.000000 18 H 2.092817 1.080280 0.000000 19 H 3.724867 1.080260 1.797132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861253 0.5632239 0.5144352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3063567395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607324972E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021207 -0.000031557 -0.000021465 2 6 -0.000008218 0.000000805 0.000033504 3 6 -0.000078860 -0.000001348 0.000110288 4 6 -0.000104417 -0.000000190 0.000062449 5 6 -0.000093476 -0.000036790 0.000025648 6 6 -0.000027396 -0.000042592 -0.000010312 7 1 0.000010130 0.000000463 -0.000003304 8 1 0.000002461 0.000002779 0.000002699 9 1 -0.000010636 -0.000005555 0.000002991 10 1 -0.000000125 -0.000005701 -0.000002407 11 8 -0.000210713 -0.000107378 -0.000152589 12 16 0.000453439 0.000092451 -0.000310052 13 8 0.000401229 0.000065618 -0.000029644 14 6 -0.000124870 0.000021366 0.000054334 15 1 -0.000011412 0.000000810 0.000002639 16 1 -0.000012129 0.000003774 0.000005810 17 6 -0.000169418 0.000037728 0.000190827 18 1 -0.000023177 0.000001276 0.000019044 19 1 -0.000013621 0.000004040 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453439 RMS 0.000110268 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032587344 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.77066 # 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 -2.723641 -1.198711 -0.543813 2 6 0 -1.623270 -1.545191 0.151378 3 6 0 -0.804824 -0.551822 0.868405 4 6 0 -1.205761 0.874557 0.741669 5 6 0 -2.435656 1.162987 -0.016069 6 6 0 -3.148046 0.194059 -0.622311 7 1 0 -3.332141 -1.936123 -1.065329 8 1 0 -1.297852 -2.582944 0.223060 9 1 0 -2.738357 2.209393 -0.066354 10 1 0 -4.054560 0.409925 -1.184853 11 8 0 3.176620 -0.993047 -0.241988 12 16 0 2.296505 -0.106722 -0.891973 13 8 0 2.023727 1.273819 -0.866991 14 6 0 -0.491873 1.880151 1.274696 15 1 0 -0.768543 2.920431 1.180886 16 1 0 0.426331 1.740206 1.827199 17 6 0 0.250867 -0.948311 1.599090 18 1 0 0.875657 -0.275796 2.168618 19 1 0 0.553669 -1.980434 1.699060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437021 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469006 1.346793 7 H 1.089049 2.133880 3.470295 3.960638 3.392509 8 H 2.130040 1.089939 2.187464 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962526 3.470306 2.134012 11 O 5.911554 4.847529 4.156867 4.864235 6.016408 12 S 5.149323 4.303767 3.593785 3.987175 4.977221 13 O 5.362402 4.720644 3.787515 3.629985 4.541195 14 C 4.215111 3.778210 2.485459 1.343493 2.441043 15 H 4.874867 4.661784 3.486474 2.137679 2.701958 16 H 4.917444 4.219369 2.772801 2.142767 3.452795 17 C 3.674566 2.442238 1.343722 2.485917 3.779382 18 H 4.600435 3.453297 2.142606 2.773408 4.219923 19 H 4.047509 2.706256 2.139257 3.487572 4.664636 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493322 0.000000 9 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 6.446337 6.628065 4.771261 6.728552 7.426121 12 S 5.459516 5.921014 4.504927 5.603202 6.378772 13 O 5.288949 6.247270 5.205355 4.918715 6.147595 14 C 3.673798 5.301583 4.655616 2.636950 4.572054 15 H 4.043100 5.933265 5.611126 2.437489 4.764165 16 H 4.600743 6.000685 4.922976 3.717651 5.560619 17 C 4.218085 4.573057 2.638942 4.656207 5.303946 18 H 4.919373 5.560635 3.719176 4.922638 6.001918 19 H 4.880560 4.768997 2.443302 5.613268 5.938564 11 12 13 14 15 11 O 0.000000 12 S 1.408067 0.000000 13 O 2.618868 1.407454 0.000000 14 C 4.900351 4.051812 3.358974 0.000000 15 H 5.736217 4.780682 3.834306 1.080522 0.000000 16 H 4.395031 3.781877 3.166678 1.080715 1.799549 17 C 3.457109 3.331412 3.763303 2.942294 4.022593 18 H 3.408798 3.378552 3.596428 2.705059 3.727582 19 H 3.409174 3.641665 4.397254 4.022109 5.102472 16 17 18 19 16 H 0.000000 17 C 2.703876 0.000000 18 H 2.093495 1.080278 0.000000 19 H 3.725023 1.080259 1.797207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782056 0.5606742 0.5126115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0344953774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110099620E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019930 -0.000031113 -0.000018166 2 6 -0.000008462 -0.000000435 0.000033588 3 6 -0.000073029 -0.000003460 0.000105905 4 6 -0.000096059 -0.000001562 0.000056318 5 6 -0.000086513 -0.000035798 0.000022636 6 6 -0.000025401 -0.000041373 -0.000009319 7 1 0.000009587 0.000000421 -0.000002763 8 1 0.000002206 0.000002533 0.000002805 9 1 -0.000009815 -0.000005315 0.000002613 10 1 -0.000000081 -0.000005484 -0.000002170 11 8 -0.000212376 -0.000093352 -0.000155681 12 16 0.000426729 0.000092878 -0.000283085 13 8 0.000386405 0.000059407 -0.000020005 14 6 -0.000112367 0.000019139 0.000043797 15 1 -0.000010119 0.000000596 0.000001636 16 1 -0.000010898 0.000003477 0.000004744 17 6 -0.000163836 0.000034748 0.000180713 18 1 -0.000022506 0.000000877 0.000017751 19 1 -0.000013395 0.000003816 0.000018685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426729 RMS 0.000104568 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035187160 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.03993 # 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 -2.722637 -1.200816 -0.545129 2 6 0 -1.623922 -1.545679 0.153466 3 6 0 -0.810366 -0.551360 0.874747 4 6 0 -1.211896 0.874608 0.745263 5 6 0 -2.441068 1.161038 -0.014448 6 6 0 -3.149992 0.191099 -0.623126 7 1 0 -3.327623 -1.938891 -1.069747 8 1 0 -1.296346 -2.582771 0.224983 9 1 0 -2.746048 2.206789 -0.064240 10 1 0 -4.055844 0.405465 -1.187312 11 8 0 3.169994 -1.002016 -0.246933 12 16 0 2.305226 -0.103226 -0.900166 13 8 0 2.042157 1.278940 -0.867962 14 6 0 -0.499052 1.881423 1.277332 15 1 0 -0.776295 2.921377 1.181863 16 1 0 0.418720 1.742814 1.830873 17 6 0 0.241174 -0.946655 1.611958 18 1 0 0.862445 -0.273194 2.184209 19 1 0 0.544545 -1.978433 1.713751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 1.089031 2.133884 3.470286 3.960599 3.392521 8 H 2.130065 1.089945 2.187464 3.497327 3.922221 9 H 3.441450 3.922701 3.497993 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134010 11 O 5.903519 4.841231 4.159870 4.868997 6.018045 12 S 5.158504 4.316135 3.613593 4.004216 4.991009 13 O 5.381140 4.739401 3.811026 3.654427 4.565270 14 C 4.214960 3.778020 2.485443 1.343473 2.441122 15 H 4.874754 4.661617 3.486458 2.137670 2.702115 16 H 4.917160 4.219037 2.772736 2.142718 3.452834 17 C 3.674479 2.442256 1.343679 2.485875 3.779152 18 H 4.600280 3.453283 2.142514 2.773249 4.219516 19 H 4.047432 2.706292 2.139217 3.487535 4.664423 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494318 0.000000 11 O 6.442614 6.616176 4.761269 6.732708 7.421458 12 S 5.470172 5.926839 4.515022 5.616966 6.387834 13 O 5.310532 6.263361 5.220435 4.943053 6.168513 14 C 3.673747 5.301358 4.655335 2.637171 4.572055 15 H 4.043123 5.933063 5.610858 2.437896 4.764268 16 H 4.600613 6.000303 4.922501 3.717860 5.560545 17 C 4.217831 4.573006 2.639042 4.655894 5.303631 18 H 4.918979 5.560526 3.719287 4.922100 6.001441 19 H 4.880315 4.768974 2.443468 5.612962 5.938242 11 12 13 14 15 11 O 0.000000 12 S 1.407963 0.000000 13 O 2.619247 1.407347 0.000000 14 C 4.909124 4.067469 3.379795 0.000000 15 H 5.745230 4.793625 3.852668 1.080501 0.000000 16 H 4.406912 3.798070 3.183462 1.080706 1.799524 17 C 3.469369 3.358936 3.787719 2.942437 4.022673 18 H 3.430220 3.409380 3.621682 2.705268 3.727661 19 H 3.419160 3.667283 4.417982 4.022194 5.102516 16 17 18 19 16 H 0.000000 17 C 2.704198 0.000000 18 H 2.094284 1.080277 0.000000 19 H 3.725215 1.080260 1.797284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704700 0.5581906 0.5108126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7684594502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585912652E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018630 -0.000030707 -0.000014920 2 6 -0.000008411 -0.000001501 0.000033381 3 6 -0.000067162 -0.000004940 0.000100910 4 6 -0.000088162 -0.000002518 0.000050486 5 6 -0.000080096 -0.000034784 0.000019828 6 6 -0.000023713 -0.000040327 -0.000008213 7 1 0.000009028 0.000000344 -0.000002236 8 1 0.000001994 0.000002321 0.000002875 9 1 -0.000009060 -0.000005096 0.000002260 10 1 -0.000000069 -0.000005303 -0.000001921 11 8 -0.000213310 -0.000079978 -0.000158602 12 16 0.000399259 0.000092848 -0.000255320 13 8 0.000372730 0.000052124 -0.000011107 14 6 -0.000101192 0.000017221 0.000034329 15 1 -0.000008988 0.000000376 0.000000774 16 1 -0.000009804 0.000003224 0.000003779 17 6 -0.000156982 0.000032439 0.000169614 18 1 -0.000021677 0.000000583 0.000016382 19 1 -0.000013016 0.000003673 0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399259 RMS 0.000098935 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038035742 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.30920 # 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 -2.721666 -1.203011 -0.546294 2 6 0 -1.624593 -1.546253 0.155659 3 6 0 -0.815867 -0.550968 0.881046 4 6 0 -1.217874 0.874601 0.748649 5 6 0 -2.446376 1.159020 -0.012938 6 6 0 -3.151923 0.188052 -0.623892 7 1 0 -3.323191 -1.941759 -1.073901 8 1 0 -1.294893 -2.582684 0.227085 9 1 0 -2.753594 2.204119 -0.062310 10 1 0 -4.057146 0.400905 -1.189661 11 8 0 3.162961 -1.011000 -0.252240 12 16 0 2.313734 -0.099573 -0.908136 13 8 0 2.060930 1.284218 -0.868527 14 6 0 -0.505898 1.882652 1.279490 15 1 0 -0.783617 2.922291 1.182216 16 1 0 0.411503 1.745388 1.833966 17 6 0 0.231474 -0.945056 1.624779 18 1 0 0.849213 -0.270646 2.199727 19 1 0 0.535332 -1.976501 1.728500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525390 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438903 2.875438 2.468960 1.346788 7 H 1.089013 2.133888 3.470273 3.960548 3.392533 8 H 2.130092 1.089951 2.187465 3.497254 3.922228 9 H 3.441482 3.922683 3.497886 2.187169 1.090437 10 H 2.184027 3.393910 3.962295 3.470289 2.134009 11 O 5.895097 4.834620 4.162577 4.873293 6.019213 12 S 5.167568 4.328390 3.633089 4.020722 5.004406 13 O 5.400311 4.758529 3.834693 3.678804 4.589501 14 C 4.214787 3.777812 2.485426 1.343453 2.441203 15 H 4.874618 4.661432 3.486441 2.137661 2.702275 16 H 4.916853 4.218685 2.772678 2.142674 3.452876 17 C 3.674389 2.442281 1.343640 2.485833 3.778906 18 H 4.600121 3.453274 2.142426 2.773097 4.219092 19 H 4.047346 2.706330 2.139174 3.487496 4.664192 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457674 4.305695 2.494344 0.000000 11 O 6.438448 6.603909 4.751043 6.736370 7.416346 12 S 5.480595 5.932626 4.525125 5.630295 6.396706 13 O 5.332472 6.279958 5.235918 4.967478 6.189849 14 C 3.673688 5.301105 4.655029 2.637405 4.572051 15 H 4.043138 5.932832 5.610564 2.438324 4.764366 16 H 4.600474 5.999891 4.921998 3.718082 5.560466 17 C 4.217562 4.572957 2.639161 4.655556 5.303296 18 H 4.918568 5.560415 3.719412 4.921533 6.000941 19 H 4.880050 4.768948 2.443651 5.612631 5.937894 11 12 13 14 15 11 O 0.000000 12 S 1.407866 0.000000 13 O 2.619601 1.407251 0.000000 14 C 4.917311 4.082309 3.400104 0.000000 15 H 5.753601 4.805707 3.870436 1.080482 0.000000 16 H 4.418196 3.813330 3.199493 1.080698 1.799497 17 C 3.481546 3.386193 3.812236 2.942596 4.022766 18 H 3.451623 3.439898 3.646922 2.705522 3.727775 19 H 3.429280 3.692888 4.438951 4.022292 5.102570 16 17 18 19 16 H 0.000000 17 C 2.704562 0.000000 18 H 2.095176 1.080275 0.000000 19 H 3.725442 1.080263 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629454 0.5557765 0.5090376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5085346833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035150484E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017306 -0.000030320 -0.000011749 2 6 -0.000008084 -0.000002400 0.000032900 3 6 -0.000061304 -0.000005826 0.000095351 4 6 -0.000080706 -0.000003091 0.000044905 5 6 -0.000074176 -0.000033744 0.000017210 6 6 -0.000022302 -0.000039425 -0.000007007 7 1 0.000008453 0.000000235 -0.000001724 8 1 0.000001824 0.000002143 0.000002909 9 1 -0.000008364 -0.000004898 0.000001929 10 1 -0.000000085 -0.000005152 -0.000001661 11 8 -0.000213581 -0.000067119 -0.000161325 12 16 0.000371258 0.000092532 -0.000227077 13 8 0.000359954 0.000043591 -0.000002750 14 6 -0.000091231 0.000015605 0.000025844 15 1 -0.000008008 0.000000161 0.000000044 16 1 -0.000008834 0.000003012 0.000002905 17 6 -0.000148931 0.000030710 0.000157729 18 1 -0.000020694 0.000000387 0.000014959 19 1 -0.000012495 0.000003598 0.000016609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371258 RMS 0.000093402 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041204317 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.57847 # 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 -2.720731 -1.205310 -0.547293 2 6 0 -1.625262 -1.546905 0.157949 3 6 0 -0.821299 -0.550622 0.887266 4 6 0 -1.223701 0.874550 0.751817 5 6 0 -2.451598 1.156928 -0.011541 6 6 0 -3.153853 0.184901 -0.624596 7 1 0 -3.318854 -1.944751 -1.077755 8 1 0 -1.293459 -2.582673 0.229359 9 1 0 -2.761022 2.201376 -0.060568 10 1 0 -4.058494 0.396213 -1.191877 11 8 0 3.155510 -1.020028 -0.257941 12 16 0 2.321987 -0.095776 -0.915838 13 8 0 2.080109 1.289643 -0.868658 14 6 0 -0.512445 1.883858 1.281183 15 1 0 -0.790571 2.923187 1.181979 16 1 0 0.404646 1.747962 1.836492 17 6 0 0.221839 -0.943470 1.637468 18 1 0 0.836043 -0.268094 2.215060 19 1 0 0.526127 -1.974589 1.743206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437136 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 1.088997 2.133893 3.470257 3.960487 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 H 3.441516 3.922666 3.497772 2.187188 1.090421 10 H 2.184027 3.393871 3.962167 3.470274 2.134009 11 O 5.886278 4.827664 4.164955 4.877143 6.019926 12 S 5.176476 4.340458 3.652166 4.036646 5.017384 13 O 5.419975 4.778043 3.858498 3.703161 4.613960 14 C 4.214595 3.777585 2.485408 1.343434 2.441286 15 H 4.874463 4.661231 3.486424 2.137652 2.702438 16 H 4.916526 4.218315 2.772627 2.142634 3.452923 17 C 3.674297 2.442313 1.343603 2.485791 3.778646 18 H 4.599957 3.453271 2.142345 2.772951 4.218652 19 H 4.047254 2.706368 2.139129 3.487455 4.663945 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088502 2.457683 4.305705 2.494374 0.000000 11 O 6.433845 6.591251 4.740533 6.739566 7.410792 12 S 5.490759 5.938351 4.535150 5.643171 6.405372 13 O 5.354846 6.297128 5.251803 4.992075 6.211693 14 C 3.673620 5.300826 4.654698 2.637653 4.572043 15 H 4.043145 5.932574 5.610248 2.438773 4.764463 16 H 4.600329 5.999451 4.921467 3.718316 5.560383 17 C 4.217280 4.572910 2.639297 4.655195 5.302942 18 H 4.918142 5.560303 3.719552 4.920939 6.000418 19 H 4.879768 4.768919 2.443849 5.612275 5.937522 11 12 13 14 15 11 O 0.000000 12 S 1.407775 0.000000 13 O 2.619932 1.407166 0.000000 14 C 4.924972 4.096322 3.419977 0.000000 15 H 5.761412 4.816949 3.887722 1.080464 0.000000 16 H 4.428958 3.827648 3.214820 1.080690 1.799468 17 C 3.493546 3.413002 3.836747 2.942770 4.022870 18 H 3.472905 3.469907 3.671997 2.705817 3.727923 19 H 3.439394 3.718275 4.460034 4.022401 5.102635 16 17 18 19 16 H 0.000000 17 C 2.704965 0.000000 18 H 2.096163 1.080274 0.000000 19 H 3.725701 1.080268 1.797447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556608 0.5534359 0.5072864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2550909976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458259991E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015971 -0.000029930 -0.000008678 2 6 -0.000007501 -0.000003140 0.000032163 3 6 -0.000055526 -0.000006168 0.000089288 4 6 -0.000073686 -0.000003320 0.000039576 5 6 -0.000068715 -0.000032674 0.000014776 6 6 -0.000021141 -0.000038643 -0.000005720 7 1 0.000007864 0.000000098 -0.000001238 8 1 0.000001690 0.000001996 0.000002913 9 1 -0.000007725 -0.000004720 0.000001618 10 1 -0.000000121 -0.000005030 -0.000001395 11 8 -0.000213228 -0.000054699 -0.000163790 12 16 0.000343040 0.000092197 -0.000198797 13 8 0.000347841 0.000033622 0.000005227 14 6 -0.000082372 0.000014280 0.000018248 15 1 -0.000007160 -0.000000040 -0.000000575 16 1 -0.000007979 0.000002838 0.000002113 17 6 -0.000139829 0.000029477 0.000145313 18 1 -0.000019579 0.000000279 0.000013519 19 1 -0.000011845 0.000003575 0.000015440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347841 RMS 0.000088027 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044763963 at pt 286 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.84773 # 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 -2.719835 -1.207724 -0.548109 2 6 0 -1.625909 -1.547630 0.160329 3 6 0 -0.826629 -0.550301 0.893366 4 6 0 -1.229383 0.874468 0.754752 5 6 0 -2.456752 1.154758 -0.010259 6 6 0 -3.155802 0.181629 -0.625222 7 1 0 -3.314619 -1.947891 -1.081271 8 1 0 -1.292012 -2.582728 0.231795 9 1 0 -2.768363 2.198551 -0.059020 10 1 0 -4.059916 0.391361 -1.193933 11 8 0 3.147628 -1.029124 -0.264065 12 16 0 2.329946 -0.091846 -0.923233 13 8 0 2.099742 1.295201 -0.868314 14 6 0 -0.518727 1.885064 1.282415 15 1 0 -0.797221 2.924081 1.181180 16 1 0 0.398119 1.750571 1.838454 17 6 0 0.212341 -0.941853 1.649940 18 1 0 0.823022 -0.265483 2.230094 19 1 0 0.517029 -1.972645 1.757769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873050 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 H 3.441551 3.922651 3.497650 2.187208 1.090405 10 H 2.184027 3.393832 3.962031 3.470257 2.134009 11 O 5.877048 4.820333 4.166969 4.880561 6.020201 12 S 5.185189 4.352264 3.670719 4.051940 5.029912 13 O 5.440173 4.797944 3.882401 3.727524 4.638708 14 C 4.214384 3.777343 2.485390 1.343416 2.441371 15 H 4.874289 4.661015 3.486406 2.137643 2.702605 16 H 4.916180 4.217929 2.772581 2.142599 3.452973 17 C 3.674202 2.442350 1.343568 2.485750 3.778372 18 H 4.599790 3.453273 2.142268 2.772813 4.218197 19 H 4.047156 2.706407 2.139082 3.487413 4.663684 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 6.428809 6.578191 4.729690 6.742320 7.404803 12 S 5.500639 5.943988 4.545015 5.655576 6.413821 13 O 5.377720 6.314927 5.268071 5.016916 6.234127 14 C 3.673545 5.300525 4.654347 2.637913 4.572031 15 H 4.043146 5.932292 5.609911 2.439240 4.764558 16 H 4.600178 5.998987 4.920913 3.718562 5.560297 17 C 4.216985 4.572863 2.639448 4.654813 5.302570 18 H 4.917701 5.560190 3.719704 4.920321 5.999874 19 H 4.879471 4.768888 2.444060 5.611898 5.937128 11 12 13 14 15 11 O 0.000000 12 S 1.407692 0.000000 13 O 2.620241 1.407092 0.000000 14 C 4.932164 4.109500 3.439470 0.000000 15 H 5.768743 4.827374 3.904622 1.080446 0.000000 16 H 4.439266 3.841011 3.229470 1.080682 1.799437 17 C 3.505273 3.439183 3.861126 2.942956 4.022984 18 H 3.493962 3.499206 3.696740 2.706148 3.728100 19 H 3.449362 3.743240 4.481083 4.022520 5.102708 16 17 18 19 16 H 0.000000 17 C 2.705401 0.000000 18 H 2.097236 1.080271 0.000000 19 H 3.725988 1.080275 1.797532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486464 0.5511740 0.5055593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0086103775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855854834E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014644 -0.000029519 -0.000005755 2 6 -0.000006685 -0.000003725 0.000031199 3 6 -0.000049891 -0.000006041 0.000082857 4 6 -0.000067094 -0.000003248 0.000034492 5 6 -0.000063691 -0.000031582 0.000012531 6 6 -0.000020192 -0.000037962 -0.000004384 7 1 0.000007265 -0.000000061 -0.000000783 8 1 0.000001588 0.000001884 0.000002885 9 1 -0.000007140 -0.000004559 0.000001335 10 1 -0.000000179 -0.000004931 -0.000001120 11 8 -0.000212369 -0.000042580 -0.000166018 12 16 0.000315077 0.000092021 -0.000170885 13 8 0.000336174 0.000022081 0.000012947 14 6 -0.000074508 0.000013234 0.000011447 15 1 -0.000006435 -0.000000218 -0.000001097 16 1 -0.000007227 0.000002701 0.000001397 17 6 -0.000129903 0.000028665 0.000132653 18 1 -0.000018350 0.000000244 0.000012082 19 1 -0.000011085 0.000003597 0.000014218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336174 RMS 0.000082892 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835157 at pt 381 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.11699 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -2.766615 -1.137143 -0.432284 2 6 0 -1.612262 -1.553239 0.144062 3 6 0 -0.632354 -0.604096 0.661508 4 6 0 -0.931609 0.813362 0.528810 5 6 0 -2.175093 1.198122 -0.124387 6 6 0 -3.057677 0.272306 -0.573707 7 1 0 -3.505194 -1.847427 -0.804534 8 1 0 -1.384426 -2.612431 0.255787 9 1 0 -2.372605 2.265595 -0.228542 10 1 0 -3.994724 0.555597 -1.047587 11 8 0 3.206291 -0.647374 -0.148184 12 16 0 1.930250 -0.169305 -0.579531 13 8 0 1.399419 1.190616 -0.523285 14 6 0 0.011780 1.761178 0.853888 15 1 0 -0.093452 2.798954 0.558059 16 1 0 0.818611 1.591498 1.558840 17 6 0 0.594577 -1.039395 1.109668 18 1 0 1.197653 -0.470947 1.810880 19 1 0 0.849536 -2.091543 1.129991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355670 0.000000 3 C 2.456744 1.459056 0.000000 4 C 2.845245 2.492413 1.454768 0.000000 5 C 2.428613 2.821140 2.499133 1.456352 0.000000 6 C 1.446121 2.436603 2.859376 2.455291 1.355721 7 H 1.090216 2.137655 3.456640 3.934583 3.392217 8 H 2.135501 1.089165 2.182575 3.466359 3.910244 9 H 3.431527 3.911579 3.472145 2.181520 1.090576 10 H 2.179958 3.397549 3.946064 3.454583 2.139204 11 O 5.999682 4.911665 3.923348 4.440077 5.689087 12 S 4.797805 3.871467 2.880305 3.222467 4.350960 13 O 4.773110 4.128475 2.958517 2.585133 3.596708 14 C 4.215920 3.758554 2.458951 1.376231 2.460989 15 H 4.859984 4.628149 3.447009 2.155444 2.713232 16 H 4.925840 4.219017 2.780492 2.174793 3.456915 17 C 3.699294 2.463040 1.376841 2.469686 3.768348 18 H 4.603371 3.441695 2.165112 2.797662 4.231604 19 H 4.053163 2.705971 2.151273 3.460112 4.641524 6 7 8 9 10 6 C 0.000000 7 H 2.178720 0.000000 8 H 3.436501 2.491419 0.000000 9 H 2.135805 4.304819 5.000621 0.000000 10 H 1.087599 2.464394 4.306836 2.495235 0.000000 11 O 6.345406 6.849449 5.009923 6.294118 7.355996 12 S 5.007442 5.693046 4.201631 4.956460 5.987477 13 O 4.550993 5.776160 4.777019 3.933271 5.456640 14 C 3.698153 5.304856 4.629857 2.666718 4.595771 15 H 4.056043 5.923302 5.571452 2.469363 4.778146 16 H 4.616669 6.008912 4.921822 3.719274 5.570884 17 C 4.230044 4.596216 2.668334 4.638743 5.315960 18 H 4.934219 5.554445 3.697486 4.939094 6.015431 19 H 4.874083 4.771337 2.454821 5.586811 5.934311 11 12 13 14 15 11 O 0.000000 12 S 1.429297 0.000000 13 O 2.604552 1.460934 0.000000 14 C 4.124339 3.076033 2.036587 0.000000 15 H 4.823303 3.768294 2.446369 1.084237 0.000000 16 H 3.691543 2.984761 2.198474 1.084769 1.814214 17 C 2.925221 2.322600 2.878759 2.871983 3.938348 18 H 2.811349 2.518284 2.872251 2.702686 3.732126 19 H 3.045266 2.790234 3.715946 3.952408 5.013312 16 17 18 19 16 H 0.000000 17 C 2.678347 0.000000 18 H 2.112078 1.085603 0.000000 19 H 3.708053 1.082789 1.791962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252519 0.6935058 0.5933626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6685769904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.021080 -0.003765 -0.017997 Rot= 0.999996 -0.000248 -0.001395 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392338206399E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158364 0.000279023 0.000023507 2 6 0.000264907 0.000150517 0.000258974 3 6 -0.000444049 0.000335488 -0.000526218 4 6 -0.000239960 -0.000754357 -0.000503365 5 6 0.000478914 -0.000001933 0.000210350 6 6 -0.000015368 -0.000250949 0.000088029 7 1 0.000005193 0.000003334 0.000008869 8 1 0.000004380 0.000009134 0.000008965 9 1 0.000026128 -0.000005863 0.000005242 10 1 0.000005567 0.000011857 0.000019213 11 8 -0.000124053 0.000377425 0.000182088 12 16 -0.001707526 -0.001080728 0.001847047 13 8 -0.002291244 0.001035685 0.002082996 14 6 0.002605058 -0.000533859 -0.001905602 15 1 0.000153386 -0.000074947 -0.000175205 16 1 -0.000185771 0.000058529 0.000053262 17 6 0.001690723 0.000534554 -0.001633248 18 1 -0.000117036 -0.000114897 0.000044028 19 1 0.000049113 0.000021988 -0.000088933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605058 RMS 0.000806535 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 = 0.000003518 at pt 44 Maximum DWI gradient std dev = 0.070475579 at pt 42 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 -2.767202 -1.135721 -0.431881 2 6 0 -1.611202 -1.552113 0.145501 3 6 0 -0.633485 -0.602391 0.658342 4 6 0 -0.931284 0.809600 0.525603 5 6 0 -2.172425 1.197640 -0.123228 6 6 0 -3.057546 0.271319 -0.572896 7 1 0 -3.504710 -1.847383 -0.803786 8 1 0 -1.383954 -2.611349 0.256922 9 1 0 -2.370268 2.264957 -0.227477 10 1 0 -3.994319 0.556823 -1.045823 11 8 0 3.205719 -0.645307 -0.147113 12 16 0 1.924831 -0.171614 -0.574028 13 8 0 1.386508 1.195102 -0.510813 14 6 0 0.029186 1.755556 0.838232 15 1 0 -0.075512 2.792137 0.536232 16 1 0 0.814992 1.590903 1.568664 17 6 0 0.605476 -1.034836 1.096146 18 1 0 1.193249 -0.474878 1.817374 19 1 0 0.855422 -2.088357 1.119192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357604 0.000000 3 C 2.454745 1.456334 0.000000 4 C 2.841064 2.486857 1.449145 0.000000 5 C 2.427673 2.819278 2.493852 1.453269 0.000000 6 C 1.443588 2.435756 2.855764 2.453047 1.357833 7 H 1.090273 2.138622 3.454238 3.930568 3.392684 8 H 2.136657 1.089053 2.181801 3.461213 3.908273 9 H 3.429861 3.909645 3.467388 2.180796 1.090494 10 H 2.178864 3.397957 3.942482 3.451879 2.140357 11 O 5.999782 4.910259 3.923020 4.436676 5.685196 12 S 4.792169 3.863552 2.872158 3.213933 4.343454 13 O 4.763640 4.118762 2.945891 2.568059 3.579977 14 C 4.218110 3.756517 2.455892 1.383861 2.466327 15 H 4.859064 4.624232 3.442247 2.159377 2.715576 16 H 4.926334 4.217862 2.781602 2.178965 3.455694 17 C 3.704052 2.466772 1.383368 2.467609 3.766637 18 H 4.602286 3.438102 2.167158 2.798606 4.229777 19 H 4.054226 2.705526 2.153444 3.455839 4.637806 6 7 8 9 10 6 C 0.000000 7 H 2.177651 0.000000 8 H 3.435008 2.491255 0.000000 9 H 2.136880 4.304699 4.998582 0.000000 10 H 1.087528 2.465462 4.306793 2.494986 0.000000 11 O 6.344287 6.848800 5.009358 6.290288 7.354818 12 S 5.002027 5.686908 4.194145 4.950238 5.982437 13 O 4.539476 5.767717 4.770110 3.916406 5.444900 14 C 3.704343 5.307148 4.626526 2.674436 4.601654 15 H 4.059213 5.922854 5.566659 2.475293 4.780856 16 H 4.617806 6.009173 4.920869 3.718381 5.570848 17 C 4.231958 4.600392 2.673486 4.636342 5.317850 18 H 4.933504 5.552034 3.693440 4.938296 6.014414 19 H 4.872633 4.771443 2.455980 5.583005 5.933318 11 12 13 14 15 11 O 0.000000 12 S 1.430844 0.000000 13 O 2.613218 1.470272 0.000000 14 C 4.101878 3.049907 1.994080 0.000000 15 H 4.800984 3.744044 2.405062 1.084743 0.000000 16 H 3.695957 2.988199 2.192604 1.085418 1.817107 17 C 2.908383 2.296809 2.857438 2.860929 3.927209 18 H 2.817497 2.519124 2.871695 2.699740 3.731550 19 H 3.034767 2.772099 3.704061 3.941734 5.002569 16 17 18 19 16 H 0.000000 17 C 2.676130 0.000000 18 H 2.114801 1.085910 0.000000 19 H 3.706833 1.083010 1.790224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384162 0.6958932 0.5946150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9855063984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000205 -0.000075 -0.000122 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464268306587E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318246 0.000585701 0.000061679 2 6 0.000513783 0.000377976 0.000572972 3 6 -0.000802220 0.000662777 -0.001171465 4 6 -0.000319831 -0.001526758 -0.001143969 5 6 0.001003535 -0.000076623 0.000497770 6 6 -0.000020145 -0.000513575 0.000223397 7 1 0.000016059 0.000003570 0.000016038 8 1 0.000012008 0.000025535 0.000025821 9 1 0.000060051 -0.000016132 0.000024036 10 1 0.000012051 0.000030899 0.000040297 11 8 -0.000238495 0.000821675 0.000456828 12 16 -0.004309606 -0.002405267 0.004554186 13 8 -0.005686514 0.002439656 0.005286301 14 6 0.006147733 -0.001619480 -0.004906792 15 1 0.000425045 -0.000160298 -0.000502347 16 1 -0.000297117 0.000064800 0.000183985 17 6 0.003886336 0.001432266 -0.004110698 18 1 -0.000218979 -0.000199251 0.000137557 19 1 0.000134552 0.000072529 -0.000245595 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147733 RMS 0.001967094 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 = 0.000005262 at pt 68 Maximum DWI gradient std dev = 0.038658305 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 -2.767976 -1.134141 -0.431635 2 6 0 -1.610014 -1.550940 0.147083 3 6 0 -0.635265 -0.600564 0.655052 4 6 0 -0.931614 0.805494 0.522358 5 6 0 -2.169772 1.197204 -0.121796 6 6 0 -3.057539 0.270006 -0.572190 7 1 0 -3.504088 -1.847428 -0.803347 8 1 0 -1.383442 -2.610268 0.257841 9 1 0 -2.368129 2.264283 -0.226496 10 1 0 -3.993814 0.557988 -1.044478 11 8 0 3.205389 -0.643613 -0.146023 12 16 0 1.919833 -0.174258 -0.568865 13 8 0 1.373392 1.200690 -0.498550 14 6 0 0.047193 1.750073 0.822654 15 1 0 -0.059555 2.786000 0.516906 16 1 0 0.809757 1.591414 1.579558 17 6 0 0.616604 -1.030241 1.083232 18 1 0 1.187485 -0.479657 1.825325 19 1 0 0.860270 -2.085407 1.110095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359968 0.000000 3 C 2.452356 1.453060 0.000000 4 C 2.836285 2.480693 1.443062 0.000000 5 C 2.426730 2.817432 2.488006 1.449623 0.000000 6 C 1.440566 2.434857 2.851566 2.450376 1.360398 7 H 1.090325 2.139799 3.451339 3.925954 3.393331 8 H 2.138052 1.088935 2.180930 3.455655 3.906313 9 H 3.428009 3.907714 3.462268 2.180006 1.090397 10 H 2.177512 3.398514 3.938337 3.448667 2.141744 11 O 6.000273 4.908896 3.923543 4.434121 5.681685 12 S 4.787041 3.855860 2.865002 3.206467 4.336548 13 O 4.754665 4.109625 2.934283 2.551761 3.563140 14 C 4.221031 3.754919 2.453433 1.393007 2.472363 15 H 4.858270 4.620579 3.437928 2.164006 2.717578 16 H 4.926836 4.216831 2.783445 2.183509 3.453635 17 C 3.709582 2.470897 1.391092 2.466066 3.765301 18 H 4.600857 3.433678 2.169464 2.799985 4.227803 19 H 4.055368 2.704690 2.156026 3.451607 4.634031 6 7 8 9 10 6 C 0.000000 7 H 2.176319 0.000000 8 H 3.433298 2.491021 0.000000 9 H 2.138208 4.304571 4.996544 0.000000 10 H 1.087474 2.466577 4.306731 2.494672 0.000000 11 O 6.343547 6.848235 5.008813 6.287005 7.353882 12 S 4.997161 5.680968 4.186790 4.944727 5.977760 13 O 4.528217 5.759664 4.763996 3.899260 5.433047 14 C 3.711543 5.310130 4.623668 2.683078 4.608360 15 H 4.062545 5.922545 5.562330 2.480797 4.783341 16 H 4.618671 6.009419 4.920487 3.716657 5.570262 17 C 4.234430 4.605114 2.679168 4.634427 5.320299 18 H 4.932576 5.549015 3.688655 4.937770 6.013180 19 H 4.871066 4.771322 2.456839 5.579323 5.932272 11 12 13 14 15 11 O 0.000000 12 S 1.432390 0.000000 13 O 2.623345 1.481224 0.000000 14 C 4.079494 3.024261 1.950950 0.000000 15 H 4.781378 3.722903 2.365945 1.085367 0.000000 16 H 3.702975 2.994259 2.188351 1.086085 1.819881 17 C 2.891773 2.271681 2.837572 2.849961 3.916837 18 H 2.825779 2.522250 2.873765 2.697650 3.732504 19 H 3.025919 2.755734 3.694519 3.931238 4.992851 16 17 18 19 16 H 0.000000 17 C 2.675205 0.000000 18 H 2.119532 1.086163 0.000000 19 H 3.707015 1.083268 1.788031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507553 0.6981115 0.5957434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2738703729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610306955724E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591195 0.001037858 0.000069891 2 6 0.000863871 0.000708939 0.001038831 3 6 -0.001424092 0.001084362 -0.002069299 4 6 -0.000580160 -0.002602595 -0.002013971 5 6 0.001678288 -0.000181531 0.000979694 6 6 -0.000063690 -0.000962353 0.000377234 7 1 0.000035650 0.000000422 0.000016177 8 1 0.000025270 0.000049267 0.000039176 9 1 0.000102904 -0.000032901 0.000044731 10 1 0.000024697 0.000055965 0.000055840 11 8 -0.000230898 0.001238236 0.000857993 12 16 -0.007478043 -0.004554790 0.007881550 13 8 -0.010443754 0.004912177 0.009598218 14 6 0.011125550 -0.003096838 -0.009033253 15 1 0.000731980 -0.000277277 -0.000868080 16 1 -0.000465659 0.000104761 0.000413704 17 6 0.006852466 0.002703044 -0.007307631 18 1 -0.000384851 -0.000323262 0.000332818 19 1 0.000221667 0.000136517 -0.000413625 ------------------------------------------------------------------- Cartesian Forces: Max 0.011125550 RMS 0.003551021 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016242195 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80756 # 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 -2.768926 -1.132436 -0.431516 2 6 0 -1.608705 -1.549748 0.148785 3 6 0 -0.637548 -0.598776 0.651647 4 6 0 -0.932476 0.801232 0.519048 5 6 0 -2.167130 1.196836 -0.120131 6 6 0 -3.057642 0.268415 -0.571561 7 1 0 -3.503356 -1.847547 -0.803155 8 1 0 -1.382917 -2.609230 0.258543 9 1 0 -2.366155 2.263603 -0.225619 10 1 0 -3.993229 0.559113 -1.043484 11 8 0 3.205254 -0.642204 -0.144913 12 16 0 1.915195 -0.177193 -0.564006 13 8 0 1.360135 1.207197 -0.486436 14 6 0 0.065656 1.744740 0.807175 15 1 0 -0.045295 2.780502 0.499777 16 1 0 0.803206 1.592923 1.590851 17 6 0 0.627848 -1.025660 1.070925 18 1 0 1.180684 -0.485045 1.834131 19 1 0 0.864434 -2.082649 1.102191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362722 0.000000 3 C 2.449655 1.449263 0.000000 4 C 2.831112 2.474164 1.436867 0.000000 5 C 2.425825 2.815649 2.481831 1.445484 0.000000 6 C 1.437134 2.433934 2.846948 2.447376 1.363366 7 H 1.090360 2.141162 3.448004 3.920927 3.394154 8 H 2.139654 1.088820 2.179915 3.449929 3.904423 9 H 3.426033 3.905837 3.457007 2.179105 1.090290 10 H 2.175951 3.399229 3.933799 3.445046 2.143341 11 O 6.001108 4.907555 3.924732 4.432286 5.678485 12 S 4.782367 3.848356 2.858678 3.199930 4.330168 13 O 4.746161 4.101007 2.923612 2.536114 3.546249 14 C 4.224613 3.753747 2.451684 1.403386 2.478998 15 H 4.857629 4.617197 3.434144 2.169095 2.719277 16 H 4.927239 4.215834 2.785933 2.188180 3.450687 17 C 3.715751 2.475314 1.399733 2.465099 3.764307 18 H 4.599097 3.428509 2.171905 2.801677 4.225603 19 H 4.056657 2.703587 2.158892 3.447565 4.630277 6 7 8 9 10 6 C 0.000000 7 H 2.174762 0.000000 8 H 3.431416 2.490708 0.000000 9 H 2.139768 4.304454 4.994564 0.000000 10 H 1.087447 2.467740 4.306669 2.494305 0.000000 11 O 6.343116 6.847743 5.008322 6.284173 7.353146 12 S 4.992767 5.675206 4.179585 4.939833 5.973401 13 O 4.517224 5.751983 4.758618 3.881915 5.421146 14 C 3.719602 5.313712 4.621300 2.692506 4.615756 15 H 4.066027 5.922385 5.558474 2.485916 4.785646 16 H 4.619144 6.009540 4.920597 3.714059 5.569047 17 C 4.237361 4.610263 2.685301 4.632962 5.323212 18 H 4.931375 5.545441 3.683299 4.937379 6.011681 19 H 4.869458 4.771081 2.457564 5.575813 5.931250 11 12 13 14 15 11 O 0.000000 12 S 1.433920 0.000000 13 O 2.634651 1.493534 0.000000 14 C 4.057221 2.999126 1.907369 0.000000 15 H 4.764096 3.704472 2.328763 1.086097 0.000000 16 H 3.711940 3.002206 2.184966 1.086820 1.822290 17 C 2.875469 2.247256 2.819090 2.839144 3.907198 18 H 2.835524 2.526923 2.877658 2.696269 3.734611 19 H 3.018209 2.740634 3.686806 3.920967 4.984049 16 17 18 19 16 H 0.000000 17 C 2.675453 0.000000 18 H 2.125941 1.086450 0.000000 19 H 3.708418 1.083594 1.785521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623064 0.7001815 0.5967568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5383703255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851778162877E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995669 0.001632178 0.000043688 2 6 0.001323712 0.001102278 0.001651360 3 6 -0.002307156 0.001482030 -0.003213561 4 6 -0.001053839 -0.003861122 -0.003119553 5 6 0.002477803 -0.000269577 0.001653933 6 6 -0.000152604 -0.001612875 0.000547342 7 1 0.000063283 -0.000006454 0.000008832 8 1 0.000040468 0.000075497 0.000046571 9 1 0.000150284 -0.000052983 0.000063622 10 1 0.000044115 0.000086174 0.000062644 11 8 -0.000101484 0.001617311 0.001367813 12 16 -0.010977439 -0.007591994 0.011611052 13 8 -0.016333473 0.008532549 0.014792893 14 6 0.017346002 -0.004860530 -0.014065009 15 1 0.001036998 -0.000400667 -0.001223243 16 1 -0.000708083 0.000194601 0.000707047 17 6 0.010455023 0.004222746 -0.010953812 18 1 -0.000614944 -0.000493044 0.000601153 19 1 0.000307001 0.000203881 -0.000582770 ------------------------------------------------------------------- Cartesian Forces: Max 0.017346002 RMS 0.005485925 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 = 0.000003988 at pt 69 Maximum DWI gradient std dev = 0.008383481 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07679 # 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 -2.770021 -1.130654 -0.431481 2 6 0 -1.607307 -1.548566 0.150579 3 6 0 -0.640100 -0.597197 0.648145 4 6 0 -0.933669 0.797049 0.515652 5 6 0 -2.164515 1.196545 -0.118287 6 6 0 -3.057823 0.266622 -0.570975 7 1 0 -3.502540 -1.847724 -0.803141 8 1 0 -1.382419 -2.608265 0.259060 9 1 0 -2.364310 2.262941 -0.224847 10 1 0 -3.992579 0.560220 -1.042772 11 8 0 3.205268 -0.640984 -0.143782 12 16 0 1.910814 -0.180379 -0.559378 13 8 0 1.346784 1.214473 -0.474409 14 6 0 0.084428 1.739475 0.791748 15 1 0 -0.032425 2.775520 0.484512 16 1 0 0.795619 1.595290 1.601944 17 6 0 0.639081 -1.021124 1.059141 18 1 0 1.173201 -0.490856 1.843220 19 1 0 0.868211 -2.080053 1.094984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365777 0.000000 3 C 2.446780 1.445048 0.000000 4 C 2.825826 2.467585 1.430965 0.000000 5 C 2.424992 2.813965 2.475635 1.440991 0.000000 6 C 1.433412 2.433011 2.842151 2.444206 1.366632 7 H 1.090368 2.142658 3.444359 3.915755 3.395130 8 H 2.141407 1.088717 2.178720 3.444326 3.902646 9 H 3.424002 3.904047 3.451870 2.178052 1.090172 10 H 2.174254 3.400087 3.929114 3.441178 2.145088 11 O 6.002219 4.906244 3.926311 4.430981 5.675538 12 S 4.778033 3.840983 2.852894 3.194078 4.324209 13 O 4.738096 4.092878 2.913758 2.520898 3.529358 14 C 4.228689 3.752903 2.450633 1.414538 2.486098 15 H 4.857127 4.614053 3.430928 2.174295 2.720724 16 H 4.927411 4.214777 2.788911 2.192637 3.446823 17 C 3.722356 2.479907 1.408878 2.464686 3.763581 18 H 4.597021 3.422719 2.174298 2.803576 4.223171 19 H 4.058101 2.702327 2.161835 3.443852 4.626613 6 7 8 9 10 6 C 0.000000 7 H 2.173047 0.000000 8 H 3.429419 2.490303 0.000000 9 H 2.141508 4.304365 4.992688 0.000000 10 H 1.087457 2.468958 4.306624 2.493897 0.000000 11 O 6.342914 6.847311 5.007929 6.281684 7.352557 12 S 4.988717 5.669555 4.172512 4.935423 5.969272 13 O 4.506474 5.744655 4.753930 3.864425 5.409241 14 C 3.728277 5.317707 4.619334 2.702554 4.623645 15 H 4.069602 5.922342 5.555039 2.490706 4.787794 16 H 4.619086 6.009405 4.921084 3.710536 5.567112 17 C 4.240598 4.615668 2.691767 4.631854 5.326441 18 H 4.929876 5.541378 3.677523 4.937032 6.009908 19 H 4.867858 4.770777 2.458274 5.572499 5.930289 11 12 13 14 15 11 O 0.000000 12 S 1.435441 0.000000 13 O 2.646885 1.506971 0.000000 14 C 4.035028 2.974402 1.863418 0.000000 15 H 4.748675 3.688254 2.293167 1.086940 0.000000 16 H 3.722216 3.011307 2.181753 1.087658 1.824077 17 C 2.859519 2.223457 2.801877 2.828436 3.898157 18 H 2.846052 2.532379 2.882652 2.695440 3.737491 19 H 3.011195 2.726297 3.680479 3.910891 4.975984 16 17 18 19 16 H 0.000000 17 C 2.676708 0.000000 18 H 2.133726 1.086852 0.000000 19 H 3.710853 1.084028 1.782813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731693 0.7021393 0.5976728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7855018719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120194392942E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482761 0.002270502 0.000006306 2 6 0.001829272 0.001482273 0.002333690 3 6 -0.003211131 0.001657224 -0.004484266 4 6 -0.001581112 -0.004976005 -0.004377036 5 6 0.003291491 -0.000306017 0.002435212 6 6 -0.000270253 -0.002359238 0.000735442 7 1 0.000094794 -0.000016744 -0.000003388 8 1 0.000051983 0.000097634 0.000047739 9 1 0.000196025 -0.000071535 0.000078855 10 1 0.000068704 0.000119179 0.000061378 11 8 0.000092736 0.001983717 0.001930275 12 16 -0.014523870 -0.011174589 0.015408262 13 8 -0.022629968 0.012871998 0.020325235 14 6 0.024035430 -0.006761042 -0.019452065 15 1 0.001308350 -0.000512512 -0.001525045 16 1 -0.000990984 0.000325092 0.000980167 17 6 0.014189910 0.005783148 -0.014609298 18 1 -0.000867258 -0.000682081 0.000867885 19 1 0.000398643 0.000268996 -0.000759349 ------------------------------------------------------------------- Cartesian Forces: Max 0.024035430 RMS 0.007553358 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 = 0.000001683 at pt 25 Maximum DWI gradient std dev = 0.005518190 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34604 # 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 -2.771217 -1.128853 -0.431482 2 6 0 -1.605871 -1.547423 0.152432 3 6 0 -0.642657 -0.595965 0.644566 4 6 0 -0.934953 0.793170 0.512151 5 6 0 -2.161956 1.196331 -0.116317 6 6 0 -3.058052 0.264720 -0.570393 7 1 0 -3.501662 -1.847950 -0.803239 8 1 0 -1.381981 -2.607396 0.259443 9 1 0 -2.362558 2.262318 -0.224152 10 1 0 -3.991873 0.561335 -1.042263 11 8 0 3.205375 -0.639855 -0.142626 12 16 0 1.906570 -0.183771 -0.554880 13 8 0 1.333378 1.222359 -0.462389 14 6 0 0.103364 1.734163 0.776289 15 1 0 -0.020604 2.770905 0.470730 16 1 0 0.787317 1.598342 1.612291 17 6 0 0.650184 -1.016635 1.047739 18 1 0 1.165404 -0.496896 1.852050 19 1 0 0.871901 -2.077566 1.087985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369010 0.000000 3 C 2.443894 1.440573 0.000000 4 C 2.820723 2.461281 1.425716 0.000000 5 C 2.424254 2.812409 2.469723 1.436330 0.000000 6 C 1.429552 2.432112 2.837435 2.441047 1.370063 7 H 1.090345 2.144213 3.440569 3.910723 3.396221 8 H 2.143232 1.088632 2.177332 3.439119 3.901012 9 H 3.421992 3.902373 3.447102 2.176831 1.090045 10 H 2.172508 3.401054 3.924536 3.437253 2.146903 11 O 6.003517 4.904980 3.927970 4.429968 5.672787 12 S 4.773898 3.833676 2.847303 3.188608 4.318555 13 O 4.730418 4.085202 2.904542 2.505845 3.512521 14 C 4.233059 3.752264 2.450182 1.425952 2.493528 15 H 4.856745 4.611110 3.428261 2.179263 2.722002 16 H 4.927247 4.213594 2.792185 2.196549 3.442079 17 C 3.729165 2.484571 1.418080 2.464733 3.763027 18 H 4.594657 3.416471 2.176446 2.805548 4.220522 19 H 4.059698 2.701049 2.164636 3.440557 4.623098 6 7 8 9 10 6 C 0.000000 7 H 2.171262 0.000000 8 H 3.427374 2.489799 0.000000 9 H 2.143360 4.304323 4.990943 0.000000 10 H 1.087503 2.470242 4.306603 2.493454 0.000000 11 O 6.342852 6.846916 5.007666 6.279422 7.352047 12 S 4.984863 5.663934 4.165531 4.931347 5.965262 13 O 4.495931 5.737647 4.749867 3.846845 5.397361 14 C 3.737294 5.321903 4.617631 2.713043 4.631805 15 H 4.073204 5.922379 5.551946 2.495250 4.789814 16 H 4.618389 6.008914 4.921817 3.706090 5.564413 17 C 4.243965 4.621150 2.698449 4.630967 5.329802 18 H 4.928070 5.536914 3.671482 4.936638 6.007862 19 H 4.866319 4.770483 2.459103 5.569383 5.929423 11 12 13 14 15 11 O 0.000000 12 S 1.436962 0.000000 13 O 2.659786 1.521284 0.000000 14 C 4.012835 2.949921 1.819121 0.000000 15 H 4.734599 3.673688 2.258754 1.087919 0.000000 16 H 3.733131 3.020809 2.178037 1.088641 1.825049 17 C 2.843929 2.200126 2.785737 2.817727 3.889518 18 H 2.856686 2.537850 2.888023 2.694961 3.740746 19 H 3.004417 2.712196 3.675068 3.900908 4.968424 16 17 18 19 16 H 0.000000 17 C 2.678736 0.000000 18 H 2.142535 1.087427 0.000000 19 H 3.714075 1.084598 1.780016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835080 0.7040291 0.5985156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0232129563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165939238589E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001953938 0.002807077 -0.000000799 2 6 0.002265665 0.001761591 0.002963039 3 6 -0.003787432 0.001475644 -0.005699156 4 6 -0.001887049 -0.005605257 -0.005634394 5 6 0.003967328 -0.000282311 0.003184122 6 6 -0.000383104 -0.003021185 0.000946067 7 1 0.000124041 -0.000029116 -0.000015778 8 1 0.000054454 0.000110013 0.000045302 9 1 0.000233639 -0.000083799 0.000091017 10 1 0.000095100 0.000151562 0.000056072 11 8 0.000266192 0.002377885 0.002470848 12 16 -0.017850605 -0.014739342 0.018930203 13 8 -0.028356263 0.017200750 0.025469806 14 6 0.030115093 -0.008633936 -0.024479607 15 1 0.001517942 -0.000600826 -0.001741942 16 1 -0.001256513 0.000468437 0.001144028 17 6 0.017415338 0.007166770 -0.017831067 18 1 -0.001083478 -0.000852098 0.001050226 19 1 0.000503589 0.000328140 -0.000947988 ------------------------------------------------------------------- Cartesian Forces: Max 0.030115093 RMS 0.009460746 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 = 0.000004943 at pt 27 Maximum DWI gradient std dev = 0.004460963 at pt 25 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61530 # 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 -2.772471 -1.127089 -0.431473 2 6 0 -1.604447 -1.546349 0.154310 3 6 0 -0.644991 -0.595149 0.640918 4 6 0 -0.936109 0.789741 0.508526 5 6 0 -2.159481 1.196186 -0.114270 6 6 0 -3.058303 0.262799 -0.569779 7 1 0 -3.500749 -1.848218 -0.803392 8 1 0 -1.381639 -2.606637 0.259744 9 1 0 -2.360878 2.261746 -0.223495 10 1 0 -3.991116 0.562479 -1.041881 11 8 0 3.205519 -0.638727 -0.141442 12 16 0 1.902347 -0.187335 -0.550411 13 8 0 1.319965 1.230707 -0.450313 14 6 0 0.122330 1.728697 0.760723 15 1 0 -0.009566 2.766532 0.458099 16 1 0 0.778622 1.601892 1.621461 17 6 0 0.661076 -1.012178 1.036561 18 1 0 1.157611 -0.503002 1.860186 19 1 0 0.875758 -2.075123 1.080804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372297 0.000000 3 C 2.441138 1.436010 0.000000 4 C 2.816036 2.455496 1.421336 0.000000 5 C 2.423630 2.810995 2.464320 1.431682 0.000000 6 C 1.425699 2.431258 2.833009 2.438056 1.373529 7 H 1.090293 2.145758 3.436796 3.906064 3.397394 8 H 2.145053 1.088563 2.175782 3.434497 3.899537 9 H 3.420068 3.900834 3.442866 2.175458 1.089912 10 H 2.170791 3.402089 3.920263 3.433435 2.148705 11 O 6.004913 4.903776 3.929429 4.429002 5.670174 12 S 4.769823 3.826376 2.841568 3.183215 4.313096 13 O 4.723092 4.077965 2.895788 2.490721 3.495807 14 C 4.237537 3.751723 2.450183 1.437197 2.501168 15 H 4.856467 4.608348 3.426089 2.183742 2.723184 16 H 4.926676 4.212240 2.795555 2.199662 3.436540 17 C 3.735984 2.489237 1.426975 2.465103 3.762556 18 H 4.592029 3.409920 2.178183 2.807460 4.217680 19 H 4.061443 2.699891 2.167141 3.437704 4.619777 6 7 8 9 10 6 C 0.000000 7 H 2.169499 0.000000 8 H 3.425342 2.489193 0.000000 9 H 2.145251 4.304345 4.989346 0.000000 10 H 1.087579 2.471597 4.306609 2.492978 0.000000 11 O 6.342846 6.846537 5.007558 6.277280 7.351546 12 S 4.981069 5.658266 4.158598 4.927470 5.961264 13 O 4.485572 5.730945 4.746373 3.829242 5.385542 14 C 3.746401 5.326113 4.616062 2.723811 4.640030 15 H 4.076765 5.922469 5.549132 2.499610 4.791715 16 H 4.617001 6.008010 4.922673 3.700774 5.560950 17 C 4.247314 4.626573 2.705260 4.630175 5.333137 18 H 4.925963 5.532140 3.665309 4.936124 6.005550 19 H 4.864888 4.770272 2.460181 5.566456 5.928675 11 12 13 14 15 11 O 0.000000 12 S 1.438495 0.000000 13 O 2.673106 1.536240 0.000000 14 C 3.990570 2.925528 1.774523 0.000000 15 H 4.721441 3.660305 2.225224 1.089072 0.000000 16 H 3.744066 3.030036 2.173264 1.089802 1.825113 17 C 2.828665 2.177062 2.770462 2.806908 3.881111 18 H 2.866855 2.542687 2.893183 2.694644 3.744062 19 H 2.997483 2.697868 3.670171 3.890907 4.961167 16 17 18 19 16 H 0.000000 17 C 2.681284 0.000000 18 H 2.152022 1.088194 0.000000 19 H 3.717820 1.085310 1.777201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934997 0.7058922 0.5993093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2589798857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220748280178E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002317880 0.003132557 0.000057343 2 6 0.002539080 0.001881759 0.003434907 3 6 -0.003812471 0.000965367 -0.006718253 4 6 -0.001772031 -0.005619466 -0.006752070 5 6 0.004399084 -0.000211081 0.003778705 6 6 -0.000461150 -0.003449320 0.001180898 7 1 0.000145649 -0.000041469 -0.000023536 8 1 0.000045339 0.000110078 0.000043460 9 1 0.000258857 -0.000087484 0.000102525 10 1 0.000119362 0.000180066 0.000051997 11 8 0.000339691 0.002833240 0.002928117 12 16 -0.020772439 -0.017791559 0.021942238 13 8 -0.032669628 0.020830870 0.029574836 14 6 0.034674851 -0.010293344 -0.028513908 15 1 0.001646200 -0.000658311 -0.001859449 16 1 -0.001451168 0.000593932 0.001152604 17 6 0.019685717 0.008219671 -0.020338711 18 1 -0.001218579 -0.000973523 0.001101587 19 1 0.000621516 0.000378018 -0.001143290 ------------------------------------------------------------------- Cartesian Forces: Max 0.034674851 RMS 0.010965111 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 = 0.000006887 at pt 28 Maximum DWI gradient std dev = 0.003721358 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88457 # 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 -2.773748 -1.125403 -0.431415 2 6 0 -1.603076 -1.545367 0.156188 3 6 0 -0.646939 -0.594755 0.637182 4 6 0 -0.936964 0.786820 0.504749 5 6 0 -2.157107 1.196103 -0.112179 6 6 0 -3.058556 0.260929 -0.569100 7 1 0 -3.499826 -1.848522 -0.803552 8 1 0 -1.381423 -2.605998 0.260014 9 1 0 -2.359255 2.261235 -0.222829 10 1 0 -3.990311 0.563663 -1.041554 11 8 0 3.205647 -0.637524 -0.140224 12 16 0 1.898040 -0.191053 -0.545878 13 8 0 1.306619 1.239400 -0.438158 14 6 0 0.141201 1.723025 0.745023 15 1 0 0.000843 2.762339 0.446383 16 1 0 0.769816 1.605776 1.629170 17 6 0 0.671732 -1.007736 1.025452 18 1 0 1.150067 -0.509066 1.867327 19 1 0 0.879972 -2.072670 1.073157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375544 0.000000 3 C 2.438606 1.431508 0.000000 4 C 2.811899 2.450366 1.417887 0.000000 5 C 2.423128 2.809738 2.459537 1.427187 0.000000 6 C 1.421967 2.430467 2.828994 2.435337 1.376931 7 H 1.090219 2.147246 3.433163 3.901915 3.398622 8 H 2.146813 1.088507 2.174125 3.430547 3.898229 9 H 3.418278 3.899445 3.439233 2.173978 1.089776 10 H 2.169157 3.403158 3.916404 3.429837 2.150431 11 O 6.006328 4.902637 3.930472 4.427863 5.667637 12 S 4.765680 3.819014 2.835405 3.177625 4.307727 13 O 4.716114 4.071179 2.887364 2.475392 3.479301 14 C 4.241989 3.751215 2.450489 1.447981 2.508917 15 H 4.856276 4.605767 3.424340 2.187593 2.724305 16 H 4.925666 4.210699 2.798851 2.201842 3.430307 17 C 3.742678 2.493876 1.435340 2.465657 3.762107 18 H 4.589162 3.403191 2.179410 2.809206 4.214670 19 H 4.063338 2.698964 2.169277 3.435262 4.616682 6 7 8 9 10 6 C 0.000000 7 H 2.167826 0.000000 8 H 3.423372 2.488488 0.000000 9 H 2.147126 4.304445 4.987910 0.000000 10 H 1.087671 2.473027 4.306638 2.492469 0.000000 11 O 6.342823 6.846158 5.007623 6.275170 7.350991 12 S 4.977215 5.652482 4.151661 4.923681 5.957178 13 O 4.475411 5.724569 4.743426 3.811711 5.373842 14 C 3.755408 5.330207 4.614548 2.734719 4.648158 15 H 4.080218 5.922589 5.546569 2.503800 4.793479 16 H 4.614914 6.006675 4.923560 3.694673 5.556759 17 C 4.250548 4.631854 2.712155 4.629390 5.336334 18 H 4.923573 5.527136 3.659100 4.935449 6.002984 19 H 4.863610 4.770210 2.461614 5.563713 5.928061 11 12 13 14 15 11 O 0.000000 12 S 1.440045 0.000000 13 O 2.686618 1.551637 0.000000 14 C 3.968208 2.901138 1.729743 0.000000 15 H 4.708921 3.647802 2.192443 1.090440 0.000000 16 H 3.754520 3.038472 2.167080 1.091155 1.824264 17 C 2.813642 2.154038 2.755877 2.795918 3.872838 18 H 2.876138 2.546400 2.897741 2.694365 3.747250 19 H 2.990101 2.682950 3.665503 3.880818 4.954091 16 17 18 19 16 H 0.000000 17 C 2.684127 0.000000 18 H 2.161912 1.089141 0.000000 19 H 3.721860 1.086151 1.774405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032988 0.7077628 0.6000744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4986669747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281929626885E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527626 0.003214446 0.000195049 2 6 0.002618772 0.001830595 0.003700913 3 6 -0.003276596 0.000277170 -0.007492965 4 6 -0.001208665 -0.005127185 -0.007653145 5 6 0.004564762 -0.000113735 0.004157747 6 6 -0.000489677 -0.003584095 0.001436726 7 1 0.000156363 -0.000051629 -0.000023379 8 1 0.000025309 0.000098519 0.000046027 9 1 0.000270394 -0.000083079 0.000116142 10 1 0.000138368 0.000202393 0.000053502 11 8 0.000268754 0.003361591 0.003273077 12 16 -0.023191120 -0.020070092 0.024333714 13 8 -0.035057482 0.023328390 0.032196531 14 6 0.037207118 -0.011535452 -0.031124377 15 1 0.001682848 -0.000679679 -0.001877942 16 1 -0.001545506 0.000680267 0.001015856 17 6 0.020875229 0.008871966 -0.022045143 18 1 -0.001255649 -0.001035348 0.001022836 19 1 0.000744405 0.000414958 -0.001331168 ------------------------------------------------------------------- Cartesian Forces: Max 0.037207118 RMS 0.011932317 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003120356 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15383 # 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 -2.775024 -1.123819 -0.431273 2 6 0 -1.601778 -1.544497 0.158052 3 6 0 -0.648399 -0.594746 0.633310 4 6 0 -0.937398 0.784393 0.500775 5 6 0 -2.154832 1.196075 -0.110062 6 6 0 -3.058797 0.259159 -0.568324 7 1 0 -3.498917 -1.848856 -0.803672 8 1 0 -1.381358 -2.605488 0.260306 9 1 0 -2.357679 2.260792 -0.222102 10 1 0 -3.989462 0.564901 -1.041215 11 8 0 3.205714 -0.636170 -0.138960 12 16 0 1.893548 -0.194931 -0.541187 13 8 0 1.293444 1.248346 -0.425949 14 6 0 0.159847 1.717152 0.729216 15 1 0 0.010675 2.758317 0.435433 16 1 0 0.761121 1.609861 1.635276 17 6 0 0.682186 -1.003290 1.014250 18 1 0 1.142941 -0.515040 1.873288 19 1 0 0.884690 -2.070170 1.064835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378688 0.000000 3 C 2.436348 1.427175 0.000000 4 C 2.808355 2.445933 1.415313 0.000000 5 C 2.422751 2.808645 2.455399 1.422937 0.000000 6 C 1.418428 2.429753 2.825438 2.432936 1.380206 7 H 1.090128 2.148646 3.429746 3.898328 3.399892 8 H 2.148472 1.088459 2.172428 3.427276 3.897091 9 H 3.416653 3.898221 3.436199 2.172442 1.089643 10 H 2.167640 3.404238 3.912993 3.426515 2.152044 11 O 6.007701 4.901556 3.930942 4.426357 5.665104 12 S 4.761353 3.811505 2.828567 3.171595 4.302342 13 O 4.709525 4.064891 2.879196 2.459822 3.463109 14 C 4.246330 3.750721 2.450986 1.458140 2.516674 15 H 4.856159 4.603385 3.422947 2.190774 2.725359 16 H 4.924222 4.208974 2.801960 2.203057 3.423479 17 C 3.749182 2.498493 1.443080 2.466276 3.761643 18 H 4.586073 3.396366 2.180091 2.810716 4.211520 19 H 4.065394 2.698353 2.171048 3.433176 4.613831 6 7 8 9 10 6 C 0.000000 7 H 2.166292 0.000000 8 H 3.421496 2.487689 0.000000 9 H 2.148946 4.304631 4.986642 0.000000 10 H 1.087769 2.474527 4.306685 2.491928 0.000000 11 O 6.342717 6.845766 5.007879 6.273009 7.350319 12 S 4.973194 5.646507 4.144658 4.919890 5.952914 13 O 4.465508 5.718571 4.741049 3.794377 5.362345 14 C 3.764177 5.334108 4.613069 2.745630 4.656058 15 H 4.083501 5.922724 5.544261 2.507784 4.795066 16 H 4.612161 6.004925 4.924422 3.687883 5.551900 17 C 4.253619 4.636964 2.719132 4.628561 5.339331 18 H 4.920920 5.521958 3.652912 4.934596 6.000180 19 H 4.862517 4.770357 2.463494 5.561150 5.927597 11 12 13 14 15 11 O 0.000000 12 S 1.441616 0.000000 13 O 2.700100 1.567308 0.000000 14 C 3.945777 2.876752 1.685000 0.000000 15 H 4.696887 3.636024 2.160437 1.092056 0.000000 16 H 3.764120 3.045760 2.159330 1.092697 1.822566 17 C 2.798725 2.130781 2.741838 2.784760 3.864666 18 H 2.884240 2.548641 2.901494 2.694078 3.750242 19 H 2.982051 2.667138 3.660883 3.870639 4.947155 16 17 18 19 16 H 0.000000 17 C 2.687092 0.000000 18 H 2.172013 1.090243 0.000000 19 H 3.726031 1.087106 1.771644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130303 0.7096689 0.6008267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7464759614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346338145012E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002578026 0.003079819 0.000409159 2 6 0.002527479 0.001631161 0.003761608 3 6 -0.002312525 -0.000419171 -0.008044190 4 6 -0.000305459 -0.004347483 -0.008317038 5 6 0.004502940 -0.000010872 0.004314244 6 6 -0.000467687 -0.003442696 0.001706759 7 1 0.000155039 -0.000057790 -0.000013540 8 1 -0.000002781 0.000078041 0.000055535 9 1 0.000269128 -0.000072659 0.000134043 10 1 0.000150182 0.000217269 0.000063278 11 8 0.000045702 0.003955346 0.003506547 12 16 -0.025058176 -0.021524924 0.026060678 13 8 -0.035287736 0.024505982 0.033074078 14 6 0.037534925 -0.012157088 -0.032053694 15 1 0.001625448 -0.000660587 -0.001805831 16 1 -0.001535757 0.000718828 0.000780266 17 6 0.021078723 0.009113165 -0.022981076 18 1 -0.001201174 -0.001041916 0.000844118 19 1 0.000859755 0.000435577 -0.001494945 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534925 RMS 0.012315872 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 = 0.000007776 at pt 29 Maximum DWI gradient std dev = 0.002780689 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42310 # 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 -2.776289 -1.122348 -0.431007 2 6 0 -1.600561 -1.543755 0.159899 3 6 0 -0.649299 -0.595071 0.629214 4 6 0 -0.937324 0.782397 0.496532 5 6 0 -2.152636 1.196095 -0.107921 6 6 0 -3.059015 0.257519 -0.567412 7 1 0 -3.498048 -1.849208 -0.803702 8 1 0 -1.381471 -2.605118 0.260680 9 1 0 -2.356140 2.260419 -0.221252 10 1 0 -3.988572 0.566205 -1.040792 11 8 0 3.205671 -0.634586 -0.137627 12 16 0 1.888762 -0.199007 -0.536238 13 8 0 1.280590 1.257480 -0.413752 14 6 0 0.178114 1.711150 0.713390 15 1 0 0.019901 2.754507 0.425162 16 1 0 0.752696 1.614054 1.639761 17 6 0 0.692523 -0.998821 1.002761 18 1 0 1.136351 -0.520929 1.877960 19 1 0 0.890036 -2.067604 1.055645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381698 0.000000 3 C 2.434374 1.423081 0.000000 4 C 2.805383 2.442169 1.413499 0.000000 5 C 2.422500 2.807720 2.451870 1.418976 0.000000 6 C 1.415123 2.429127 2.822332 2.430853 1.383322 7 H 1.090029 2.149950 3.426585 3.895287 3.401193 8 H 2.150013 1.088416 2.170757 3.424639 3.896124 9 H 3.415206 3.897167 3.433718 2.170899 1.089515 10 H 2.166259 3.405317 3.910016 3.423480 2.153525 11 O 6.008979 4.900508 3.930699 4.424297 5.662484 12 S 4.756714 3.803726 2.820798 3.164891 4.296820 13 O 4.703419 4.059191 2.871271 2.444068 3.447368 14 C 4.250511 3.750259 2.451601 1.467586 2.524327 15 H 4.856100 4.601230 3.421861 2.193306 2.726305 16 H 4.922368 4.207086 2.804822 2.203359 3.416143 17 C 3.755477 2.503119 1.450185 2.466862 3.761144 18 H 4.582771 3.389484 2.180232 2.811962 4.208246 19 H 4.067626 2.698121 2.172499 3.431378 4.611233 6 7 8 9 10 6 C 0.000000 7 H 2.164921 0.000000 8 H 3.419734 2.486807 0.000000 9 H 2.150690 4.304908 4.985548 0.000000 10 H 1.087865 2.476095 4.306750 2.491353 0.000000 11 O 6.342464 6.845350 5.008345 6.270708 7.349472 12 S 4.968892 5.640250 4.137496 4.916013 5.948376 13 O 4.455974 5.713052 4.739314 3.777400 5.351179 14 C 3.772598 5.337778 4.611661 2.756391 4.663617 15 H 4.086548 5.922859 5.542245 2.511482 4.796409 16 H 4.608789 6.002792 4.925236 3.680492 5.546438 17 C 4.256509 4.641913 2.726230 4.627656 5.342103 18 H 4.918021 5.516638 3.646762 4.933567 5.997150 19 H 4.861637 4.770760 2.465895 5.558769 5.927294 11 12 13 14 15 11 O 0.000000 12 S 1.443215 0.000000 13 O 2.713318 1.583108 0.000000 14 C 3.923367 2.852470 1.640646 0.000000 15 H 4.685276 3.624938 2.129367 1.093938 0.000000 16 H 3.772609 3.051690 2.150055 1.094411 1.820130 17 C 2.783714 2.106943 2.728228 2.773498 3.856619 18 H 2.890950 2.549139 2.904392 2.693811 3.753074 19 H 2.973147 2.650132 3.656207 3.860434 4.940384 16 17 18 19 16 H 0.000000 17 C 2.690075 0.000000 18 H 2.182219 1.091484 0.000000 19 H 3.730236 1.088166 1.768920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227969 0.7116372 0.6015796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0052788980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410738595744E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002485900 0.002781402 0.000688596 2 6 0.002312094 0.001322507 0.003641082 3 6 -0.001093756 -0.000999283 -0.008420331 4 6 0.000771993 -0.003492074 -0.008748975 5 6 0.004271497 0.000080689 0.004267823 6 6 -0.000401347 -0.003080151 0.001982581 7 1 0.000141736 -0.000058710 0.000007001 8 1 -0.000035130 0.000051951 0.000073299 9 1 0.000256780 -0.000058598 0.000157667 10 1 0.000153744 0.000224071 0.000082756 11 8 -0.000312519 0.004596512 0.003647345 12 16 -0.026335688 -0.022221629 0.027085863 13 8 -0.033287280 0.024328129 0.032058990 14 6 0.035655271 -0.011977219 -0.031148447 15 1 0.001477388 -0.000598586 -0.001654091 16 1 -0.001435547 0.000710597 0.000504531 17 6 0.020466214 0.008959107 -0.023210268 18 1 -0.001073654 -0.001005332 0.000604038 19 1 0.000954104 0.000436617 -0.001619459 ------------------------------------------------------------------- Cartesian Forces: Max 0.035655271 RMS 0.012116267 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= -0.0011066875 Current lowest Hessian eigenvalue = 0.0002118701 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002570084 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69235 # 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 -2.777537 -1.120990 -0.430567 2 6 0 -1.599418 -1.543156 0.161734 3 6 0 -0.649567 -0.595678 0.624750 4 6 0 -0.936666 0.780746 0.491909 5 6 0 -2.150485 1.196157 -0.105745 6 6 0 -3.059198 0.256032 -0.566310 7 1 0 -3.497252 -1.849563 -0.803567 8 1 0 -1.381792 -2.604900 0.261211 9 1 0 -2.354625 2.260118 -0.220190 10 1 0 -3.987645 0.567593 -1.040195 11 8 0 3.205464 -0.632663 -0.136184 12 16 0 1.883541 -0.203362 -0.530908 13 8 0 1.268289 1.266757 -0.401701 14 6 0 0.195786 1.705161 0.697712 15 1 0 0.028422 2.750995 0.415538 16 1 0 0.744630 1.618297 1.642707 17 6 0 0.702888 -0.994298 0.990737 18 1 0 1.130379 -0.526803 1.881264 19 1 0 0.896146 -2.064963 1.045357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384561 0.000000 3 C 2.432674 1.419265 0.000000 4 C 2.802921 2.439011 1.412309 0.000000 5 C 2.422370 2.806966 2.448888 1.415314 0.000000 6 C 1.412073 2.428597 2.819638 2.429052 1.386260 7 H 1.089925 2.151155 3.423686 3.892734 3.402521 8 H 2.151429 1.088374 2.169168 3.422566 3.895328 9 H 3.413943 3.896293 3.431722 2.169386 1.089396 10 H 2.165022 3.406394 3.907429 3.420708 2.154866 11 O 6.010110 4.899453 3.929587 4.421478 5.659656 12 S 4.751606 3.795498 2.811778 3.157244 4.291012 13 O 4.697965 4.054234 2.863640 2.428286 3.432286 14 C 4.254502 3.749878 2.452306 1.476260 2.531722 15 H 4.856086 4.599349 3.421062 2.195247 2.727067 16 H 4.920144 4.205071 2.807437 2.202858 3.408368 17 C 3.761583 2.507808 1.456701 2.467336 3.760599 18 H 4.579238 3.382535 2.179857 2.812946 4.204862 19 H 4.070059 2.698316 2.173692 3.429805 4.608894 6 7 8 9 10 6 C 0.000000 7 H 2.163726 0.000000 8 H 3.418101 2.485851 0.000000 9 H 2.152343 4.305276 4.984631 0.000000 10 H 1.087957 2.477725 4.306836 2.490743 0.000000 11 O 6.341986 6.844899 5.009048 6.268161 7.348378 12 S 4.964169 5.633583 4.130041 4.911958 5.943447 13 O 4.446999 5.708180 4.738366 3.761013 5.340537 14 C 3.780561 5.341201 4.610413 2.766789 4.670703 15 H 4.089287 5.922983 5.540590 2.514762 4.797416 16 H 4.604848 6.000322 4.926012 3.672561 5.540430 17 C 4.259227 4.646738 2.733521 4.626657 5.344650 18 H 4.914875 5.511168 3.640613 4.932371 5.993895 19 H 4.860991 4.771463 2.468891 5.556568 5.927165 11 12 13 14 15 11 O 0.000000 12 S 1.444848 0.000000 13 O 2.725976 1.598900 0.000000 14 C 3.901150 2.828513 1.597238 0.000000 15 H 4.674092 3.614617 2.099551 1.096086 0.000000 16 H 3.779812 3.056168 2.139487 1.096262 1.817114 17 C 2.768324 2.082049 2.714946 2.762263 3.848764 18 H 2.896081 2.547634 2.906511 2.693681 3.755878 19 H 2.963187 2.631562 3.651415 3.850350 4.933870 16 17 18 19 16 H 0.000000 17 C 2.693039 0.000000 18 H 2.192524 1.092858 0.000000 19 H 3.734459 1.089337 1.766222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326855 0.7136974 0.6023452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2768568427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471985191805E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002274716 0.002373967 0.001020972 2 6 0.002023382 0.000945880 0.003366953 3 6 0.000222970 -0.001398528 -0.008668048 4 6 0.001855361 -0.002711170 -0.008953839 5 6 0.003920387 0.000147669 0.004042656 6 6 -0.000299954 -0.002560443 0.002254316 7 1 0.000116917 -0.000053631 0.000039363 8 1 -0.000067765 0.000023423 0.000099659 9 1 0.000234999 -0.000042930 0.000187821 10 1 0.000148198 0.000222353 0.000112722 11 8 -0.000775177 0.005262697 0.003722621 12 16 -0.026968480 -0.022258531 0.027338861 13 8 -0.029077582 0.022841118 0.029087422 14 6 0.031654183 -0.010861776 -0.028333839 15 1 0.001246754 -0.000493715 -0.001434178 16 1 -0.001267234 0.000662110 0.000244101 17 6 0.019188563 0.008426394 -0.022774472 18 1 -0.000894966 -0.000939736 0.000338646 19 1 0.001014159 0.000414849 -0.001691737 ------------------------------------------------------------------- Cartesian Forces: Max 0.031654183 RMS 0.011361707 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002595183 at pt 36 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96157 # 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 -2.778769 -1.119742 -0.429872 2 6 0 -1.598328 -1.542721 0.163571 3 6 0 -0.649097 -0.596533 0.619685 4 6 0 -0.935335 0.779336 0.486730 5 6 0 -2.148333 1.196255 -0.103510 6 6 0 -3.059335 0.254716 -0.564933 7 1 0 -3.496578 -1.849898 -0.803146 8 1 0 -1.382362 -2.604855 0.262012 9 1 0 -2.353123 2.259891 -0.218780 10 1 0 -3.986691 0.569090 -1.039288 11 8 0 3.205018 -0.630239 -0.134560 12 16 0 1.877687 -0.208138 -0.525033 13 8 0 1.256919 1.276140 -0.390029 14 6 0 0.212514 1.699437 0.682484 15 1 0 0.036042 2.747935 0.406590 16 1 0 0.736953 1.622572 1.644286 17 6 0 0.713476 -0.989696 0.977838 18 1 0 1.125094 -0.532809 1.883093 19 1 0 0.903181 -2.062262 1.033653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387273 0.000000 3 C 2.431218 1.415751 0.000000 4 C 2.800876 2.436378 1.411603 0.000000 5 C 2.422355 2.806390 2.446387 1.411939 0.000000 6 C 1.409289 2.428175 2.817302 2.427468 1.389004 7 H 1.089821 2.152267 3.421041 3.890581 3.403866 8 H 2.152722 1.088330 2.167710 3.420976 3.894709 9 H 3.412866 3.895608 3.430143 2.167927 1.089287 10 H 2.163936 3.407476 3.905176 3.418144 2.156055 11 O 6.011034 4.898331 3.927369 4.417627 5.656449 12 S 4.745805 3.786551 2.801048 3.148311 4.284722 13 O 4.693465 4.050294 2.856453 2.412777 3.418218 14 C 4.258272 3.749668 2.453120 1.484069 2.538617 15 H 4.856105 4.597820 3.420569 2.196674 2.727528 16 H 4.917593 4.202991 2.809870 2.201710 3.400208 17 C 3.767537 2.512629 1.462688 2.467638 3.760007 18 H 4.575417 3.375456 2.178994 2.813702 4.201378 19 H 4.072715 2.698984 2.174695 3.428402 4.606823 6 7 8 9 10 6 C 0.000000 7 H 2.162713 0.000000 8 H 3.416609 2.484840 0.000000 9 H 2.153900 4.305733 4.983903 0.000000 10 H 1.088041 2.479411 4.306952 2.490098 0.000000 11 O 6.341174 6.844411 5.010033 6.265211 7.346946 12 S 4.958832 5.626317 4.122088 4.907617 5.937969 13 O 4.438913 5.704254 4.738468 3.745596 5.330750 14 C 3.787910 5.344365 4.609486 2.776486 4.677126 15 H 4.091620 5.923085 5.539416 2.517416 4.797948 16 H 4.600378 5.997562 4.926796 3.664117 5.533914 17 C 4.261785 4.651495 2.741110 4.625553 5.346979 18 H 4.911463 5.505493 3.634366 4.931027 5.990396 19 H 4.860596 4.772505 2.472559 5.554557 5.927221 11 12 13 14 15 11 O 0.000000 12 S 1.446529 0.000000 13 O 2.737634 1.614515 0.000000 14 C 3.879438 2.805306 1.555714 0.000000 15 H 4.663402 3.605266 2.071551 1.098457 0.000000 16 H 3.785604 3.059202 2.128102 1.098183 1.813728 17 C 2.752166 2.055442 2.701926 2.751297 3.841241 18 H 2.899397 2.543792 2.908050 2.693917 3.758906 19 H 2.951925 2.610926 3.646495 3.840667 4.927792 16 17 18 19 16 H 0.000000 17 C 2.696043 0.000000 18 H 2.203032 1.094377 0.000000 19 H 3.738784 1.090642 1.763525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427637 0.7158870 0.6031350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5616272546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527184184526E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967640 0.001905535 0.001394784 2 6 0.001708167 0.000539473 0.002959598 3 6 0.001507797 -0.001598727 -0.008817071 4 6 0.002796000 -0.002086057 -0.008920481 5 6 0.003481576 0.000180064 0.003656666 6 6 -0.000175928 -0.001946064 0.002508887 7 1 0.000080901 -0.000042316 0.000085386 8 1 -0.000096677 -0.000004702 0.000133948 9 1 0.000204819 -0.000027259 0.000224518 10 1 0.000132297 0.000211380 0.000153741 11 8 -0.001302461 0.005927681 0.003762833 12 16 -0.026860922 -0.021711779 0.026687172 13 8 -0.022818100 0.020165597 0.024240167 14 6 0.025742712 -0.008766753 -0.023674411 15 1 0.000947919 -0.000351278 -0.001158782 16 1 -0.001056332 0.000582931 0.000043611 17 6 0.017337013 0.007514769 -0.021660264 18 1 -0.000687160 -0.000858820 0.000078851 19 1 0.001026021 0.000366325 -0.001699153 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860922 RMS 0.010120281 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002956679 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23072 # 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 -2.779985 -1.118602 -0.428787 2 6 0 -1.597258 -1.542486 0.165414 3 6 0 -0.647704 -0.597617 0.613646 4 6 0 -0.933199 0.778051 0.480742 5 6 0 -2.146127 1.196379 -0.101195 6 6 0 -3.059409 0.253600 -0.563146 7 1 0 -3.496121 -1.850176 -0.802206 8 1 0 -1.383237 -2.605020 0.263260 9 1 0 -2.351629 2.259744 -0.216795 10 1 0 -3.985748 0.570725 -1.037837 11 8 0 3.204218 -0.627047 -0.132624 12 16 0 1.870922 -0.213556 -0.518411 13 8 0 1.247157 1.285574 -0.379155 14 6 0 0.227676 1.694420 0.668254 15 1 0 0.042398 2.745582 0.398461 16 1 0 0.729647 1.626898 1.644772 17 6 0 0.724506 -0.985029 0.963642 18 1 0 1.120597 -0.539206 1.883270 19 1 0 0.911318 -2.059577 1.020099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389818 0.000000 3 C 2.429962 1.412566 0.000000 4 C 2.799135 2.434193 1.411253 0.000000 5 C 2.422443 2.806014 2.444318 1.408844 0.000000 6 C 1.406794 2.427881 2.815268 2.426009 1.391515 7 H 1.089722 2.153287 3.418629 3.888715 3.405201 8 H 2.153897 1.088282 2.166436 3.419796 3.894285 9 H 3.411987 3.895139 3.428922 2.166544 1.089193 10 H 2.163014 3.408571 3.903199 3.415717 2.157069 11 O 6.011657 4.897042 3.923657 4.412339 5.652615 12 S 4.738995 3.776498 2.787926 3.137624 4.277693 13 O 4.690458 4.047860 2.850011 2.398115 3.405817 14 C 4.261762 3.749772 2.454120 1.490813 2.544609 15 H 4.856140 4.596771 3.420456 2.197666 2.727513 16 H 4.914767 4.200950 2.812255 2.200128 3.391728 17 C 3.773348 2.517641 1.468177 2.467718 3.759381 18 H 4.571198 3.368136 2.177670 2.814309 4.197838 19 H 4.075588 2.700153 2.175564 3.427139 4.605053 6 7 8 9 10 6 C 0.000000 7 H 2.161884 0.000000 8 H 3.415290 2.483805 0.000000 9 H 2.155348 4.306276 4.983389 0.000000 10 H 1.088119 2.481132 4.307118 2.489426 0.000000 11 O 6.339867 6.843897 5.011371 6.261636 7.345044 12 S 4.952615 5.618204 4.113351 4.902868 5.931735 13 O 4.432306 5.701806 4.740084 3.731840 5.322421 14 C 3.794369 5.347250 4.609148 2.784909 4.682561 15 H 4.093393 5.923150 5.538922 2.519115 4.797803 16 H 4.595410 5.994569 4.927675 3.655159 5.526920 17 C 4.264188 4.656221 2.749088 4.624347 5.349092 18 H 4.907744 5.499502 3.627838 4.929579 5.986616 19 H 4.860466 4.773905 2.476953 5.552771 5.927465 11 12 13 14 15 11 O 0.000000 12 S 1.448270 0.000000 13 O 2.747542 1.629682 0.000000 14 C 3.858810 2.783667 1.517749 0.000000 15 H 4.653363 3.597312 2.046401 1.100935 0.000000 16 H 3.789842 3.060905 2.116743 1.100055 1.810264 17 C 2.734761 2.026307 2.689220 2.741084 3.834339 18 H 2.900521 2.537146 2.909366 2.694932 3.762579 19 H 2.939098 2.587594 3.641529 3.831926 4.922500 16 17 18 19 16 H 0.000000 17 C 2.699282 0.000000 18 H 2.213985 1.096067 0.000000 19 H 3.743437 1.092126 1.760793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530373 0.7182531 0.6039589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8570731634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574036910797E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 -0.001590484 0.001419067 0.001795867 2 6 0.001410923 0.000140213 0.002429768 3 6 0.002636472 -0.001611004 -0.008868259 4 6 0.003469637 -0.001635462 -0.008616650 5 6 0.002972467 0.000172298 0.003122227 6 6 -0.000048767 -0.001303019 0.002726211 7 1 0.000033845 -0.000025360 0.000147775 8 1 -0.000117435 -0.000029648 0.000173531 9 1 0.000166632 -0.000012943 0.000265938 10 1 0.000104005 0.000189816 0.000206042 11 8 -0.001841231 0.006555476 0.003800104 12 16 -0.025856601 -0.020596108 0.024912685 13 8 -0.015007125 0.016568935 0.017943055 14 6 0.018451738 -0.005839187 -0.017569616 15 1 0.000608046 -0.000186231 -0.000847778 16 1 -0.000829442 0.000485231 -0.000068750 17 6 0.014937332 0.006197444 -0.019779657 18 1 -0.000473568 -0.000775238 -0.000145617 19 1 0.000973555 0.000285720 -0.001626877 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856601 RMS 0.008542299 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003684176 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49965 # 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 -2.781169 -1.117584 -0.427081 2 6 0 -1.596151 -1.542517 0.167214 3 6 0 -0.645108 -0.598919 0.606101 4 6 0 -0.930091 0.776775 0.473639 5 6 0 -2.143828 1.196510 -0.098814 6 6 0 -3.059403 0.252738 -0.560749 7 1 0 -3.496083 -1.850328 -0.800294 8 1 0 -1.384479 -2.605453 0.265227 9 1 0 -2.350186 2.259693 -0.213889 10 1 0 -3.984930 0.572490 -1.035430 11 8 0 3.202889 -0.622674 -0.130167 12 16 0 1.862940 -0.219885 -0.510906 13 8 0 1.240166 1.294913 -0.369786 14 6 0 0.240213 1.690837 0.655956 15 1 0 0.046882 2.744334 0.391492 16 1 0 0.722693 1.631309 1.644570 17 6 0 0.736035 -0.980497 0.947840 18 1 0 1.117051 -0.546390 1.881566 19 1 0 0.920558 -2.057179 1.004331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392129 0.000000 3 C 2.428834 1.409781 0.000000 4 C 2.797567 2.432416 1.411133 0.000000 5 C 2.422600 2.805885 2.442669 1.406072 0.000000 6 C 1.404657 2.427751 2.813482 2.424572 1.393689 7 H 1.089635 2.154196 3.416435 3.887016 3.406448 8 H 2.154946 1.088231 2.165421 3.418973 3.894106 9 H 3.411333 3.894946 3.428022 2.165273 1.089120 10 H 2.162286 3.409673 3.901440 3.413366 2.157848 11 O 6.011826 4.895440 3.917874 4.405061 5.647814 12 S 4.730818 3.764905 2.771583 3.124689 4.269682 13 O 4.689835 4.047723 2.844856 2.385340 3.396251 14 C 4.264850 3.750423 2.455455 1.496115 2.549057 15 H 4.856166 4.596406 3.420855 2.198298 2.726788 16 H 4.911740 4.199141 2.814820 2.198408 3.383102 17 C 3.778878 2.522763 1.473073 2.467559 3.758784 18 H 4.566424 3.360466 2.175953 2.814927 4.194394 19 H 4.078549 2.701752 2.176332 3.426052 4.603681 6 7 8 9 10 6 C 0.000000 7 H 2.161240 0.000000 8 H 3.414215 2.482825 0.000000 9 H 2.156657 4.306881 4.983151 0.000000 10 H 1.088193 2.482803 4.307364 2.488769 0.000000 11 O 6.337827 6.843423 5.013152 6.257131 7.342525 12 S 4.945232 5.609030 4.103541 4.897648 5.924573 13 O 4.428193 5.701748 4.743928 3.720985 5.316634 14 C 3.799470 5.349806 4.609816 2.791128 4.686505 15 H 4.094366 5.923165 5.539401 2.519385 4.796721 16 H 4.590005 5.991429 4.928784 3.645726 5.519530 17 C 4.266387 4.660836 2.757357 4.623116 5.350948 18 H 4.903700 5.493053 3.620765 4.928160 5.982556 19 H 4.860584 4.775581 2.481949 5.551325 5.927866 11 12 13 14 15 11 O 0.000000 12 S 1.450057 0.000000 13 O 2.754422 1.643890 0.000000 14 C 3.840283 2.765079 1.486206 0.000000 15 H 4.644271 3.591515 2.025905 1.103257 0.000000 16 H 3.792295 3.061561 2.106791 1.101675 1.807138 17 C 2.715788 1.994087 2.677270 2.732592 3.828684 18 H 2.898897 2.527227 2.911037 2.697433 3.767552 19 H 2.924710 2.561187 3.636876 3.825161 4.918680 16 17 18 19 16 H 0.000000 17 C 2.703173 0.000000 18 H 2.225771 1.097937 0.000000 19 H 3.748866 1.093839 1.758020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632998 0.7208316 0.6048154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1532628959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611506956191E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187026 0.000960473 0.002194686 2 6 0.001177126 -0.000208424 0.001787932 3 6 0.003448180 -0.001466566 -0.008773292 4 6 0.003785499 -0.001319658 -0.008007855 5 6 0.002415869 0.000127903 0.002464607 6 6 0.000047724 -0.000717149 0.002875619 7 1 -0.000023087 -0.000005313 0.000228304 8 1 -0.000124673 -0.000048199 0.000210874 9 1 0.000121368 -0.000001630 0.000305476 10 1 0.000061185 0.000156302 0.000268006 11 8 -0.002311081 0.007088261 0.003864110 12 16 -0.023757316 -0.018845883 0.021746930 13 8 -0.006859342 0.012616118 0.011323105 14 6 0.010988470 -0.002602173 -0.011098246 15 1 0.000280075 -0.000029621 -0.000541110 16 1 -0.000615295 0.000385616 -0.000091929 17 6 0.011996467 0.004442366 -0.016998363 18 1 -0.000284283 -0.000700736 -0.000299541 19 1 0.000840140 0.000168313 -0.001459313 ------------------------------------------------------------------- Cartesian Forces: Max 0.023757316 RMS 0.006894171 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 = 0.000004937 at pt 33 Maximum DWI gradient std dev = 0.004421341 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26849 NET REACTION COORDINATE UP TO THIS POINT = 3.76814 # 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 -2.782284 -1.116733 -0.424456 2 6 0 -1.594929 -1.542896 0.168786 3 6 0 -0.641103 -0.600387 0.596560 4 6 0 -0.925914 0.775443 0.465265 5 6 0 -2.141468 1.196622 -0.096494 6 6 0 -3.059332 0.252185 -0.557529 7 1 0 -3.496823 -1.850270 -0.796648 8 1 0 -1.386066 -2.606208 0.268168 9 1 0 -2.348938 2.259745 -0.209693 10 1 0 -3.984523 0.574263 -1.031455 11 8 0 3.200850 -0.616626 -0.126907 12 16 0 1.853698 -0.227222 -0.502793 13 8 0 1.237373 1.303872 -0.362677 14 6 0 0.248936 1.689529 0.646645 15 1 0 0.048863 2.744600 0.386100 16 1 0 0.716117 1.635833 1.644169 17 6 0 0.747497 -0.976779 0.930917 18 1 0 1.114555 -0.554838 1.878022 19 1 0 0.930192 -2.055759 0.986734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394046 0.000000 3 C 2.427702 1.407514 0.000000 4 C 2.796075 2.431085 1.411121 0.000000 5 C 2.422769 2.806071 2.441447 1.403758 0.000000 6 C 1.402996 2.427823 2.811873 2.423092 1.395344 7 H 1.089573 2.154935 3.414435 3.885404 3.407455 8 H 2.155849 1.088178 2.164746 3.418500 3.894242 9 H 3.410940 3.895107 3.427405 2.164190 1.089077 10 H 2.161780 3.410733 3.899832 3.411119 2.158317 11 O 6.011367 4.893353 3.909511 4.395305 5.641734 12 S 4.721196 3.751672 2.751702 3.109457 4.260724 13 O 4.692631 4.050737 2.841657 2.375824 3.391007 14 C 4.267394 3.751900 2.457315 1.499575 2.551322 15 H 4.856158 4.596944 3.421883 2.198644 2.725194 16 H 4.908628 4.197857 2.817839 2.196896 3.374701 17 C 3.783645 2.527506 1.477050 2.467269 3.758373 18 H 4.560973 3.352468 2.174064 2.815855 4.191421 19 H 4.081140 2.703387 2.176996 3.425312 4.602875 6 7 8 9 10 6 C 0.000000 7 H 2.160762 0.000000 8 H 3.413503 2.482049 0.000000 9 H 2.157764 4.307479 4.983269 0.000000 10 H 1.088264 2.484219 4.307713 2.488228 0.000000 11 O 6.334836 6.843190 5.015408 6.251441 7.339347 12 S 4.936668 5.598992 4.092680 4.892144 5.916645 13 O 4.427831 5.705221 4.750697 3.714664 5.314865 14 C 3.802713 5.352007 4.611922 2.794174 4.688497 15 H 4.094318 5.923141 5.541125 2.517837 4.794582 16 H 4.584317 5.988269 4.930260 3.636019 5.511979 17 C 4.268227 4.664945 2.765205 4.622120 5.352443 18 H 4.899440 5.486055 3.612873 4.927090 5.978337 19 H 4.860828 4.777147 2.486842 5.550469 5.928282 11 12 13 14 15 11 O 0.000000 12 S 1.451807 0.000000 13 O 2.756655 1.656424 0.000000 14 C 3.824988 2.751437 1.464401 0.000000 15 H 4.636382 3.588772 2.012193 1.105028 0.000000 16 H 3.792649 3.061783 2.099843 1.102813 1.804807 17 C 2.695857 1.959858 2.667347 2.727375 3.825386 18 H 2.894164 2.514348 2.913867 2.702363 3.774628 19 H 2.909842 2.532804 3.633509 3.821904 4.917412 16 17 18 19 16 H 0.000000 17 C 2.708405 0.000000 18 H 2.238857 1.099898 0.000000 19 H 3.755782 1.095760 1.755319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728996 0.7235846 0.6056695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4280521964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640408091823E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843294 0.000580263 0.002526702 2 6 0.001036057 -0.000455530 0.001072828 3 6 0.003738835 -0.001222387 -0.008414218 4 6 0.003729236 -0.001054593 -0.007132463 5 6 0.001876634 0.000067068 0.001760506 6 6 0.000066396 -0.000295960 0.002926451 7 1 -0.000084513 0.000012036 0.000320975 8 1 -0.000113627 -0.000056892 0.000229686 9 1 0.000074116 0.000004283 0.000327916 10 1 0.000005649 0.000112834 0.000332901 11 8 -0.002601551 0.007446021 0.003959825 12 16 -0.020506088 -0.016392463 0.017153937 13 8 -0.000331323 0.009164760 0.006194669 14 6 0.005223308 0.000003328 -0.006006087 15 1 0.000042478 0.000077181 -0.000305963 16 1 -0.000443393 0.000304415 -0.000063859 17 6 0.008662972 0.002326964 -0.013340068 18 1 -0.000157070 -0.000642893 -0.000345809 19 1 0.000625178 0.000021563 -0.001197926 ------------------------------------------------------------------- Cartesian Forces: Max 0.020506088 RMS 0.005438842 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004162100 at pt 35 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 = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.03621 # 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 -2.783352 -1.116101 -0.420681 2 6 0 -1.593509 -1.543659 0.169789 3 6 0 -0.635927 -0.601921 0.585005 4 6 0 -0.920786 0.774105 0.455763 5 6 0 -2.139115 1.196689 -0.094461 6 6 0 -3.059293 0.251911 -0.553353 7 1 0 -3.498801 -1.849973 -0.790378 8 1 0 -1.387785 -2.607265 0.271987 9 1 0 -2.348072 2.259873 -0.204168 10 1 0 -3.984977 0.575795 -1.025246 11 8 0 3.198045 -0.608527 -0.122580 12 16 0 1.843704 -0.235246 -0.495009 13 8 0 1.239304 1.312300 -0.357655 14 6 0 0.253921 1.690653 0.640243 15 1 0 0.048524 2.746347 0.382052 16 1 0 0.709873 1.640566 1.643844 17 6 0 0.757542 -0.975060 0.914597 18 1 0 1.112697 -0.564991 1.873504 19 1 0 0.938523 -2.056391 0.968932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395417 0.000000 3 C 2.426359 1.405787 0.000000 4 C 2.794671 2.430302 1.411133 0.000000 5 C 2.422903 2.806603 2.440542 1.402016 0.000000 6 C 1.401856 2.428071 2.810264 2.421614 1.396393 7 H 1.089546 2.155431 3.412529 3.883918 3.408107 8 H 2.156610 1.088129 2.164411 3.418410 3.894720 9 H 3.410798 3.895647 3.426967 2.163369 1.089064 10 H 2.161460 3.411643 3.898211 3.409103 2.158489 11 O 6.010292 4.890699 3.898726 4.383026 5.634259 12 S 4.710741 3.737423 2.729368 3.092759 4.251320 13 O 4.699241 4.057035 2.840659 2.370082 3.390627 14 C 4.269479 3.754344 2.459832 1.501342 2.551550 15 H 4.856172 4.598422 3.423531 2.198803 2.722915 16 H 4.905517 4.197344 2.821536 2.195754 3.366818 17 C 3.786924 2.530906 1.479737 2.467163 3.758366 18 H 4.554800 3.344247 2.172390 2.817484 4.189353 19 H 4.082588 2.704202 2.177562 3.425213 4.602737 6 7 8 9 10 6 C 0.000000 7 H 2.160385 0.000000 8 H 3.413212 2.481632 0.000000 9 H 2.158628 4.307976 4.983765 0.000000 10 H 1.088336 2.485132 4.308142 2.487919 0.000000 11 O 6.330892 6.843602 5.018015 6.244501 7.335750 12 S 4.927484 5.589002 4.081333 4.886839 5.908676 13 O 4.431778 5.712867 4.760361 3.713586 5.318009 14 C 3.804212 5.354029 4.615507 2.794174 4.688817 15 H 4.093375 5.923197 5.544029 2.514754 4.791754 16 H 4.578498 5.985168 4.932163 3.626254 5.504488 17 C 4.269492 4.667855 2.771185 4.621826 5.353469 18 H 4.895146 5.478445 3.603908 4.926814 5.974146 19 H 4.860879 4.777826 2.490161 5.550497 5.928406 11 12 13 14 15 11 O 0.000000 12 S 1.453369 0.000000 13 O 2.753453 1.667052 0.000000 14 C 3.812610 2.743226 1.452560 0.000000 15 H 4.629181 3.589123 2.005396 1.106047 0.000000 16 H 3.790735 3.062504 2.096199 1.103457 1.803400 17 C 2.676964 1.927190 2.661341 2.726707 3.825596 18 H 2.887027 2.500592 2.918617 2.710416 3.784422 19 H 2.897094 2.505803 3.632958 3.823226 4.919637 16 17 18 19 16 H 0.000000 17 C 2.715801 0.000000 18 H 2.253773 1.101724 0.000000 19 H 3.765007 1.097717 1.752959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809796 0.7263757 0.6064551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6580803996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662669593701E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666472 0.000302483 0.002707619 2 6 0.000945137 -0.000576404 0.000366228 3 6 0.003414131 -0.000961232 -0.007650493 4 6 0.003404123 -0.000781431 -0.006156535 5 6 0.001447454 0.000017633 0.001123167 6 6 -0.000020126 -0.000093808 0.002885685 7 1 -0.000140145 0.000021027 0.000405137 8 1 -0.000085780 -0.000055128 0.000210400 9 1 0.000036133 0.000003240 0.000314769 10 1 -0.000052145 0.000068853 0.000389555 11 8 -0.002634285 0.007573604 0.004030749 12 16 -0.016473567 -0.013374627 0.011786633 13 8 0.003378199 0.006713204 0.003581897 14 6 0.002208055 0.001305128 -0.003293639 15 1 -0.000059184 0.000117694 -0.000192593 16 1 -0.000328616 0.000251351 -0.000039771 17 6 0.005370437 0.000187342 -0.009295684 18 1 -0.000112327 -0.000597661 -0.000285826 19 1 0.000368978 -0.000121268 -0.000887299 ------------------------------------------------------------------- Cartesian Forces: Max 0.016473567 RMS 0.004221913 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003465994 at pt 36 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 = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.30440 # 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 -2.784612 -1.115715 -0.415672 2 6 0 -1.591897 -1.544776 0.169854 3 6 0 -0.630298 -0.603461 0.571971 4 6 0 -0.914911 0.772878 0.445289 5 6 0 -2.136744 1.196706 -0.092908 6 6 0 -3.059495 0.251768 -0.548100 7 1 0 -3.502459 -1.849520 -0.780837 8 1 0 -1.389298 -2.608553 0.275971 9 1 0 -2.347597 2.260001 -0.197838 10 1 0 -3.986748 0.576921 -1.016194 11 8 0 3.194588 -0.598090 -0.116983 12 16 0 1.833705 -0.243395 -0.488645 13 8 0 1.245264 1.320323 -0.353429 14 6 0 0.256832 1.693378 0.635259 15 1 0 0.047123 2.748985 0.378063 16 1 0 0.703699 1.645710 1.643461 17 6 0 0.764839 -0.976417 0.900803 18 1 0 1.110454 -0.577198 1.869406 19 1 0 0.943761 -2.059962 0.952770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424647 1.404438 0.000000 4 C 2.793532 2.430164 1.411157 0.000000 5 C 2.423056 2.807423 2.439681 1.400772 0.000000 6 C 1.401110 2.428348 2.808376 2.420252 1.396988 7 H 1.089550 2.155673 3.410581 3.882752 3.408506 8 H 2.157275 1.088085 2.164275 3.418740 3.895477 9 H 3.410849 3.896486 3.426534 2.162807 1.089066 10 H 2.161197 3.412274 3.896322 3.407420 2.158496 11 O 6.008992 4.887631 3.886443 4.368487 5.625386 12 S 4.700545 3.723166 2.706634 3.075701 4.242047 13 O 4.709358 4.065969 2.841662 2.367277 3.394278 14 C 4.271515 3.757665 2.463022 1.502128 2.550709 15 H 4.856402 4.600665 3.425696 2.198869 2.720415 16 H 4.902429 4.197675 2.826024 2.194846 3.359271 17 C 3.788286 2.532098 1.481092 2.467607 3.758870 18 H 4.547870 3.335774 2.171231 2.820092 4.188282 19 H 4.082279 2.703320 2.178088 3.425957 4.603134 6 7 8 9 10 6 C 0.000000 7 H 2.160045 0.000000 8 H 3.413223 2.481617 0.000000 9 H 2.159278 4.308335 4.984540 0.000000 10 H 1.088409 2.485467 4.308559 2.487826 0.000000 11 O 6.326269 6.845233 5.020795 6.236267 7.332176 12 S 4.918550 5.580292 4.070179 4.882094 5.901601 13 O 4.439668 5.724635 4.772119 3.716968 5.325960 14 C 3.804813 5.356279 4.620112 2.792519 4.688469 15 H 4.092059 5.923583 5.547696 2.511066 4.788938 16 H 4.572488 5.982108 4.934512 3.616372 5.496942 17 C 4.270045 4.669052 2.773911 4.622626 5.353999 18 H 4.890808 5.470060 3.593633 4.927607 5.969937 19 H 4.860326 4.776877 2.490416 5.551488 5.927891 11 12 13 14 15 11 O 0.000000 12 S 1.454628 0.000000 13 O 2.745192 1.676234 0.000000 14 C 3.800934 2.738755 1.446953 0.000000 15 H 4.621094 3.591294 2.002922 1.106541 0.000000 16 H 3.786598 3.064556 2.094455 1.103827 1.802648 17 C 2.661335 1.900096 2.660625 2.730639 3.829751 18 H 2.879200 2.488960 2.925706 2.721637 3.797140 19 H 2.889232 2.483867 3.636398 3.828870 4.925466 16 17 18 19 16 H 0.000000 17 C 2.725955 0.000000 18 H 2.271083 1.103186 0.000000 19 H 3.777127 1.099447 1.751170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871859 0.7290449 0.6071069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8352890503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679964252646E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702407 0.000108670 0.002694741 2 6 0.000793010 -0.000596812 -0.000240359 3 6 0.002642766 -0.000758178 -0.006460233 4 6 0.002949463 -0.000532795 -0.005236686 5 6 0.001156917 -0.000015459 0.000602736 6 6 -0.000194650 -0.000045446 0.002799956 7 1 -0.000181195 0.000023201 0.000454251 8 1 -0.000051795 -0.000047801 0.000147600 9 1 0.000017980 -0.000002520 0.000259569 10 1 -0.000099236 0.000036805 0.000429439 11 8 -0.002422568 0.007467226 0.003980149 12 16 -0.012345092 -0.010208605 0.006830323 13 8 0.004897009 0.004981903 0.002732955 14 6 0.001185201 0.001513271 -0.002295476 15 1 -0.000058115 0.000108854 -0.000178189 16 1 -0.000258510 0.000214477 -0.000038349 17 6 0.002656019 -0.001479728 -0.005702106 18 1 -0.000123585 -0.000548820 -0.000181356 19 1 0.000138788 -0.000218246 -0.000598964 ------------------------------------------------------------------- Cartesian Forces: Max 0.012345092 RMS 0.003226231 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003492949 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57263 # 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 -2.786508 -1.115588 -0.409569 2 6 0 -1.590355 -1.546172 0.168735 3 6 0 -0.625151 -0.605052 0.558567 4 6 0 -0.908579 0.771800 0.434052 5 6 0 -2.134293 1.196658 -0.092027 6 6 0 -3.060229 0.251630 -0.541666 7 1 0 -3.508094 -1.849002 -0.768148 8 1 0 -1.390369 -2.610001 0.278845 9 1 0 -2.347198 2.260042 -0.191841 10 1 0 -3.990148 0.577731 -1.003954 11 8 0 3.190782 -0.585260 -0.110133 12 16 0 1.824457 -0.251067 -0.484360 13 8 0 1.254353 1.327796 -0.348886 14 6 0 0.259272 1.696571 0.630316 15 1 0 0.046078 2.751689 0.372724 16 1 0 0.697407 1.651224 1.642766 17 6 0 0.768765 -0.981066 0.890518 18 1 0 1.107017 -0.591221 1.866613 19 1 0 0.945077 -2.066480 0.939311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.422684 1.403316 0.000000 4 C 2.792946 2.430680 1.411225 0.000000 5 C 2.423365 2.808377 2.438635 1.399871 0.000000 6 C 1.400593 2.428434 2.806069 2.419133 1.397358 7 H 1.089569 2.155731 3.408657 3.882186 3.408887 8 H 2.157866 1.088049 2.164168 3.419472 3.896360 9 H 3.411052 3.897446 3.425977 2.162459 1.089072 10 H 2.160874 3.412502 3.894054 3.406112 2.158444 11 O 6.008236 4.884709 3.874131 4.352299 5.615334 12 S 4.691906 3.710090 2.685811 3.059284 4.233383 13 O 4.722538 4.076762 2.844628 2.366516 3.400896 14 C 4.273918 3.761590 2.466742 1.502529 2.549676 15 H 4.857093 4.603383 3.428235 2.198884 2.718112 16 H 4.899489 4.198805 2.831153 2.193984 3.351815 17 C 3.787913 2.530961 1.481411 2.468680 3.759737 18 H 4.540429 3.327242 2.170617 2.823594 4.187944 19 H 4.080245 2.700542 2.178613 3.427413 4.603721 6 7 8 9 10 6 C 0.000000 7 H 2.159753 0.000000 8 H 3.413298 2.481949 0.000000 9 H 2.159747 4.308602 4.985417 0.000000 10 H 1.088486 2.485360 4.308835 2.487767 0.000000 11 O 6.321530 6.848719 5.023726 6.226687 7.329203 12 S 4.910819 5.574049 4.059823 4.877902 5.896314 13 O 4.450946 5.740098 4.784856 3.723562 5.338212 14 C 3.805323 5.359088 4.625085 2.790542 4.688306 15 H 4.090910 5.924532 5.551569 2.507632 4.786696 16 H 4.566228 5.979157 4.937320 3.606392 5.489143 17 C 4.269882 4.668619 2.772983 4.624446 5.354076 18 H 4.886322 5.461064 3.582376 4.929354 5.965543 19 H 4.858951 4.774248 2.487155 5.553140 5.926600 11 12 13 14 15 11 O 0.000000 12 S 1.455533 0.000000 13 O 2.732497 1.684095 0.000000 14 C 3.787977 2.735982 1.443960 0.000000 15 H 4.610591 3.593573 2.002030 1.106834 0.000000 16 H 3.780401 3.068161 2.093197 1.104116 1.802293 17 C 2.650307 1.880870 2.665100 2.738070 3.837166 18 H 2.872217 2.481431 2.934752 2.735158 3.812131 19 H 2.887651 2.468982 3.643653 3.837493 4.933961 16 17 18 19 16 H 0.000000 17 C 2.738597 0.000000 18 H 2.290512 1.104153 0.000000 19 H 3.791769 1.100723 1.750001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918406 0.7313911 0.6075538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9606982406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693620203919E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896946 -0.000013410 0.002518756 2 6 0.000515023 -0.000560752 -0.000664188 3 6 0.001755075 -0.000647477 -0.005058361 4 6 0.002454116 -0.000381257 -0.004414757 5 6 0.000962445 -0.000049340 0.000186644 6 6 -0.000418948 -0.000039450 0.002699348 7 1 -0.000203975 0.000025097 0.000454824 8 1 -0.000026840 -0.000042051 0.000060358 9 1 0.000021393 -0.000007926 0.000174537 10 1 -0.000129041 0.000022817 0.000449035 11 8 -0.002034895 0.007138105 0.003757516 12 16 -0.008755747 -0.007421487 0.003299138 13 8 0.005299621 0.003589277 0.002502056 14 6 0.000966993 0.001192277 -0.001982327 15 1 -0.000017895 0.000075069 -0.000199475 16 1 -0.000212373 0.000177729 -0.000048182 17 6 0.000875539 -0.002325607 -0.003246559 18 1 -0.000140323 -0.000481522 -0.000098608 19 1 -0.000013223 -0.000250093 -0.000389755 ------------------------------------------------------------------- Cartesian Forces: Max 0.008755747 RMS 0.002493908 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003273964 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.84090 # 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 -2.789483 -1.115665 -0.402716 2 6 0 -1.589365 -1.547744 0.166485 3 6 0 -0.621197 -0.606813 0.546004 4 6 0 -0.902210 0.770743 0.422484 5 6 0 -2.131767 1.196501 -0.091993 6 6 0 -3.061792 0.251509 -0.534086 7 1 0 -3.515673 -1.848392 -0.753362 8 1 0 -1.391137 -2.611582 0.279454 9 1 0 -2.346327 2.259949 -0.187543 10 1 0 -3.995236 0.578558 -0.988729 11 8 0 3.187095 -0.570451 -0.102355 12 16 0 1.816540 -0.257841 -0.482013 13 8 0 1.265718 1.334252 -0.343713 14 6 0 0.261941 1.699321 0.624868 15 1 0 0.046152 2.753742 0.365494 16 1 0 0.691033 1.656670 1.641611 17 6 0 0.769784 -0.988026 0.883199 18 1 0 1.102473 -0.606012 1.864893 19 1 0 0.943121 -2.074880 0.928342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420839 1.402403 0.000000 4 C 2.793079 2.431686 1.411342 0.000000 5 C 2.423892 2.809250 2.437376 1.399202 0.000000 6 C 1.400206 2.428199 2.803536 2.418352 1.397642 7 H 1.089583 2.155729 3.407030 3.882353 3.409395 8 H 2.158355 1.088029 2.164013 3.420472 3.897178 9 H 3.411372 3.898314 3.425272 2.162254 1.089077 10 H 2.160473 3.412315 3.891613 3.405183 2.158358 11 O 6.008907 4.882822 3.863261 4.335513 5.604688 12 S 4.685894 3.699269 2.668551 3.044290 4.225678 13 O 4.738167 4.088728 2.849522 2.367384 3.409581 14 C 4.276829 3.765751 2.470710 1.502819 2.548834 15 H 4.858321 4.606224 3.430928 2.198846 2.716179 16 H 4.896847 4.200534 2.836487 2.193071 3.344449 17 C 3.786588 2.528348 1.481166 2.470038 3.760605 18 H 4.533113 3.319253 2.170370 2.827499 4.187930 19 H 4.077271 2.696625 2.179104 3.429097 4.604123 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413243 2.482503 0.000000 9 H 2.160050 4.308827 4.986210 0.000000 10 H 1.088568 2.485048 4.308899 2.487545 0.000000 11 O 6.317484 6.854491 5.027147 6.215882 7.327467 12 S 4.905127 5.570994 4.050817 4.873956 5.893477 13 O 4.464965 5.758361 4.797585 3.732046 5.353948 14 C 3.806118 5.362476 4.629888 2.788795 4.688642 15 H 4.090200 5.926050 5.555169 2.504723 4.785203 16 H 4.559806 5.976431 4.940534 3.596569 5.481071 17 C 4.269206 4.667301 2.769480 4.626659 5.353851 18 H 4.881756 5.452158 3.571276 4.931577 5.960957 19 H 4.856965 4.770772 2.481505 5.554855 5.924801 11 12 13 14 15 11 O 0.000000 12 S 1.456121 0.000000 13 O 2.716218 1.690353 0.000000 14 C 3.773227 2.733577 1.441870 0.000000 15 H 4.597245 3.594743 2.001316 1.107087 0.000000 16 H 3.772508 3.072768 2.091824 1.104403 1.802196 17 C 2.643687 1.868869 2.672871 2.747084 3.846100 18 H 2.866528 2.477718 2.944353 2.749312 3.827787 19 H 2.891550 2.460404 3.652995 3.847167 4.943373 16 17 18 19 16 H 0.000000 17 C 2.752419 0.000000 18 H 2.310599 1.104690 0.000000 19 H 3.807462 1.101515 1.749312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958738 0.7332131 0.6077299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0419156618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704738486958E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-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 -0.001133563 -0.000058272 0.002267558 2 6 0.000162365 -0.000500647 -0.000870200 3 6 0.001017271 -0.000611450 -0.003788856 4 6 0.001969231 -0.000341484 -0.003684289 5 6 0.000809030 -0.000091089 -0.000132307 6 6 -0.000647578 -0.000008296 0.002575459 7 1 -0.000211046 0.000029406 0.000418569 8 1 -0.000020172 -0.000039958 -0.000018430 9 1 0.000037139 -0.000009651 0.000084393 10 1 -0.000142648 0.000023267 0.000448115 11 8 -0.001552893 0.006612887 0.003406915 12 16 -0.005946947 -0.005313024 0.001364794 13 8 0.005155566 0.002449201 0.002324652 14 6 0.000907157 0.000749596 -0.001822649 15 1 0.000018007 0.000036887 -0.000212601 16 1 -0.000178319 0.000137878 -0.000059067 17 6 -0.000023545 -0.002431856 -0.001973620 18 1 -0.000137714 -0.000400155 -0.000059478 19 1 -0.000081340 -0.000233239 -0.000268958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612887 RMS 0.001987262 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003179194 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 5.10947 # 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 -2.793794 -1.115790 -0.395368 2 6 0 -1.589353 -1.549403 0.163431 3 6 0 -0.618606 -0.608878 0.534735 4 6 0 -0.896169 0.769491 0.410956 5 6 0 -2.129234 1.196194 -0.092857 6 6 0 -3.064394 0.251530 -0.525495 7 1 0 -3.524988 -1.847553 -0.737532 8 1 0 -1.392115 -2.613302 0.277551 9 1 0 -2.344558 2.259739 -0.185757 10 1 0 -4.001893 0.579775 -0.971036 11 8 0 3.183990 -0.554264 -0.094003 12 16 0 1.810227 -0.263665 -0.480923 13 8 0 1.278507 1.339411 -0.338062 14 6 0 0.264875 1.701171 0.618875 15 1 0 0.047319 2.754785 0.356652 16 1 0 0.684620 1.661589 1.639964 17 6 0 0.768964 -0.995959 0.877407 18 1 0 1.097355 -0.620548 1.863416 19 1 0 0.939315 -2.083892 0.918753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419400 1.401715 0.000000 4 C 2.793819 2.432908 1.411476 0.000000 5 C 2.424547 2.809886 2.436012 1.398696 0.000000 6 C 1.399901 2.427700 2.801120 2.417938 1.397888 7 H 1.089585 2.155762 3.405882 3.883120 3.410004 8 H 2.158718 1.088028 2.163833 3.421556 3.897795 9 H 3.411737 3.898953 3.424468 2.162113 1.089092 10 H 2.160055 3.411856 3.889328 3.404616 2.158245 11 O 6.011659 4.882764 3.854612 4.319145 5.594145 12 S 4.682995 3.691267 2.655176 3.031079 4.219139 13 O 4.755517 4.101386 2.855984 2.369611 3.419552 14 C 4.280119 3.769857 2.474660 1.503091 2.548200 15 H 4.859919 4.608912 3.433570 2.198752 2.714525 16 H 4.894464 4.202567 2.841645 2.192076 3.337220 17 C 3.785177 2.525415 1.480745 2.471247 3.761184 18 H 4.526413 3.312268 2.170266 2.831252 4.187892 19 H 4.074339 2.692648 2.179507 3.430547 4.604163 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413013 2.483125 0.000000 9 H 2.160206 4.309027 4.986815 0.000000 10 H 1.088648 2.484729 4.308787 2.487107 0.000000 11 O 6.314887 6.862733 5.031742 6.204182 7.327493 12 S 4.901973 5.571271 4.043645 4.870002 5.893415 13 O 4.481006 5.778398 4.809901 3.741229 5.372181 14 C 3.807240 5.366222 4.634306 2.787216 4.689420 15 H 4.089894 5.927910 5.558290 2.502069 4.784302 16 H 4.553306 5.973890 4.944056 3.587055 5.472755 17 C 4.268372 4.665968 2.765120 4.628597 5.353574 18 H 4.877251 5.443944 3.561390 4.933754 5.956276 19 H 4.854867 4.767508 2.475274 5.556158 5.923003 11 12 13 14 15 11 O 0.000000 12 S 1.456496 0.000000 13 O 2.697487 1.694989 0.000000 14 C 3.757181 2.730979 1.440155 0.000000 15 H 4.581660 3.594498 2.000434 1.107337 0.000000 16 H 3.763442 3.077621 2.090236 1.104706 1.802255 17 C 2.640281 1.861596 2.681595 2.755985 3.854872 18 H 2.861805 2.476182 2.953094 2.762659 3.842628 19 H 2.898966 2.455769 3.662463 3.856357 4.952212 16 17 18 19 16 H 0.000000 17 C 2.766074 0.000000 18 H 2.329899 1.104984 0.000000 19 H 3.822779 1.101965 1.748925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003243 0.7344043 0.6075932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0903859916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714014813688E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321368 -0.000036214 0.002022659 2 6 -0.000172934 -0.000430796 -0.000896657 3 6 0.000507937 -0.000608730 -0.002849440 4 6 0.001526125 -0.000364597 -0.003054389 5 6 0.000660549 -0.000127035 -0.000347480 6 6 -0.000834641 0.000055509 0.002410297 7 1 -0.000208461 0.000034914 0.000370031 8 1 -0.000029290 -0.000037913 -0.000067674 9 1 0.000052416 -0.000008862 0.000011259 10 1 -0.000143791 0.000030250 0.000429261 11 8 -0.001047866 0.005937892 0.003012969 12 16 -0.003777290 -0.003820021 0.000513984 13 8 0.004677967 0.001582398 0.002083968 14 6 0.000813795 0.000365574 -0.001664131 15 1 0.000036173 0.000005355 -0.000207471 16 1 -0.000152264 0.000099980 -0.000066680 17 6 -0.000368201 -0.002159412 -0.001442435 18 1 -0.000123074 -0.000321415 -0.000050050 19 1 -0.000095781 -0.000196877 -0.000208021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937892 RMS 0.001616282 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003647244 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37830 # 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 -2.799523 -1.115770 -0.387553 2 6 0 -1.590551 -1.551083 0.159957 3 6 0 -0.617188 -0.611331 0.524472 4 6 0 -0.890684 0.767881 0.399599 5 6 0 -2.126821 1.195749 -0.094533 6 6 0 -3.068123 0.251841 -0.516061 7 1 0 -3.535900 -1.846328 -0.721044 8 1 0 -1.393906 -2.615145 0.273695 9 1 0 -2.341827 2.259469 -0.186506 10 1 0 -4.009931 0.581633 -0.951432 11 8 0 3.181835 -0.537268 -0.085263 12 16 0 1.805681 -0.268641 -0.480452 13 8 0 1.291899 1.343280 -0.332188 14 6 0 0.267844 1.702017 0.612456 15 1 0 0.049153 2.754775 0.346739 16 1 0 0.678098 1.665718 1.637856 17 6 0 0.767205 -1.004020 0.871917 18 1 0 1.091972 -0.634398 1.861529 19 1 0 0.934796 -2.092780 0.909455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.418436 1.401227 0.000000 4 C 2.794891 2.434098 1.411602 0.000000 5 C 2.425183 2.810237 2.434686 1.398310 0.000000 6 C 1.399651 2.427088 2.799082 2.417844 1.398105 7 H 1.089579 2.155857 3.405202 3.884211 3.410609 8 H 2.158965 1.088041 2.163665 3.422564 3.898162 9 H 3.412059 3.899328 3.423648 2.161983 1.089123 10 H 2.159682 3.411314 3.887436 3.404361 2.158129 11 O 6.016866 4.885040 3.848355 4.303942 5.584376 12 S 4.683392 3.686349 2.645299 3.019811 4.214018 13 O 4.773859 4.114372 2.863387 2.372818 3.430144 14 C 4.283536 3.773730 2.478428 1.503365 2.547657 15 H 4.861611 4.611283 3.436026 2.198599 2.712958 16 H 4.892116 4.204611 2.846461 2.190997 3.330106 17 C 3.784217 2.522930 1.480360 2.472107 3.761434 18 H 4.520379 3.306295 2.170134 2.834528 4.187630 19 H 4.072089 2.689341 2.179806 3.431575 4.603901 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412672 2.483692 0.000000 9 H 2.160251 4.309189 4.987204 0.000000 10 H 1.088720 2.484507 4.308586 2.486527 0.000000 11 O 6.314290 6.873559 5.038236 6.192159 7.329644 12 S 4.901647 5.574896 4.038833 4.866167 5.896282 13 O 4.498316 5.799349 4.821801 3.750279 5.391936 14 C 3.808574 5.370050 4.638325 2.785584 4.690454 15 H 4.089806 5.929832 5.560917 2.499293 4.783718 16 H 4.546710 5.971319 4.947719 3.577818 5.464180 17 C 4.267717 4.665160 2.761158 4.629978 5.353496 18 H 4.872859 5.436512 3.553050 4.935574 5.951546 19 H 4.853113 4.765122 2.469799 5.556929 5.921631 11 12 13 14 15 11 O 0.000000 12 S 1.456754 0.000000 13 O 2.677553 1.698306 0.000000 14 C 3.740662 2.728165 1.438657 0.000000 15 H 4.564852 3.593145 1.999421 1.107579 0.000000 16 H 3.753796 3.082275 2.088491 1.105021 1.802387 17 C 2.639032 1.856911 2.689793 2.763931 3.862635 18 H 2.857789 2.475487 2.960334 2.774564 3.855977 19 H 2.908309 2.453113 3.670927 3.864391 4.959819 16 17 18 19 16 H 0.000000 17 C 2.778867 0.000000 18 H 2.347734 1.105182 0.000000 19 H 3.837026 1.102222 1.748721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058351 0.7349279 0.6071120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137607220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721826471028E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428773 0.000022695 0.001821147 2 6 -0.000437783 -0.000356750 -0.000813710 3 6 0.000194302 -0.000606026 -0.002235117 4 6 0.001140793 -0.000398762 -0.002536560 5 6 0.000503446 -0.000143447 -0.000460588 6 6 -0.000952348 0.000132936 0.002201976 7 1 -0.000200481 0.000040597 0.000326652 8 1 -0.000045866 -0.000033707 -0.000086282 9 1 0.000059446 -0.000007872 -0.000034927 10 1 -0.000135762 0.000037758 0.000396702 11 8 -0.000572311 0.005165329 0.002640609 12 16 -0.002053336 -0.002742228 0.000213705 13 8 0.003996758 0.000964062 0.001790726 14 6 0.000667479 0.000088224 -0.001484350 15 1 0.000039307 -0.000016252 -0.000189032 16 1 -0.000132544 0.000067716 -0.000069977 17 6 -0.000447244 -0.001797648 -0.001250168 18 1 -0.000107751 -0.000256981 -0.000052541 19 1 -0.000087332 -0.000159644 -0.000178264 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165329 RMS 0.001324330 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004425818 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.64723 # 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 -2.806648 -1.115445 -0.379151 2 6 0 -1.593033 -1.552720 0.156388 3 6 0 -0.616661 -0.614183 0.514664 4 6 0 -0.885892 0.765850 0.388384 5 6 0 -2.124700 1.195225 -0.096829 6 6 0 -3.072957 0.252558 -0.505972 7 1 0 -3.548370 -1.844598 -0.703728 8 1 0 -1.396971 -2.617055 0.268745 9 1 0 -2.338400 2.259213 -0.189251 10 1 0 -4.019120 0.584237 -0.930476 11 8 0 3.180906 -0.520027 -0.076149 12 16 0 1.803099 -0.272831 -0.480190 13 8 0 1.305121 1.345983 -0.326367 14 6 0 0.270555 1.701933 0.605755 15 1 0 0.051184 2.753833 0.336278 16 1 0 0.671339 1.668938 1.635343 17 6 0 0.765036 -1.011897 0.865977 18 1 0 1.086348 -0.647654 1.858903 19 1 0 0.930158 -2.101319 0.899626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796012 2.435085 1.411709 0.000000 5 C 2.425685 2.810336 2.433528 1.398012 0.000000 6 C 1.399441 2.426505 2.797557 2.417973 1.398288 7 H 1.089572 2.156000 3.404896 3.885349 3.411112 8 H 2.159118 1.088060 2.163529 3.423385 3.898296 9 H 3.412276 3.899471 3.422905 2.161845 1.089165 10 H 2.159390 3.410830 3.886048 3.404334 2.158031 11 O 6.024710 4.889890 3.844404 4.290469 5.576018 12 S 4.687214 3.684707 2.638465 3.010641 4.210672 13 O 4.792500 4.127327 2.871033 2.376544 3.440798 14 C 4.286821 3.777255 2.481902 1.503620 2.547082 15 H 4.863162 4.613264 3.438221 2.198386 2.711330 16 H 4.889516 4.206396 2.850878 2.189850 3.323050 17 C 3.783912 2.521209 1.480096 2.472659 3.761509 18 H 4.514768 3.301028 2.169871 2.837279 4.187113 19 H 4.070742 2.686979 2.180005 3.432210 4.603508 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412301 2.484132 0.000000 9 H 2.160220 4.309289 4.987388 0.000000 10 H 1.088779 2.484403 4.308372 2.485916 0.000000 11 O 6.316046 6.887053 5.047122 6.180591 7.334143 12 S 4.904348 5.581993 4.036922 4.862912 5.902166 13 O 4.516127 5.820531 4.833336 3.758728 5.412277 14 C 3.809948 5.373715 4.641969 2.783746 4.691542 15 H 4.089745 5.931607 5.563106 2.496185 4.783219 16 H 4.539947 5.968428 4.951286 3.568767 5.455310 17 C 4.267468 4.665065 2.758169 4.630872 5.353787 18 H 4.868556 5.429582 3.545986 4.936973 5.946763 19 H 4.851946 4.763808 2.465670 5.557280 5.920882 11 12 13 14 15 11 O 0.000000 12 S 1.456951 0.000000 13 O 2.657663 1.700648 0.000000 14 C 3.724546 2.725374 1.437316 0.000000 15 H 4.547902 3.591173 1.998374 1.107807 0.000000 16 H 3.744155 3.086557 2.086692 1.105336 1.802543 17 C 2.639311 1.853634 2.696845 2.770757 3.869223 18 H 2.854450 2.474991 2.966117 2.785041 3.867824 19 H 2.918645 2.451385 3.677982 3.871196 4.966131 16 17 18 19 16 H 0.000000 17 C 2.790623 0.000000 18 H 2.364066 1.105358 0.000000 19 H 3.850078 1.102379 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126374 0.7347752 0.6062583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1146066940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728416313817E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459030 0.000088224 0.001664198 2 6 -0.000618721 -0.000282219 -0.000681784 3 6 0.000017155 -0.000586910 -0.001852500 4 6 0.000817335 -0.000415978 -0.002121190 5 6 0.000341582 -0.000139794 -0.000487904 6 6 -0.000999346 0.000203181 0.001966018 7 1 -0.000188525 0.000045816 0.000293629 8 1 -0.000062264 -0.000027918 -0.000083849 9 1 0.000057087 -0.000007431 -0.000055748 10 1 -0.000121942 0.000042937 0.000355480 11 8 -0.000162518 0.004347424 0.002327905 12 16 -0.000674207 -0.001920397 0.000150945 13 8 0.003231628 0.000540304 0.001466666 14 6 0.000493987 -0.000089546 -0.001294164 15 1 0.000033933 -0.000028575 -0.000164102 16 1 -0.000117023 0.000041807 -0.000069605 17 6 -0.000420665 -0.001472457 -0.001191105 18 1 -0.000095504 -0.000210122 -0.000058107 19 1 -0.000072964 -0.000128346 -0.000164783 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347424 RMS 0.001090291 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005366928 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.91616 # 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 -2.815066 -1.114722 -0.370027 2 6 0 -1.596760 -1.554254 0.152969 3 6 0 -0.616770 -0.617368 0.504824 4 6 0 -0.881895 0.763428 0.377269 5 6 0 -2.123069 1.194696 -0.099494 6 6 0 -3.078798 0.253729 -0.495431 7 1 0 -3.562326 -1.842316 -0.685252 8 1 0 -1.401532 -2.618952 0.263489 9 1 0 -2.334709 2.259030 -0.193219 10 1 0 -4.029194 0.587565 -0.908745 11 8 0 3.181373 -0.503160 -0.066548 12 16 0 1.802674 -0.276207 -0.479908 13 8 0 1.317480 1.347674 -0.320915 14 6 0 0.272756 1.701056 0.598914 15 1 0 0.053040 2.752144 0.325718 16 1 0 0.664287 1.671181 1.632473 17 6 0 0.762741 -1.019544 0.859127 18 1 0 1.080436 -0.660687 1.855375 19 1 0 0.925642 -2.109527 0.888575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400692 0.000000 4 C 2.796972 2.435773 1.411792 0.000000 5 C 2.425997 2.810243 2.432635 1.397787 0.000000 6 C 1.399264 2.426038 2.796588 2.418219 1.398429 7 H 1.089568 2.156165 3.404861 3.886331 3.411455 8 H 2.159197 1.088077 2.163431 3.423954 3.898242 9 H 3.412361 3.899429 3.422316 2.161701 1.089212 10 H 2.159190 3.410478 3.885187 3.404446 2.157964 11 O 6.035179 4.897299 3.842577 4.279178 5.569641 12 S 4.694540 3.686474 2.634350 3.003748 4.209481 13 O 4.810795 4.139873 2.878291 2.380348 3.451059 14 C 4.289766 3.780343 2.484995 1.503825 2.546399 15 H 4.864437 4.614840 3.440107 2.198125 2.709594 16 H 4.886426 4.207695 2.854848 2.188660 3.316036 17 C 3.784255 2.520282 1.479976 2.473055 3.761611 18 H 4.509268 3.296062 2.169418 2.839656 4.186455 19 H 4.070211 2.685509 2.180101 3.432564 4.603131 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411962 2.484412 0.000000 9 H 2.160146 4.309314 4.987396 0.000000 10 H 1.088819 2.484398 4.308189 2.485368 0.000000 11 O 6.320329 6.903159 5.058510 6.170324 7.341066 12 S 4.910178 5.592682 4.038321 4.860819 5.911065 13 O 4.533700 5.841343 4.844448 3.766346 5.432332 14 C 3.811202 5.377027 4.645237 2.781669 4.692512 15 H 4.089593 5.933128 5.564920 2.492750 4.782671 16 H 4.532971 5.964962 4.954490 3.559873 5.446171 17 C 4.267725 4.665648 2.756261 4.631488 5.354513 18 H 4.864327 5.422755 3.539643 4.938087 5.941954 19 H 4.851391 4.763423 2.462923 5.557379 5.920732 11 12 13 14 15 11 O 0.000000 12 S 1.457115 0.000000 13 O 2.639012 1.702258 0.000000 14 C 3.709644 2.722880 1.436111 0.000000 15 H 4.531815 3.589034 1.997369 1.108015 0.000000 16 H 3.734991 3.090372 2.084957 1.105637 1.802695 17 C 2.640702 1.851223 2.702583 2.776592 3.874769 18 H 2.851761 2.474470 2.970849 2.794436 3.878506 19 H 2.929334 2.450101 3.683564 3.876946 4.971327 16 17 18 19 16 H 0.000000 17 C 2.801385 0.000000 18 H 2.379176 1.105540 0.000000 19 H 3.862053 1.102483 1.748657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207016 0.7339594 0.6050169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931119923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733989384015E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426210 0.000140378 0.001536660 2 6 -0.000721673 -0.000211427 -0.000541199 3 6 -0.000076331 -0.000548157 -0.001606643 4 6 0.000554436 -0.000408381 -0.001784224 5 6 0.000187518 -0.000124083 -0.000453737 6 6 -0.000991157 0.000252469 0.001726800 7 1 -0.000172824 0.000049886 0.000268660 8 1 -0.000073881 -0.000021732 -0.000071207 9 1 0.000048083 -0.000007194 -0.000058638 10 1 -0.000105988 0.000045029 0.000311035 11 8 0.000157910 0.003537853 0.002095192 12 16 0.000392227 -0.001269267 0.000170848 13 8 0.002485719 0.000262517 0.001130580 14 6 0.000325219 -0.000191287 -0.001110733 15 1 0.000025430 -0.000033706 -0.000137898 16 1 -0.000103179 0.000021776 -0.000066624 17 6 -0.000360360 -0.001212201 -0.001183470 18 1 -0.000085642 -0.000179004 -0.000064344 19 1 -0.000059296 -0.000103471 -0.000161059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537853 RMS 0.000908842 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006378543 at pt 36 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18503 # 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 -2.824557 -1.113596 -0.360150 2 6 0 -1.601576 -1.555625 0.149867 3 6 0 -0.617324 -0.620760 0.494684 4 6 0 -0.878760 0.760719 0.366311 5 6 0 -2.122100 1.194226 -0.102236 6 6 0 -3.085480 0.255329 -0.484642 7 1 0 -3.577513 -1.839531 -0.665490 8 1 0 -1.407526 -2.620750 0.258486 9 1 0 -2.331215 2.258957 -0.197627 10 1 0 -4.039858 0.591481 -0.886809 11 8 0 3.183240 -0.487334 -0.056261 12 16 0 1.804494 -0.278693 -0.479507 13 8 0 1.328417 1.348524 -0.316205 14 6 0 0.274292 1.699552 0.592060 15 1 0 0.054489 2.749924 0.315450 16 1 0 0.657051 1.672418 1.629266 17 6 0 0.760477 -1.026973 0.851081 18 1 0 1.074276 -0.673923 1.850847 19 1 0 0.921330 -2.117463 0.875703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417748 1.400580 0.000000 4 C 2.797664 2.436137 1.411847 0.000000 5 C 2.426110 2.810015 2.432045 1.397627 0.000000 6 C 1.399119 2.425722 2.796141 2.418502 1.398522 7 H 1.089567 2.156324 3.405014 3.887052 3.411622 8 H 2.159213 1.088092 2.163370 3.424259 3.898049 9 H 3.412317 3.899251 3.421913 2.161567 1.089256 10 H 2.159077 3.410276 3.884816 3.404629 2.157928 11 O 6.047989 4.906954 3.842607 4.270368 5.565644 12 S 4.705254 3.691609 2.632728 2.999272 4.210697 13 O 4.828163 4.151646 2.884706 2.383899 3.460587 14 C 4.292245 3.782934 2.487631 1.503961 2.545603 15 H 4.865400 4.616029 3.441651 2.197834 2.707802 16 H 4.882749 4.208358 2.858316 2.187456 3.309146 17 C 3.785109 2.520013 1.479987 2.473447 3.761886 18 H 4.503634 3.291036 2.168759 2.841900 4.185850 19 H 4.070227 2.684689 2.180081 3.432745 4.602838 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411686 2.484527 0.000000 9 H 2.160050 4.309263 4.987262 0.000000 10 H 1.088841 2.484464 4.308051 2.484936 0.000000 11 O 6.327077 6.921515 5.072048 6.162087 7.350293 12 S 4.919049 5.606852 4.043135 4.860372 5.922799 13 O 4.550377 5.861215 4.854976 3.773044 5.451338 14 C 3.812234 5.379864 4.648096 2.779426 4.693268 15 H 4.089321 5.934371 5.566405 2.489153 4.782048 16 H 4.525846 5.960806 4.957097 3.551239 5.436912 17 C 4.268470 4.666732 2.755273 4.632028 5.355639 18 H 4.860205 5.415693 3.533425 4.939170 5.937203 19 H 4.851310 4.763623 2.461265 5.557350 5.920998 11 12 13 14 15 11 O 0.000000 12 S 1.457261 0.000000 13 O 2.622654 1.703277 0.000000 14 C 3.696589 2.720887 1.435043 0.000000 15 H 4.517421 3.587059 1.996448 1.108200 0.000000 16 H 3.726548 3.093604 2.083386 1.105910 1.802835 17 C 2.642776 1.849421 2.707046 2.781619 3.879467 18 H 2.849493 2.473858 2.975062 2.803195 3.888462 19 H 2.939748 2.449009 3.687741 3.881844 4.975616 16 17 18 19 16 H 0.000000 17 C 2.811224 0.000000 18 H 2.393427 1.105733 0.000000 19 H 3.873099 1.102565 1.748745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298201 0.7325327 0.6034037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497742253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738744454070E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346669 0.000170739 0.001421696 2 6 -0.000759905 -0.000148982 -0.000415851 3 6 -0.000123026 -0.000494564 -0.001431137 4 6 0.000349897 -0.000379723 -0.001504098 5 6 0.000054812 -0.000104534 -0.000382399 6 6 -0.000947267 0.000276001 0.001507752 7 1 -0.000154157 0.000052181 0.000247466 8 1 -0.000079106 -0.000015962 -0.000056287 9 1 0.000036151 -0.000006739 -0.000051498 10 1 -0.000090987 0.000044364 0.000268459 11 8 0.000376609 0.002790811 0.001947318 12 16 0.001158512 -0.000754510 0.000198411 13 8 0.001833251 0.000092379 0.000801046 14 6 0.000185072 -0.000240566 -0.000948107 15 1 0.000017057 -0.000033926 -0.000113716 16 1 -0.000089195 0.000006949 -0.000061891 17 6 -0.000296150 -0.001010927 -0.001193378 18 1 -0.000076724 -0.000159554 -0.000070964 19 1 -0.000048176 -0.000083434 -0.000162823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790811 RMS 0.000776537 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007330374 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.45386 # 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 -2.834767 -1.112137 -0.349653 2 6 0 -1.607211 -1.556796 0.147159 3 6 0 -0.618183 -0.624196 0.484216 4 6 0 -0.876492 0.757876 0.355677 5 6 0 -2.121887 1.193848 -0.104763 6 6 0 -3.092772 0.257259 -0.473782 7 1 0 -3.593448 -1.836372 -0.644683 8 1 0 -1.414628 -2.622378 0.254018 9 1 0 -2.328292 2.258996 -0.201806 10 1 0 -4.050807 0.595773 -0.865145 11 8 0 3.186299 -0.473124 -0.045057 12 16 0 1.808432 -0.280242 -0.478996 13 8 0 1.337591 1.348730 -0.312602 14 6 0 0.275152 1.697598 0.585299 15 1 0 0.055445 2.747388 0.305777 16 1 0 0.649922 1.672675 1.625723 17 6 0 0.758329 -1.034171 0.841725 18 1 0 1.068036 -0.687661 1.845274 19 1 0 0.917250 -2.125142 0.860642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417989 1.400545 0.000000 4 C 2.798086 2.436214 1.411868 0.000000 5 C 2.426054 2.809697 2.431729 1.397528 0.000000 6 C 1.399007 2.425542 2.796125 2.418784 1.398568 7 H 1.089567 2.156459 3.405288 3.887506 3.411634 8 H 2.159176 1.088105 2.163341 3.424331 3.897758 9 H 3.412172 3.898975 3.421681 2.161452 1.089294 10 H 2.159037 3.410201 3.884843 3.404844 2.157918 11 O 6.062538 4.918235 3.844092 4.264061 5.564099 12 S 4.718906 3.699767 2.633352 2.997196 4.214308 13 O 4.844153 4.162370 2.890054 2.387021 3.469174 14 C 4.294222 3.785014 2.489778 1.504023 2.544748 15 H 4.866092 4.616880 3.442847 2.197533 2.706068 16 H 4.878561 4.208359 2.861249 2.186279 3.302542 17 C 3.786265 2.520187 1.480094 2.473927 3.762387 18 H 4.497751 3.285717 2.167912 2.844234 4.185491 19 H 4.070458 2.684209 2.179929 3.432826 4.602614 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411476 2.484498 0.000000 9 H 2.159943 4.309154 4.987020 0.000000 10 H 1.088847 2.484575 4.307953 2.484630 0.000000 11 O 6.335929 6.941396 5.086971 6.156279 7.361439 12 S 4.930591 5.623993 4.051052 4.861795 5.936934 13 O 4.565677 5.879652 4.864716 3.778831 5.468737 14 C 3.813022 5.382181 4.650515 2.777161 4.693797 15 H 4.088976 5.935373 5.567600 2.485633 4.781403 16 H 4.518748 5.956035 4.958974 3.543077 5.427799 17 C 4.269582 4.668073 2.754912 4.632617 5.357044 18 H 4.856256 5.408222 3.526875 4.940484 5.932633 19 H 4.851474 4.764010 2.460262 5.557249 5.921428 11 12 13 14 15 11 O 0.000000 12 S 1.457404 0.000000 13 O 2.609301 1.703798 0.000000 14 C 3.685670 2.719471 1.434124 0.000000 15 H 4.505222 3.585439 1.995629 1.108360 0.000000 16 H 3.718759 3.096107 2.082050 1.106145 1.802960 17 C 2.645032 1.848088 2.710394 2.785996 3.883487 18 H 2.847177 2.473137 2.979258 2.811701 3.898070 19 H 2.949245 2.447957 3.690661 3.886058 4.979170 16 17 18 19 16 H 0.000000 17 C 2.820181 0.000000 18 H 2.407117 1.105938 0.000000 19 H 3.883327 1.102648 1.748882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396554 0.7306033 0.6014792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9871777211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742869536106E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237421 0.000180640 0.001308751 2 6 -0.000749322 -0.000098461 -0.000317673 3 6 -0.000144258 -0.000434274 -0.001289679 4 6 0.000200195 -0.000338729 -0.001268647 5 6 -0.000047404 -0.000085706 -0.000293431 6 6 -0.000883914 0.000277038 0.001323652 7 1 -0.000134361 0.000052309 0.000226936 8 1 -0.000078533 -0.000011100 -0.000043520 9 1 0.000024311 -0.000005896 -0.000040037 10 1 -0.000078518 0.000041755 0.000231413 11 8 0.000494131 0.002151480 0.001871986 12 16 0.001650778 -0.000363681 0.000204048 13 8 0.001310879 -0.000003826 0.000495883 14 6 0.000084651 -0.000256289 -0.000814216 15 1 0.000010325 -0.000031297 -0.000093244 16 1 -0.000074593 -0.000003400 -0.000056236 17 6 -0.000239199 -0.000856575 -0.001202148 18 1 -0.000068020 -0.000147318 -0.000077599 19 1 -0.000039725 -0.000066671 -0.000166238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151480 RMS 0.000684833 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008107546 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.72271 # 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 -2.845284 -1.110458 -0.338799 2 6 0 -1.613328 -1.557757 0.144821 3 6 0 -0.619242 -0.627530 0.473550 4 6 0 -0.875002 0.755052 0.345558 5 6 0 -2.122408 1.193571 -0.106824 6 6 0 -3.100411 0.259391 -0.462957 7 1 0 -3.609547 -1.833008 -0.623362 8 1 0 -1.422363 -2.623798 0.250098 9 1 0 -2.326149 2.259135 -0.205260 10 1 0 -4.061765 0.600218 -0.844025 11 8 0 3.190162 -0.460829 -0.032744 12 16 0 1.814137 -0.280899 -0.478446 13 8 0 1.344933 1.348485 -0.310376 14 6 0 0.275458 1.695366 0.578686 15 1 0 0.055956 2.744726 0.296865 16 1 0 0.643272 1.672063 1.621833 17 6 0 0.756342 -1.041113 0.831130 18 1 0 1.061944 -0.702004 1.838691 19 1 0 0.913408 -2.132544 0.843373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418346 1.400569 0.000000 4 C 2.798300 2.436084 1.411852 0.000000 5 C 2.425884 2.809322 2.431615 1.397487 0.000000 6 C 1.398926 2.425456 2.796404 2.419054 1.398575 7 H 1.089565 2.156562 3.405631 3.887750 3.411535 8 H 2.159097 1.088115 2.163336 3.424229 3.897404 9 H 3.411963 3.898632 3.421571 2.161364 1.089324 10 H 2.159050 3.410208 3.885143 3.405076 2.157925 11 O 6.078018 4.930344 3.846515 4.259934 5.564704 12 S 4.734752 3.710302 2.635864 2.997273 4.220017 13 O 4.858511 4.171900 2.894332 2.389670 3.476763 14 C 4.295749 3.786629 2.491462 1.504027 2.543911 15 H 4.866592 4.617466 3.443722 2.197239 2.704500 16 H 4.874067 4.207796 2.863673 2.185165 3.296391 17 C 3.787513 2.520571 1.480252 2.474524 3.763080 18 H 4.491629 3.280029 2.166920 2.846791 4.185491 19 H 4.070621 2.683794 2.179645 3.432847 4.602401 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411315 2.484363 0.000000 9 H 2.159830 4.309008 4.986704 0.000000 10 H 1.088842 2.484710 4.307880 2.484429 0.000000 11 O 6.346268 6.961878 5.102335 6.152857 7.373903 12 S 4.944182 5.643261 4.061389 4.865015 5.952835 13 O 4.579354 5.896332 4.873509 3.783804 5.484256 14 C 3.813599 5.384014 4.652499 2.775025 4.694141 15 H 4.088628 5.936193 5.568543 2.482409 4.780813 16 H 4.511891 5.950874 4.960134 3.535588 5.419104 17 C 4.270892 4.669436 2.754859 4.633302 5.358570 18 H 4.852532 5.400344 3.519759 4.942192 5.928335 19 H 4.851659 4.764259 2.459498 5.557086 5.921795 11 12 13 14 15 11 O 0.000000 12 S 1.457556 0.000000 13 O 2.599148 1.703905 0.000000 14 C 3.676755 2.718581 1.433364 0.000000 15 H 4.495273 3.584231 1.994916 1.108495 0.000000 16 H 3.711267 3.097766 2.080976 1.106339 1.803077 17 C 2.646977 1.847117 2.712868 2.789856 3.886973 18 H 2.844248 2.472296 2.983803 2.820206 3.907581 19 H 2.957333 2.446856 3.692548 3.889722 4.982134 16 17 18 19 16 H 0.000000 17 C 2.828307 0.000000 18 H 2.420436 1.106150 0.000000 19 H 3.892815 1.102743 1.749047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498304 0.7283241 0.5993419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9103120663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746522804709E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114310 0.000176795 0.001194900 2 6 -0.000706472 -0.000060942 -0.000249690 3 6 -0.000150562 -0.000374925 -0.001166954 4 6 0.000098166 -0.000294152 -0.001071688 5 6 -0.000117178 -0.000068921 -0.000200278 6 6 -0.000812179 0.000263730 0.001178000 7 1 -0.000115494 0.000050345 0.000205965 8 1 -0.000073923 -0.000007368 -0.000034588 9 1 0.000014297 -0.000004714 -0.000027483 10 1 -0.000068574 0.000038144 0.000201464 11 8 0.000525040 0.001643592 0.001843804 12 16 0.001919281 -0.000086523 0.000187316 13 8 0.000918797 -0.000055750 0.000227918 14 6 0.000022979 -0.000252367 -0.000710407 15 1 0.000005612 -0.000027485 -0.000076949 16 1 -0.000059924 -0.000010076 -0.000050647 17 6 -0.000192466 -0.000738287 -0.001198871 18 1 -0.000059569 -0.000138754 -0.000083411 19 1 -0.000033519 -0.000052342 -0.000168402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919281 RMS 0.000621108 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008696935 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.99164 # 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 -2.855737 -1.108665 -0.327875 2 6 0 -1.619606 -1.558528 0.142744 3 6 0 -0.620412 -0.630667 0.462852 4 6 0 -0.874132 0.752354 0.336089 5 6 0 -2.123552 1.193391 -0.108237 6 6 0 -3.108156 0.261617 -0.452198 7 1 0 -3.625297 -1.829574 -0.602114 8 1 0 -1.430270 -2.625013 0.246546 9 1 0 -2.324822 2.259356 -0.207669 10 1 0 -4.072530 0.604657 -0.823492 11 8 0 3.194386 -0.450403 -0.019226 12 16 0 1.821143 -0.280804 -0.477930 13 8 0 1.350588 1.347933 -0.309657 14 6 0 0.275401 1.692997 0.572215 15 1 0 0.056144 2.742074 0.288717 16 1 0 0.637427 1.670754 1.617576 17 6 0 0.754526 -1.047788 0.819499 18 1 0 1.056187 -0.716902 1.831212 19 1 0 0.909795 -2.139648 0.824171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418762 1.400636 0.000000 4 C 2.798392 2.435834 1.411804 0.000000 5 C 2.425655 2.808916 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796847 2.419315 1.398556 7 H 1.089559 2.156635 3.406004 3.887864 3.411374 8 H 2.158988 1.088124 2.163348 3.424020 3.897015 9 H 3.411728 3.898250 3.421527 2.161303 1.089347 10 H 2.159095 3.410251 3.885592 3.405318 2.157942 11 O 6.093649 4.942539 3.849361 4.257429 5.566906 12 S 4.751956 3.722442 2.639824 2.999091 4.227356 13 O 4.871178 4.180220 2.897667 2.391878 3.483404 14 C 4.296918 3.787864 2.492762 1.503992 2.543147 15 H 4.866973 4.617859 3.444334 2.196963 2.703158 16 H 4.869511 4.206850 2.865674 2.184142 3.290791 17 C 3.788690 2.520983 1.480420 2.475222 3.763896 18 H 4.485342 3.274008 2.165833 2.849603 4.185860 19 H 4.070549 2.683265 2.179245 3.432825 4.602143 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411184 2.484168 0.000000 9 H 2.159715 4.308848 4.986341 0.000000 10 H 1.088831 2.484855 4.307817 2.484301 0.000000 11 O 6.357395 6.982116 5.117324 6.151420 7.387020 12 S 4.959120 5.663729 4.073312 4.869752 5.969827 13 O 4.591383 5.911135 4.881274 3.788105 5.497881 14 C 3.814018 5.385444 4.654094 2.773111 4.694357 15 H 4.088327 5.936881 5.569276 2.479600 4.780326 16 H 4.505443 5.945598 4.960716 3.528866 5.411014 17 C 4.272244 4.670655 2.754859 4.634077 5.360080 18 H 4.849043 5.392162 3.512055 4.944328 5.924332 19 H 4.851713 4.764188 2.458685 5.556859 5.921956 11 12 13 14 15 11 O 0.000000 12 S 1.457727 0.000000 13 O 2.591901 1.703679 0.000000 14 C 3.669392 2.718090 1.432758 0.000000 15 H 4.487237 3.583401 1.994308 1.108606 0.000000 16 H 3.703575 3.098533 2.080154 1.106497 1.803187 17 C 2.648253 1.846419 2.714731 2.793316 3.890055 18 H 2.840252 2.471331 2.988902 2.828836 3.917128 19 H 2.963818 2.445674 3.693655 3.892956 4.984640 16 17 18 19 16 H 0.000000 17 C 2.835685 0.000000 18 H 2.433495 1.106367 0.000000 19 H 3.901645 1.102854 1.749220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600291 0.7258555 0.5970993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8253293624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749820716038E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989579 0.000166408 0.001081835 2 6 -0.000646396 -0.000034888 -0.000208982 3 6 -0.000147387 -0.000321284 -0.001057919 4 6 0.000033349 -0.000251992 -0.000908050 5 6 -0.000158836 -0.000054079 -0.000110999 6 6 -0.000738823 0.000244655 0.001066008 7 1 -0.000098797 0.000046873 0.000184847 8 1 -0.000067191 -0.000004717 -0.000029508 9 1 0.000006684 -0.000003366 -0.000015369 10 1 -0.000060381 0.000034313 0.000178326 11 8 0.000493849 0.001265991 0.001835235 12 16 0.002026902 0.000092734 0.000160609 13 8 0.000634360 -0.000085574 0.000002095 14 6 -0.000008200 -0.000238377 -0.000632913 15 1 0.000002710 -0.000023608 -0.000064526 16 1 -0.000046027 -0.000013936 -0.000045945 17 6 -0.000155455 -0.000647235 -0.001179228 18 1 -0.000051766 -0.000131701 -0.000087608 19 1 -0.000029017 -0.000040219 -0.000167908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026902 RMS 0.000573848 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 23 Maximum DWI gradient std dev = 0.009183429 at pt 36 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 7.26066 # 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 -2.865866 -1.106824 -0.317123 2 6 0 -1.625804 -1.559140 0.140776 3 6 0 -0.621627 -0.633576 0.452251 4 6 0 -0.873706 0.749836 0.327324 5 6 0 -2.125168 1.193307 -0.108898 6 6 0 -3.115825 0.263874 -0.441477 7 1 0 -3.640358 -1.826152 -0.581416 8 1 0 -1.438006 -2.626049 0.243092 9 1 0 -2.324234 2.259655 -0.208855 10 1 0 -4.082979 0.609012 -0.803437 11 8 0 3.198594 -0.441546 -0.004515 12 16 0 1.829007 -0.280152 -0.477489 13 8 0 1.354798 1.347149 -0.310456 14 6 0 0.275171 1.690588 0.565843 15 1 0 0.056145 2.739504 0.281219 16 1 0 0.632598 1.668936 1.612931 17 6 0 0.752868 -1.054217 0.807091 18 1 0 1.050860 -0.732236 1.823000 19 1 0 0.906380 -2.146456 0.803458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419196 1.400734 0.000000 4 C 2.798428 2.435532 1.411729 0.000000 5 C 2.425406 2.808499 2.431671 1.397538 0.000000 6 C 1.398842 2.425400 2.797354 2.419568 1.398519 7 H 1.089550 2.156684 3.406382 3.887914 3.411188 8 H 2.158859 1.088133 2.163371 3.423760 3.896611 9 H 3.411491 3.897851 3.421508 2.161267 1.089365 10 H 2.159157 3.410298 3.886095 3.405567 2.157964 11 O 6.108846 4.954285 3.852220 4.255953 5.570107 12 S 4.769794 3.735475 2.644793 3.002208 4.235852 13 O 4.882216 4.187375 2.900215 2.393695 3.489191 14 C 4.297821 3.788815 2.493770 1.503937 2.542478 15 H 4.867279 4.618118 3.444748 2.196708 2.702044 16 H 4.865101 4.205721 2.867371 2.183228 3.285756 17 C 3.789705 2.521310 1.480571 2.475991 3.764771 18 H 4.478971 3.267748 2.164694 2.852637 4.186538 19 H 4.070182 2.682544 2.178752 3.432771 4.601815 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483949 0.000000 9 H 2.159599 4.308689 4.985957 0.000000 10 H 1.088817 2.485001 4.307753 2.484217 0.000000 11 O 6.368708 7.001515 5.131416 6.151412 7.400220 12 S 4.974799 5.684616 4.086055 4.875673 5.987356 13 O 4.601861 5.924089 4.887993 3.791869 5.509746 14 C 3.814323 5.386560 4.655374 2.771444 4.694487 15 H 4.088083 5.937464 5.569839 2.477223 4.779940 16 H 4.499496 5.940450 4.960923 3.522883 5.403604 17 C 4.273532 4.671645 2.754756 4.634917 5.361488 18 H 4.845756 5.383808 3.503868 4.946828 5.920593 19 H 4.851566 4.763748 2.457675 5.556569 5.921860 11 12 13 14 15 11 O 0.000000 12 S 1.457917 0.000000 13 O 2.587008 1.703197 0.000000 14 C 3.663019 2.717860 1.432286 0.000000 15 H 4.480592 3.582875 1.993798 1.108696 0.000000 16 H 3.695214 3.098418 2.079552 1.106623 1.803293 17 C 2.648706 1.845914 2.716208 2.796490 3.892850 18 H 2.834973 2.470251 2.994637 2.837642 3.926770 19 H 2.968802 2.444413 3.694206 3.895869 4.986806 16 17 18 19 16 H 0.000000 17 C 2.842430 0.000000 18 H 2.446365 1.106590 0.000000 19 H 3.909914 1.102980 1.749388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700451 0.7233296 0.5948426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7378856651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752841201631E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871066 0.000154579 0.000972332 2 6 -0.000580420 -0.000017383 -0.000189632 3 6 -0.000138376 -0.000275243 -0.000960824 4 6 -0.000005402 -0.000215028 -0.000772068 5 6 -0.000179357 -0.000040726 -0.000029642 6 6 -0.000667806 0.000225549 0.000979616 7 1 -0.000084571 0.000042682 0.000164313 8 1 -0.000059812 -0.000002915 -0.000027526 9 1 0.000001337 -0.000002035 -0.000004313 10 1 -0.000053240 0.000030754 0.000160708 11 8 0.000426662 0.001000416 0.001825982 12 16 0.002031422 0.000194412 0.000135995 13 8 0.000429005 -0.000106882 -0.000183226 14 6 -0.000018849 -0.000220446 -0.000575653 15 1 0.000001197 -0.000020215 -0.000055295 16 1 -0.000033489 -0.000015793 -0.000042443 17 6 -0.000126535 -0.000576355 -0.001143847 18 1 -0.000044960 -0.000125139 -0.000089864 19 1 -0.000025738 -0.000030231 -0.000164612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031422 RMS 0.000535575 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009663155 at pt 36 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.52976 # 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 -2.875521 -1.104966 -0.306714 2 6 0 -1.631767 -1.559623 0.138767 3 6 0 -0.622836 -0.636259 0.441825 4 6 0 -0.873576 0.747511 0.319267 5 6 0 -2.127115 1.193320 -0.108760 6 6 0 -3.123302 0.266144 -0.430748 7 1 0 -3.654554 -1.822768 -0.561594 8 1 0 -1.445365 -2.626939 0.239469 9 1 0 -2.324255 2.260037 -0.208739 10 1 0 -4.093051 0.613278 -0.783703 11 8 0 3.202531 -0.433852 0.011291 12 16 0 1.837379 -0.279141 -0.477122 13 8 0 1.357799 1.346148 -0.312717 14 6 0 0.274915 1.688194 0.559512 15 1 0 0.056075 2.737042 0.274217 16 1 0 0.628890 1.666783 1.607880 17 6 0 0.751351 -1.060437 0.794156 18 1 0 1.045973 -0.747883 1.814229 19 1 0 0.903126 -2.152990 0.781668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419626 1.400852 0.000000 4 C 2.798447 2.435221 1.411634 0.000000 5 C 2.425163 2.808084 2.431739 1.397609 0.000000 6 C 1.398829 2.425376 2.797865 2.419815 1.398471 7 H 1.089539 2.156715 3.406754 3.887941 3.411000 8 H 2.158719 1.088141 2.163403 3.423481 3.896207 9 H 3.411266 3.897448 3.421489 2.161248 1.089378 10 H 2.159226 3.410332 3.886599 3.405815 2.157985 11 O 6.123254 4.965284 3.854836 4.255011 5.573798 12 S 4.787740 3.748856 2.650406 3.006248 4.245120 13 O 4.891728 4.193429 2.902100 2.395163 3.494221 14 C 4.298528 3.789562 2.494571 1.503873 2.541896 15 H 4.867521 4.618277 3.445020 2.196477 2.701123 16 H 4.860983 4.204588 2.868885 2.182428 3.281247 17 C 3.790527 2.521501 1.480693 2.476809 3.765666 18 H 4.472586 3.261347 2.163533 2.855833 4.187438 19 H 4.069534 2.681620 2.178194 3.432695 4.601414 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410952 2.483729 0.000000 9 H 2.159484 4.308538 4.985567 0.000000 10 H 1.088802 2.485142 4.307682 2.484157 0.000000 11 O 6.379778 7.019751 5.144379 6.152302 7.413097 12 S 4.990776 5.705370 4.099032 4.882484 6.005031 13 O 4.610923 5.935289 4.893676 3.795198 5.520026 14 C 3.814541 5.387436 4.656411 2.770000 4.694550 15 H 4.087878 5.937947 5.570262 2.475227 4.779624 16 H 4.494079 5.935611 4.960961 3.517545 5.396876 17 C 4.274709 4.672387 2.754481 4.635805 5.362759 18 H 4.842626 5.375394 3.495352 4.949587 5.917057 19 H 4.851215 4.762966 2.456423 5.556231 5.921520 11 12 13 14 15 11 O 0.000000 12 S 1.458124 0.000000 13 O 2.583877 1.702525 0.000000 14 C 3.657125 2.717776 1.431927 0.000000 15 H 4.474806 3.582584 1.993380 1.108768 0.000000 16 H 3.685837 3.097466 2.079136 1.106722 1.803394 17 C 2.648353 1.845542 2.717461 2.799467 3.895457 18 H 2.828417 2.469075 3.001016 2.846632 3.936525 19 H 2.972572 2.443091 3.694371 3.898551 4.988729 16 17 18 19 16 H 0.000000 17 C 2.848661 0.000000 18 H 2.459095 1.106816 0.000000 19 H 3.917716 1.103116 1.749547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797694 0.7208371 0.5926363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6522193951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755634906002E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762803 0.000143959 0.000868571 2 6 -0.000515686 -0.000005617 -0.000185122 3 6 -0.000126318 -0.000236720 -0.000874413 4 6 -0.000027300 -0.000183844 -0.000658250 5 6 -0.000185514 -0.000028562 0.000042250 6 6 -0.000601347 0.000209018 0.000911104 7 1 -0.000072624 0.000038394 0.000144955 8 1 -0.000052685 -0.000001668 -0.000027691 9 1 -0.000002167 -0.000000837 0.000005488 10 1 -0.000046773 0.000027666 0.000147130 11 8 0.000344322 0.000822271 0.001805530 12 16 0.001976077 0.000239432 0.000119902 13 8 0.000278561 -0.000126460 -0.000332889 14 6 -0.000017306 -0.000202152 -0.000532614 15 1 0.000000646 -0.000017458 -0.000048496 16 1 -0.000022539 -0.000016345 -0.000040054 17 6 -0.000103962 -0.000520170 -0.001096049 18 1 -0.000039276 -0.000118709 -0.000090322 19 1 -0.000023306 -0.000022198 -0.000159029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976077 RMS 0.000502422 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010195693 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79891 # 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 -2.884633 -1.103095 -0.296760 2 6 0 -1.637415 -1.560000 0.136595 3 6 0 -0.624006 -0.638739 0.431616 4 6 0 -0.873630 0.745370 0.311895 5 6 0 -2.129276 1.193433 -0.107809 6 6 0 -3.130520 0.268430 -0.419973 7 1 0 -3.667823 -1.819421 -0.542848 8 1 0 -1.452249 -2.627712 0.235454 9 1 0 -2.324753 2.260512 -0.207296 10 1 0 -4.102718 0.617480 -0.764147 11 8 0 3.206050 -0.426922 0.028048 12 16 0 1.846015 -0.277944 -0.476803 13 8 0 1.359787 1.344914 -0.316354 14 6 0 0.274734 1.685838 0.553172 15 1 0 0.056021 2.734685 0.267560 16 1 0 0.626334 1.664425 1.602419 17 6 0 0.749951 -1.066486 0.780907 18 1 0 1.041487 -0.763734 1.805064 19 1 0 0.899990 -2.159280 0.759183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420040 1.400984 0.000000 4 C 2.798467 2.434918 1.411525 0.000000 5 C 2.424935 2.807678 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798352 2.420053 1.398416 7 H 1.089527 2.156733 3.407112 3.887962 3.410818 8 H 2.158572 1.088149 2.163441 3.423203 3.895811 9 H 3.411059 3.897051 3.421463 2.161244 1.089388 10 H 2.159296 3.410348 3.887077 3.406058 2.158003 11 O 6.136703 4.975419 3.857079 4.254247 5.577607 12 S 4.805446 3.762208 2.656388 3.010927 4.254884 13 O 4.899820 4.198441 2.903407 2.396310 3.498570 14 C 4.299086 3.790161 2.495230 1.503807 2.541382 15 H 4.867696 4.618355 3.445192 2.196268 2.700348 16 H 4.857256 4.203584 2.870313 2.181744 3.277209 17 C 3.791161 2.521549 1.480787 2.477662 3.766563 18 H 4.466234 3.254895 2.162371 2.859129 4.188474 19 H 4.068649 2.680517 2.177592 3.432605 4.600957 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483517 0.000000 9 H 2.159371 4.308398 4.985181 0.000000 10 H 1.088788 2.485275 4.307604 2.484110 0.000000 11 O 6.390333 7.036697 5.156185 6.153654 7.425391 12 S 5.006761 5.725637 4.111844 4.889958 6.022605 13 O 4.618703 5.944845 4.898346 3.798163 5.528891 14 C 3.814684 5.388122 4.657267 2.768735 4.694551 15 H 4.087684 5.938322 5.570567 2.473542 4.779340 16 H 4.489190 5.931201 4.961002 3.512734 5.390794 17 C 4.275766 4.672897 2.754020 4.636730 5.363891 18 H 4.839607 5.367007 3.486661 4.952497 5.913665 19 H 4.850690 4.761901 2.454943 5.555862 5.920980 11 12 13 14 15 11 O 0.000000 12 S 1.458343 0.000000 13 O 2.581995 1.701714 0.000000 14 C 3.651318 2.717759 1.431658 0.000000 15 H 4.469430 3.582470 1.993044 1.108824 0.000000 16 H 3.675229 3.095736 2.078878 1.106798 1.803487 17 C 2.647312 1.845261 2.718591 2.802318 3.897945 18 H 2.820738 2.467827 3.008010 2.855792 3.946390 19 H 2.975489 2.441731 3.694261 3.901066 4.990478 16 17 18 19 16 H 0.000000 17 C 2.854477 0.000000 18 H 2.471714 1.107045 0.000000 19 H 3.925131 1.103259 1.749696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891572 0.7184321 0.5905203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710708153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758235951795E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666260 0.000135402 0.000771940 2 6 -0.000455982 0.000002499 -0.000189742 3 6 -0.000113126 -0.000204715 -0.000797416 4 6 -0.000038824 -0.000158020 -0.000562056 5 6 -0.000182600 -0.000017469 0.000104427 6 6 -0.000540424 0.000195603 0.000854566 7 1 -0.000062630 0.000034369 0.000127102 8 1 -0.000046250 -0.000000743 -0.000029147 9 1 -0.000004277 0.000000158 0.000014007 10 1 -0.000040841 0.000025057 0.000136340 11 8 0.000260119 0.000707805 0.001770915 12 16 0.001889293 0.000246311 0.000113579 13 8 0.000165851 -0.000146753 -0.000452271 14 6 -0.000009282 -0.000185295 -0.000499075 15 1 0.000000716 -0.000015301 -0.000043443 16 1 -0.000013180 -0.000016112 -0.000038525 17 6 -0.000086203 -0.000474624 -0.001039987 18 1 -0.000034658 -0.000112342 -0.000089342 19 1 -0.000021443 -0.000015830 -0.000151873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889293 RMS 0.000472661 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010796093 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.06810 # 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 -2.893181 -1.101205 -0.287332 2 6 0 -1.642715 -1.560287 0.134171 3 6 0 -0.625118 -0.641045 0.421645 4 6 0 -0.873790 0.743394 0.305179 5 6 0 -2.131562 1.193651 -0.106058 6 6 0 -3.137444 0.270748 -0.409128 7 1 0 -3.680165 -1.816096 -0.525295 8 1 0 -1.458630 -2.628389 0.230889 9 1 0 -2.325606 2.261092 -0.204543 10 1 0 -4.111972 0.621654 -0.744672 11 8 0 3.209077 -0.420415 0.045592 12 16 0 1.854753 -0.276697 -0.476496 13 8 0 1.360912 1.343414 -0.321271 14 6 0 0.274692 1.683528 0.546789 15 1 0 0.056047 2.732420 0.261124 16 1 0 0.624914 1.661958 1.596552 17 6 0 0.748649 -1.072402 0.767519 18 1 0 1.037344 -0.779700 1.795644 19 1 0 0.896936 -2.165352 0.736310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420434 1.401125 0.000000 4 C 2.798491 2.434632 1.411408 0.000000 5 C 2.424724 2.807285 2.431861 1.397798 0.000000 6 C 1.398840 2.425299 2.798809 2.420281 1.398356 7 H 1.089514 2.156742 3.407455 3.887984 3.410646 8 H 2.158421 1.088156 2.163485 3.422934 3.895428 9 H 3.410870 3.896665 3.421428 2.161249 1.089396 10 H 2.159364 3.410346 3.887525 3.406293 2.158016 11 O 6.149135 4.984681 3.858905 4.253426 5.581275 12 S 4.822703 3.775287 2.662549 3.016048 4.264956 13 O 4.906589 4.202461 2.904189 2.397156 3.502302 14 C 4.299525 3.790652 2.495788 1.503742 2.540914 15 H 4.867795 4.618359 3.445289 2.196079 2.699679 16 H 4.853976 4.202804 2.871726 2.181174 3.273584 17 C 3.791631 2.521465 1.480856 2.478544 3.767459 18 H 4.459952 3.248465 2.161221 2.862469 4.189575 19 H 4.067584 2.679273 2.176965 3.432513 4.600465 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410724 2.483314 0.000000 9 H 2.159260 4.308268 4.984804 0.000000 10 H 1.088774 2.485399 4.307519 2.484069 0.000000 11 O 6.400219 7.052339 5.166911 6.155141 7.436947 12 S 5.022575 5.745210 4.124239 4.897932 6.039930 13 O 4.625315 5.952864 4.902031 3.800813 5.536485 14 C 3.814760 5.388658 4.657985 2.767604 4.694494 15 H 4.087475 5.938580 5.570766 2.472098 4.779053 16 H 4.484814 5.927293 4.961176 3.508344 5.385319 17 C 4.276713 4.673205 2.753388 4.637686 5.364903 18 H 4.836663 5.358709 3.477930 4.955461 5.910368 19 H 4.850035 4.760618 2.453272 5.555483 5.920293 11 12 13 14 15 11 O 0.000000 12 S 1.458570 0.000000 13 O 2.580967 1.700804 0.000000 14 C 3.645325 2.717755 1.431461 0.000000 15 H 4.464126 3.582487 1.992786 1.108866 0.000000 16 H 3.663284 3.093286 2.078752 1.106853 1.803571 17 C 2.645746 1.845043 2.719650 2.805087 3.900360 18 H 2.812151 2.466534 3.015565 2.865095 3.956347 19 H 2.977901 2.440354 3.693939 3.903458 4.992100 16 17 18 19 16 H 0.000000 17 C 2.859953 0.000000 18 H 2.484236 1.107276 0.000000 19 H 3.932215 1.103405 1.749838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981972 0.7161431 0.5885172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960102648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760669105077E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581450 0.000128928 0.000683160 2 6 -0.000402721 0.000008289 -0.000199013 3 6 -0.000100053 -0.000178112 -0.000728657 4 6 -0.000044073 -0.000136711 -0.000480094 5 6 -0.000174176 -0.000007500 0.000157224 6 6 -0.000485280 0.000184736 0.000805937 7 1 -0.000054281 0.000030749 0.000110894 8 1 -0.000040664 0.000000038 -0.000031210 9 1 -0.000005382 0.000000925 0.000021300 10 1 -0.000035394 0.000022844 0.000127428 11 8 0.000180945 0.000637323 0.001723454 12 16 0.001788141 0.000229727 0.000115271 13 8 0.000079753 -0.000167876 -0.000545955 14 6 0.000001682 -0.000170522 -0.000471768 15 1 0.000001151 -0.000013648 -0.000039621 16 1 -0.000005298 -0.000015453 -0.000037616 17 6 -0.000072004 -0.000436822 -0.000979594 18 1 -0.000030934 -0.000106094 -0.000087317 19 1 -0.000019961 -0.000010820 -0.000143822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788141 RMS 0.000445557 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011445795 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33730 # 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 -2.901171 -1.099286 -0.278470 2 6 0 -1.647662 -1.560493 0.131439 3 6 0 -0.626161 -0.643201 0.411924 4 6 0 -0.874003 0.741563 0.299085 5 6 0 -2.133907 1.193973 -0.103536 6 6 0 -3.144056 0.273112 -0.398207 7 1 0 -3.691614 -1.812778 -0.508991 8 1 0 -1.464519 -2.628986 0.225679 9 1 0 -2.326717 2.261781 -0.200520 10 1 0 -4.120813 0.625831 -0.725219 11 8 0 3.211586 -0.414067 0.063765 12 16 0 1.863486 -0.275499 -0.476170 13 8 0 1.361293 1.341617 -0.327362 14 6 0 0.274825 1.681261 0.540343 15 1 0 0.056194 2.730227 0.254818 16 1 0 0.624587 1.659449 1.590294 17 6 0 0.747431 -1.078211 0.754121 18 1 0 1.033485 -0.795710 1.786080 19 1 0 0.893938 -2.171230 0.713286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420811 1.401271 0.000000 4 C 2.798518 2.434361 1.411286 0.000000 5 C 2.424527 2.806907 2.431913 1.397904 0.000000 6 C 1.398859 2.425247 2.799238 2.420497 1.398291 7 H 1.089501 2.156742 3.407785 3.888004 3.410484 8 H 2.158267 1.088164 2.163533 3.422674 3.895058 9 H 3.410696 3.896292 3.421388 2.161260 1.089402 10 H 2.159430 3.410329 3.887946 3.406518 2.158025 11 O 6.160555 4.993112 3.860313 4.252398 5.584628 12 S 4.839387 3.787949 2.668756 3.021469 4.275202 13 O 4.912128 4.205539 2.904483 2.397718 3.505470 14 C 4.299866 3.791059 2.496275 1.503677 2.540476 15 H 4.867810 4.618292 3.445331 2.195908 2.699081 16 H 4.851172 4.202309 2.873173 2.180713 3.270324 17 C 3.791964 2.521270 1.480909 2.479452 3.768356 18 H 4.453768 3.242111 2.160091 2.865811 4.190687 19 H 4.066386 2.677925 2.176326 3.432424 4.599960 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410608 2.483120 0.000000 9 H 2.159150 4.308148 4.984439 0.000000 10 H 1.088761 2.485514 4.307428 2.484034 0.000000 11 O 6.409354 7.066726 5.176682 6.156525 7.447681 12 S 5.038108 5.763978 4.136075 4.906278 6.056918 13 O 4.630864 5.959453 4.904769 3.803184 5.542935 14 C 3.814775 5.389068 4.658601 2.766568 4.694380 15 H 4.087231 5.938718 5.570869 2.470837 4.778738 16 H 4.480931 5.923931 4.961574 3.504285 5.380408 17 C 4.277571 4.673347 2.752613 4.638672 5.365818 18 H 4.833771 5.350546 3.469262 4.958406 5.907130 19 H 4.849291 4.759174 2.451453 5.555110 5.919508 11 12 13 14 15 11 O 0.000000 12 S 1.458802 0.000000 13 O 2.580502 1.699825 0.000000 14 C 3.638969 2.717729 1.431323 0.000000 15 H 4.458652 3.582601 1.992599 1.108897 0.000000 16 H 3.649976 3.090173 2.078740 1.106891 1.803644 17 C 2.643811 1.844869 2.720662 2.807801 3.902731 18 H 2.802881 2.465217 3.023617 2.874511 3.966370 19 H 2.980098 2.438980 3.693435 3.905752 4.993624 16 17 18 19 16 H 0.000000 17 C 2.865146 0.000000 18 H 2.496665 1.107507 0.000000 19 H 3.939009 1.103550 1.749976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068918 0.7139827 0.5866386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278189187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762953704694E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507626 0.000124071 0.000602632 2 6 -0.000356149 0.000012547 -0.000209789 3 6 -0.000087713 -0.000155859 -0.000667119 4 6 -0.000045480 -0.000119147 -0.000409959 5 6 -0.000162588 0.000001236 0.000201145 6 6 -0.000435632 0.000175637 0.000762645 7 1 -0.000047296 0.000027576 0.000096365 8 1 -0.000035915 0.000000760 -0.000033407 9 1 -0.000005770 0.000001445 0.000027418 10 1 -0.000030428 0.000020926 0.000119778 11 8 0.000109470 0.000595669 0.001666031 12 16 0.001682411 0.000200604 0.000122342 13 8 0.000013253 -0.000188928 -0.000617614 14 6 0.000013545 -0.000157861 -0.000448597 15 1 0.000001785 -0.000012394 -0.000036657 16 1 0.000001234 -0.000014582 -0.000037136 17 6 -0.000060453 -0.000404781 -0.000918050 18 1 -0.000027922 -0.000100039 -0.000084610 19 1 -0.000018726 -0.000006881 -0.000135418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682411 RMS 0.000420753 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012125606 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.60651 # 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 -2.908627 -1.097332 -0.270189 2 6 0 -1.652269 -1.560626 0.128375 3 6 0 -0.627131 -0.645230 0.402457 4 6 0 -0.874233 0.739857 0.293575 5 6 0 -2.136260 1.194397 -0.100285 6 6 0 -3.150350 0.275529 -0.387216 7 1 0 -3.702224 -1.809455 -0.493946 8 1 0 -1.469951 -2.629514 0.219785 9 1 0 -2.327999 2.262580 -0.195292 10 1 0 -4.129241 0.630033 -0.705767 11 8 0 3.213569 -0.407689 0.082419 12 16 0 1.872144 -0.274411 -0.475796 13 8 0 1.361030 1.339505 -0.334514 14 6 0 0.275151 1.679032 0.533825 15 1 0 0.056489 2.728087 0.248573 16 1 0 0.625286 1.656945 1.583669 17 6 0 0.746285 -1.083934 0.740810 18 1 0 1.029861 -0.811711 1.776457 19 1 0 0.890978 -2.176932 0.690281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421172 1.401421 0.000000 4 C 2.798544 2.434102 1.411162 0.000000 5 C 2.424343 2.806543 2.431964 1.398015 0.000000 6 C 1.398883 2.425190 2.799646 2.420700 1.398222 7 H 1.089488 2.156737 3.408102 3.888022 3.410328 8 H 2.158111 1.088171 2.163585 3.422423 3.894702 9 H 3.410535 3.895931 3.421347 2.161276 1.089406 10 H 2.159494 3.410303 3.888345 3.406732 2.158028 11 O 6.170999 5.000776 3.861324 4.251067 5.587552 12 S 4.855434 3.800113 2.674922 3.027087 4.285524 13 O 4.916531 4.207731 2.904321 2.398015 3.508128 14 C 4.300124 3.791401 2.496710 1.503613 2.540053 15 H 4.867736 4.618156 3.445327 2.195752 2.698529 16 H 4.848853 4.202131 2.874686 2.180356 3.267383 17 C 3.792187 2.520987 1.480951 2.480385 3.769257 18 H 4.447699 3.235873 2.158984 2.869124 4.191772 19 H 4.065100 2.676505 2.175686 3.432346 4.599459 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482932 0.000000 9 H 2.159043 4.308034 4.984087 0.000000 10 H 1.088748 2.485621 4.307332 2.484002 0.000000 11 O 6.417696 7.079925 5.185628 6.157633 7.457544 12 S 5.053289 5.781891 4.147281 4.914897 6.073510 13 O 4.635448 5.964722 4.906609 3.805311 5.548356 14 C 3.814734 5.389375 4.659137 2.765598 4.694214 15 H 4.086941 5.938733 5.570882 2.469716 4.778381 16 H 4.477514 5.921128 4.962250 3.500484 5.376020 17 C 4.278358 4.673354 2.751724 4.639684 5.366658 18 H 4.830915 5.342551 3.460736 4.961279 5.903930 19 H 4.848495 4.757619 2.449527 5.554757 5.918665 11 12 13 14 15 11 O 0.000000 12 S 1.459037 0.000000 13 O 2.580391 1.698800 0.000000 14 C 3.632145 2.717658 1.431232 0.000000 15 H 4.452848 3.582779 1.992481 1.108918 0.000000 16 H 3.635337 3.086453 2.078825 1.106912 1.803706 17 C 2.641643 1.844727 2.721633 2.810478 3.905076 18 H 2.793130 2.463894 3.032095 2.884012 3.976437 19 H 2.982306 2.437624 3.692761 3.907964 4.995067 16 17 18 19 16 H 0.000000 17 C 2.870099 0.000000 18 H 2.509007 1.107738 0.000000 19 H 3.945548 1.103692 1.750113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152474 0.7119548 0.5848887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3667760266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765105528818E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443723 0.000120313 0.000530460 2 6 -0.000315848 0.000015745 -0.000219989 3 6 -0.000076424 -0.000137139 -0.000611938 4 6 -0.000044471 -0.000104644 -0.000349951 5 6 -0.000149296 0.000008611 0.000236719 6 6 -0.000391018 0.000167570 0.000723104 7 1 -0.000041434 0.000024838 0.000083496 8 1 -0.000031921 0.000001471 -0.000035427 9 1 -0.000005656 0.000001718 0.000032425 10 1 -0.000025926 0.000019219 0.000112998 11 8 0.000046084 0.000571838 0.001601639 12 16 0.001577464 0.000166464 0.000132348 13 8 -0.000038042 -0.000208758 -0.000670087 14 6 0.000025133 -0.000147031 -0.000428273 15 1 0.000002498 -0.000011439 -0.000034310 16 1 0.000006545 -0.000013615 -0.000036941 17 6 -0.000050857 -0.000377142 -0.000857706 18 1 -0.000025454 -0.000094251 -0.000081510 19 1 -0.000017653 -0.000003769 -0.000127057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601639 RMS 0.000397980 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012818826 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.87574 # 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 -2.915579 -1.095338 -0.262483 2 6 0 -1.656557 -1.560693 0.124977 3 6 0 -0.628024 -0.647150 0.393245 4 6 0 -0.874453 0.738258 0.288609 5 6 0 -2.138582 1.194916 -0.096358 6 6 0 -3.156326 0.278003 -0.376168 7 1 0 -3.712056 -1.806119 -0.480130 8 1 0 -1.474968 -2.629979 0.213211 9 1 0 -2.329385 2.263483 -0.188944 10 1 0 -4.137260 0.634269 -0.686313 11 8 0 3.215032 -0.401154 0.101428 12 16 0 1.880680 -0.273472 -0.475359 13 8 0 1.360213 1.337068 -0.342609 14 6 0 0.275676 1.676835 0.527231 15 1 0 0.056946 2.725985 0.242337 16 1 0 0.626931 1.654483 1.576704 17 6 0 0.745202 -1.089586 0.727650 18 1 0 1.026431 -0.827668 1.766833 19 1 0 0.888044 -2.182475 0.667411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421520 1.401574 0.000000 4 C 2.798566 2.433853 1.411039 0.000000 5 C 2.424167 2.806193 2.432017 1.398127 0.000000 6 C 1.398910 2.425131 2.800039 2.420890 1.398151 7 H 1.089475 2.156725 3.408408 3.888034 3.410178 8 H 2.157954 1.088178 2.163639 3.422181 3.894360 9 H 3.410383 3.895583 3.421310 2.161295 1.089410 10 H 2.159555 3.410269 3.888730 3.406934 2.158028 11 O 6.180511 5.007741 3.861962 4.249374 5.589968 12 S 4.870819 3.811744 2.680990 3.032821 4.295844 13 O 4.919901 4.209105 2.903738 2.398071 3.510330 14 C 4.300313 3.791691 2.497105 1.503550 2.539636 15 H 4.867572 4.617952 3.445287 2.195610 2.698005 16 H 4.847010 4.202284 2.876283 2.180095 3.264721 17 C 3.792323 2.520636 1.480988 2.481341 3.770166 18 H 4.441757 3.229774 2.157904 2.872391 4.192807 19 H 4.063756 2.675040 2.175051 3.432283 4.598975 6 7 8 9 10 6 C 0.000000 7 H 2.159446 0.000000 8 H 3.410380 2.482747 0.000000 9 H 2.158939 4.307927 4.983746 0.000000 10 H 1.088736 2.485720 4.307233 2.483975 0.000000 11 O 6.425228 7.092016 5.193867 6.158341 7.466514 12 S 5.068076 5.798942 4.157840 4.923700 6.089672 13 O 4.639168 5.968791 4.907612 3.807229 5.552862 14 C 3.814643 5.389596 4.659614 2.764670 4.694000 15 H 4.086598 5.938628 5.570813 2.468701 4.777973 16 H 4.474533 5.918880 4.963235 3.496884 5.372113 17 C 4.279093 4.673254 2.750748 4.640722 5.367439 18 H 4.828087 5.334742 3.452399 4.964048 5.900753 19 H 4.847673 4.755987 2.447525 5.554433 5.917794 11 12 13 14 15 11 O 0.000000 12 S 1.459274 0.000000 13 O 2.580492 1.697748 0.000000 14 C 3.624798 2.717521 1.431183 0.000000 15 H 4.446613 3.582992 1.992425 1.108929 0.000000 16 H 3.619441 3.082184 2.078994 1.106921 1.803756 17 C 2.639347 1.844609 2.722562 2.813131 3.907404 18 H 2.783068 2.462580 3.040928 2.893576 3.986532 19 H 2.984680 2.436297 3.691919 3.910104 4.996438 16 17 18 19 16 H 0.000000 17 C 2.874856 0.000000 18 H 2.521274 1.107968 0.000000 19 H 3.951865 1.103829 1.750252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232704 0.7100580 0.5832677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128450465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767137567612E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388606 0.000117217 0.000466535 2 6 -0.000281132 0.000018155 -0.000228326 3 6 -0.000066270 -0.000121341 -0.000562472 4 6 -0.000041897 -0.000092601 -0.000298806 5 6 -0.000135208 0.000014537 0.000264530 6 6 -0.000350938 0.000159956 0.000686321 7 1 -0.000036489 0.000022500 0.000072224 8 1 -0.000028581 0.000002187 -0.000037076 9 1 -0.000005199 0.000001764 0.000036379 10 1 -0.000021859 0.000017652 0.000106839 11 8 -0.000009564 0.000558134 0.001532825 12 16 0.001475884 0.000132164 0.000143308 13 8 -0.000076964 -0.000226336 -0.000705678 14 6 0.000035733 -0.000137649 -0.000409984 15 1 0.000003208 -0.000010708 -0.000032424 16 1 0.000010752 -0.000012606 -0.000036911 17 6 -0.000042783 -0.000352954 -0.000800036 18 1 -0.000023402 -0.000088797 -0.000078249 19 1 -0.000016686 -0.000001273 -0.000118999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532825 RMS 0.000376949 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013520117 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14497 # 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 -2.922064 -1.093307 -0.255327 2 6 0 -1.660552 -1.560701 0.121263 3 6 0 -0.628842 -0.648980 0.384280 4 6 0 -0.874643 0.736749 0.284138 5 6 0 -2.140841 1.195518 -0.091819 6 6 0 -3.161989 0.280529 -0.365079 7 1 0 -3.721179 -1.802768 -0.467480 8 1 0 -1.479618 -2.630387 0.205995 9 1 0 -2.330815 2.264478 -0.181575 10 1 0 -4.144880 0.638540 -0.666864 11 8 0 3.215982 -0.394385 0.120682 12 16 0 1.889064 -0.272694 -0.474848 13 8 0 1.358927 1.334313 -0.351521 14 6 0 0.276395 1.674667 0.520561 15 1 0 0.057567 2.723909 0.236066 16 1 0 0.629426 1.652093 1.569430 17 6 0 0.744176 -1.095181 0.714676 18 1 0 1.023161 -0.843561 1.757246 19 1 0 0.885130 -2.187870 0.644742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421857 1.401727 0.000000 4 C 2.798582 2.433610 1.410919 0.000000 5 C 2.423998 2.805856 2.432075 1.398239 0.000000 6 C 1.398940 2.425071 2.800422 2.421069 1.398077 7 H 1.089463 2.156710 3.408706 3.888039 3.410031 8 H 2.157796 1.088185 2.163696 3.421946 3.894029 9 H 3.410239 3.895247 3.421277 2.161314 1.089413 10 H 2.159615 3.410233 3.889105 3.407125 2.158025 11 O 6.189142 5.014069 3.862250 4.247281 5.591825 12 S 4.885545 3.822838 2.686921 3.038603 4.306100 13 O 4.922345 4.209737 2.902771 2.397912 3.512135 14 C 4.300444 3.791940 2.497471 1.503487 2.539218 15 H 4.867320 4.617683 3.445215 2.195479 2.697496 16 H 4.845620 4.202765 2.877978 2.179920 3.262298 17 C 3.792390 2.520232 1.481025 2.482319 3.771082 18 H 4.435947 3.223825 2.156852 2.875603 4.193781 19 H 4.062379 2.673551 2.174428 3.432235 4.598516 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410268 2.482563 0.000000 9 H 2.158837 4.307824 4.983417 0.000000 10 H 1.088724 2.485812 4.307132 2.483951 0.000000 11 O 6.431951 7.103076 5.201505 6.158560 7.474587 12 S 5.082445 5.815154 4.167768 4.932608 6.105383 13 O 4.642126 5.971784 4.907853 3.808974 5.556567 14 C 3.814507 5.389748 4.660046 2.763768 4.693742 15 H 4.086199 5.938409 5.570667 2.467766 4.777510 16 H 4.471950 5.917164 4.964540 3.493431 5.368640 17 C 4.279787 4.673069 2.749705 4.641782 5.368175 18 H 4.825280 5.327124 3.444276 4.966698 5.897591 19 H 4.846845 4.754306 2.445477 5.554143 5.916917 11 12 13 14 15 11 O 0.000000 12 S 1.459512 0.000000 13 O 2.580703 1.696681 0.000000 14 C 3.616912 2.717306 1.431168 0.000000 15 H 4.439894 3.583212 1.992429 1.108933 0.000000 16 H 3.602391 3.077428 2.079233 1.106918 1.803794 17 C 2.637000 1.844511 2.723442 2.815769 3.909724 18 H 2.772826 2.461284 3.050045 2.903191 3.996649 19 H 2.987323 2.435009 3.690908 3.912182 4.997745 16 17 18 19 16 H 0.000000 17 C 2.879459 0.000000 18 H 2.533494 1.108195 0.000000 19 H 3.957998 1.103961 1.750395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309666 0.7082880 0.5817722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2657756193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769060327585E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341149 0.000114408 0.000410562 2 6 -0.000251304 0.000019963 -0.000234137 3 6 -0.000057245 -0.000107973 -0.000518077 4 6 -0.000038326 -0.000082563 -0.000255540 5 6 -0.000120925 0.000018993 0.000285159 6 6 -0.000314897 0.000152450 0.000651658 7 1 -0.000032286 0.000020517 0.000062462 8 1 -0.000025788 0.000002900 -0.000038256 9 1 -0.000004512 0.000001609 0.000039341 10 1 -0.000018188 0.000016182 0.000101143 11 8 -0.000058523 0.000549407 0.001461231 12 16 0.001379213 0.000100539 0.000154168 13 8 -0.000105489 -0.000240920 -0.000726365 14 6 0.000044944 -0.000129345 -0.000393199 15 1 0.000003860 -0.000010137 -0.000030899 16 1 0.000013966 -0.000011577 -0.000036941 17 6 -0.000035884 -0.000331532 -0.000745913 18 1 -0.000021675 -0.000083708 -0.000075005 19 1 -0.000015791 0.000000786 -0.000111394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461231 RMS 0.000357364 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014243337 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41421 # 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 -2.928123 -1.091240 -0.248682 2 6 0 -1.664284 -1.560654 0.117259 3 6 0 -0.629586 -0.650733 0.375549 4 6 0 -0.874787 0.735315 0.280109 5 6 0 -2.143014 1.196192 -0.086735 6 6 0 -3.167349 0.283100 -0.353962 7 1 0 -3.729665 -1.799401 -0.455908 8 1 0 -1.483952 -2.630743 0.198193 9 1 0 -2.332241 2.265549 -0.173296 10 1 0 -4.152111 0.642842 -0.647431 11 8 0 3.216431 -0.387342 0.140093 12 16 0 1.897278 -0.272078 -0.474257 13 8 0 1.357255 1.331254 -0.361124 14 6 0 0.277300 1.672526 0.513814 15 1 0 0.058349 2.721848 0.229720 16 1 0 0.632665 1.649802 1.561878 17 6 0 0.743202 -1.100731 0.701903 18 1 0 1.020027 -0.859390 1.747713 19 1 0 0.882235 -2.193132 0.622299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422185 1.401881 0.000000 4 C 2.798591 2.433372 1.410802 0.000000 5 C 2.423833 2.805529 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800798 2.421236 1.398002 7 H 1.089452 2.156691 3.408995 3.888038 3.409887 8 H 2.157637 1.088191 2.163755 3.421716 3.893710 9 H 3.410100 3.894922 3.421252 2.161334 1.089415 10 H 2.159672 3.410194 3.889473 3.407306 2.158019 11 O 6.196947 5.019817 3.862209 4.244764 5.593092 12 S 4.899633 3.833412 2.692693 3.044381 4.316243 13 O 4.923980 4.209713 2.901465 2.397568 3.513604 14 C 4.300527 3.792157 2.497817 1.503425 2.538793 15 H 4.866982 4.617351 3.445116 2.195357 2.696992 16 H 4.844651 4.203561 2.879777 2.179823 3.260074 17 C 3.792403 2.519787 1.481064 2.483317 3.772008 18 H 4.430263 3.218024 2.155828 2.878761 4.194692 19 H 4.060985 2.672050 2.173818 3.432204 4.598084 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410158 2.482379 0.000000 9 H 2.158737 4.307723 4.983098 0.000000 10 H 1.088712 2.485898 4.307030 2.483930 0.000000 11 O 6.437874 7.113183 5.208629 6.158230 7.481769 12 S 5.096385 5.830570 4.177105 4.941554 6.120635 13 O 4.644428 5.973838 4.907414 3.810586 5.559585 14 C 3.814334 5.389843 4.660445 2.762879 4.693444 15 H 4.085743 5.938083 5.570450 2.466891 4.776990 16 H 4.469723 5.915943 4.966162 3.490078 5.365547 17 C 4.280449 4.672815 2.748613 4.642861 5.368876 18 H 4.822492 5.319693 3.436366 4.969227 5.894440 19 H 4.846023 4.752596 2.443401 5.553887 5.916045 11 12 13 14 15 11 O 0.000000 12 S 1.459751 0.000000 13 O 2.580955 1.695611 0.000000 14 C 3.608492 2.717002 1.431183 0.000000 15 H 4.432672 3.583411 1.992487 1.108930 0.000000 16 H 3.584309 3.072248 2.079529 1.106905 1.803820 17 C 2.634657 1.844427 2.724269 2.818404 3.912045 18 H 2.762510 2.460011 3.059385 2.912859 4.006793 19 H 2.990296 2.433762 3.689724 3.914209 4.998994 16 17 18 19 16 H 0.000000 17 C 2.883957 0.000000 18 H 2.545707 1.108421 0.000000 19 H 3.963992 1.104086 1.750546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383421 0.7066387 0.5803969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2251793821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770882023906E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300260 0.000111565 0.000362061 2 6 -0.000225736 0.000021310 -0.000237152 3 6 -0.000049291 -0.000096590 -0.000478181 4 6 -0.000034170 -0.000074214 -0.000219266 5 6 -0.000106870 0.000022024 0.000299157 6 6 -0.000282417 0.000144898 0.000618696 7 1 -0.000028677 0.000018841 0.000054106 8 1 -0.000023451 0.000003593 -0.000038934 9 1 -0.000003682 0.000001288 0.000041396 10 1 -0.000014877 0.000014782 0.000095808 11 8 -0.000101346 0.000542263 0.001388105 12 16 0.001287713 0.000073017 0.000164165 13 8 -0.000125142 -0.000252013 -0.000733940 14 6 0.000052555 -0.000121796 -0.000377538 15 1 0.000004418 -0.000009671 -0.000029657 16 1 0.000016290 -0.000010533 -0.000036927 17 6 -0.000029904 -0.000312334 -0.000695686 18 1 -0.000020203 -0.000078986 -0.000071903 19 1 -0.000014950 0.000002557 -0.000104309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388105 RMS 0.000338901 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014995844 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68346 # 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 -2.933798 -1.089141 -0.242496 2 6 0 -1.667784 -1.560559 0.112999 3 6 0 -0.630260 -0.652422 0.367033 4 6 0 -0.874873 0.733941 0.276464 5 6 0 -2.145081 1.196921 -0.081176 6 6 0 -3.172418 0.285707 -0.342827 7 1 0 -3.737586 -1.796019 -0.445302 8 1 0 -1.488016 -2.631049 0.189873 9 1 0 -2.333625 2.266679 -0.164223 10 1 0 -4.158970 0.647164 -0.628017 11 8 0 3.216388 -0.380012 0.159591 12 16 0 1.905315 -0.271612 -0.473585 13 8 0 1.355274 1.327915 -0.371295 14 6 0 0.278374 1.670413 0.506987 15 1 0 0.059279 2.719796 0.223261 16 1 0 0.636540 1.647634 1.554075 17 6 0 0.742274 -1.106250 0.689324 18 1 0 1.017004 -0.875166 1.738236 19 1 0 0.879356 -2.198272 0.600073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422506 1.402034 0.000000 4 C 2.798593 2.433138 1.410689 0.000000 5 C 2.423670 2.805212 2.432210 1.398459 0.000000 6 C 1.399004 2.424953 2.801170 2.421394 1.397925 7 H 1.089441 2.156670 3.409278 3.888030 3.409743 8 H 2.157477 1.088198 2.163814 3.421491 3.893399 9 H 3.409965 3.894605 3.421233 2.161353 1.089416 10 H 2.159729 3.410155 3.889838 3.407478 2.158012 11 O 6.203977 5.025036 3.861857 4.241812 5.593750 12 S 4.913122 3.843501 2.698295 3.050107 4.326232 13 O 4.924925 4.209121 2.899864 2.397072 3.514800 14 C 4.300571 3.792352 2.498153 1.503362 2.538359 15 H 4.866563 4.616962 3.444995 2.195242 2.696486 16 H 4.844060 4.204653 2.881686 2.179792 3.258007 17 C 3.792373 2.519311 1.481108 2.484335 3.772942 18 H 4.424694 3.212358 2.154830 2.881874 4.195544 19 H 4.059586 2.670550 2.173223 3.432188 4.597679 6 7 8 9 10 6 C 0.000000 7 H 2.159513 0.000000 8 H 3.410050 2.482194 0.000000 9 H 2.158639 4.307624 4.982788 0.000000 10 H 1.088701 2.485979 4.306927 2.483912 0.000000 11 O 6.443015 7.122410 5.215314 6.157310 7.488078 12 S 5.109899 5.845250 4.185907 4.950478 6.135434 13 O 4.646181 5.975087 4.906384 3.812103 5.562033 14 C 3.814126 5.389893 4.660823 2.761991 4.693111 15 H 4.085231 5.937655 5.570168 2.466059 4.776411 16 H 4.467801 5.915170 4.968089 3.486781 5.362777 17 C 4.281086 4.672506 2.747482 4.643958 5.369548 18 H 4.819720 5.312432 3.428655 4.971645 5.891294 19 H 4.845212 4.750870 2.441313 5.553663 5.915187 11 12 13 14 15 11 O 0.000000 12 S 1.459991 0.000000 13 O 2.581201 1.694549 0.000000 14 C 3.599563 2.716601 1.431223 0.000000 15 H 4.424952 3.583569 1.992594 1.108921 0.000000 16 H 3.565326 3.066709 2.079868 1.106886 1.803836 17 C 2.632352 1.844354 2.725039 2.821047 3.914374 18 H 2.752197 2.458765 3.068894 2.922588 4.016981 19 H 2.993628 2.432560 3.688366 3.916193 5.000190 16 17 18 19 16 H 0.000000 17 C 2.888399 0.000000 18 H 2.557966 1.108644 0.000000 19 H 3.969896 1.104205 1.750706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454037 0.7051027 0.5791345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1905726270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772608801806E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265000 0.000108544 0.000320423 2 6 -0.000203767 0.000022288 -0.000237340 3 6 -0.000042330 -0.000086907 -0.000442259 4 6 -0.000029775 -0.000067186 -0.000189191 5 6 -0.000093244 0.000023737 0.000307179 6 6 -0.000253122 0.000137158 0.000587082 7 1 -0.000025548 0.000017415 0.000047026 8 1 -0.000021490 0.000004252 -0.000039113 9 1 -0.000002768 0.000000841 0.000042615 10 1 -0.000011874 0.000013430 0.000090759 11 8 -0.000138745 0.000534577 0.001314114 12 16 0.001201460 0.000050141 0.000173026 13 8 -0.000137171 -0.000259405 -0.000730116 14 6 0.000058456 -0.000114750 -0.000362669 15 1 0.000004857 -0.000009272 -0.000028636 16 1 0.000017827 -0.000009481 -0.000036792 17 6 -0.000024670 -0.000294923 -0.000649330 18 1 -0.000018944 -0.000074619 -0.000069031 19 1 -0.000014152 0.000004161 -0.000097747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314114 RMS 0.000321276 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015805084 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.95273 # 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 -2.939133 -1.087016 -0.236711 2 6 0 -1.671081 -1.560421 0.108520 3 6 0 -0.630867 -0.654060 0.358706 4 6 0 -0.874891 0.732614 0.273145 5 6 0 -2.147030 1.197692 -0.075213 6 6 0 -3.177213 0.288339 -0.331679 7 1 0 -3.745016 -1.792623 -0.435540 8 1 0 -1.491858 -2.631308 0.181111 9 1 0 -2.334933 2.267851 -0.154468 10 1 0 -4.165476 0.651499 -0.608622 11 8 0 3.215866 -0.372398 0.179122 12 16 0 1.913173 -0.271281 -0.472832 13 8 0 1.353061 1.324323 -0.381916 14 6 0 0.279600 1.668329 0.500077 15 1 0 0.060344 2.717745 0.216655 16 1 0 0.640940 1.645612 1.546049 17 6 0 0.741390 -1.111749 0.676922 18 1 0 1.014073 -0.890914 1.728804 19 1 0 0.876492 -2.203301 0.578031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422822 1.402187 0.000000 4 C 2.798589 2.432906 1.410580 0.000000 5 C 2.423510 2.804902 2.432288 1.398566 0.000000 6 C 1.399036 2.424897 2.801541 2.421545 1.397846 7 H 1.089431 2.156647 3.409556 3.888016 3.409601 8 H 2.157317 1.088204 2.163875 3.421270 3.893095 9 H 3.409832 3.894295 3.421222 2.161372 1.089417 10 H 2.159783 3.410116 3.890202 3.407644 2.158003 11 O 6.210283 5.029775 3.861209 4.238418 5.593793 12 S 4.926059 3.853145 2.703723 3.055747 4.336039 13 O 4.925299 4.208053 2.898015 2.396455 3.515784 14 C 4.300585 3.792532 2.498485 1.503300 2.537911 15 H 4.866068 4.616518 3.444855 2.195132 2.695969 16 H 4.843802 4.206017 2.883708 2.179816 3.256056 17 C 3.792307 2.518810 1.481158 2.485372 3.773883 18 H 4.419225 3.206807 2.153856 2.884957 4.196347 19 H 4.058189 2.669057 2.172644 3.432186 4.597300 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482009 0.000000 9 H 2.158543 4.307526 4.982484 0.000000 10 H 1.088689 2.486056 4.306823 2.483896 0.000000 11 O 6.447399 7.130829 5.221623 6.155775 7.493538 12 S 5.123000 5.859264 4.194235 4.959330 6.149791 13 O 4.647491 5.975668 4.904852 3.813565 5.564022 14 C 3.813889 5.389907 4.661189 2.761094 4.692745 15 H 4.084662 5.937132 5.569826 2.465257 4.775773 16 H 4.466134 5.914792 4.970305 3.483499 5.360271 17 C 4.281702 4.672151 2.746322 4.645069 5.370195 18 H 4.816961 5.305317 3.421113 4.973968 5.888151 19 H 4.844417 4.749139 2.439225 5.553468 5.914344 11 12 13 14 15 11 O 0.000000 12 S 1.460232 0.000000 13 O 2.581408 1.693500 0.000000 14 C 3.590158 2.716100 1.431283 0.000000 15 H 4.416753 3.583664 1.992745 1.108908 0.000000 16 H 3.545574 3.060872 2.080239 1.106860 1.803843 17 C 2.630109 1.844288 2.725752 2.823713 3.916720 18 H 2.741946 2.457545 3.078527 2.932396 4.027235 19 H 2.997333 2.431403 3.686834 3.918147 5.001339 16 17 18 19 16 H 0.000000 17 C 2.892838 0.000000 18 H 2.570329 1.108865 0.000000 19 H 3.975761 1.104318 1.750876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521585 0.7036719 0.5779771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614176273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774245029026E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234473 0.000105189 0.000284966 2 6 -0.000184885 0.000022965 -0.000234845 3 6 -0.000036254 -0.000078602 -0.000409784 4 6 -0.000025386 -0.000061242 -0.000164534 5 6 -0.000080235 0.000024272 0.000309850 6 6 -0.000226631 0.000129237 0.000556534 7 1 -0.000022804 0.000016187 0.000041083 8 1 -0.000019838 0.000004860 -0.000038819 9 1 -0.000001820 0.000000305 0.000043082 10 1 -0.000009136 0.000012112 0.000085941 11 8 -0.000171230 0.000525048 0.001239666 12 16 0.001120207 0.000031904 0.000180662 13 8 -0.000142706 -0.000263081 -0.000716546 14 6 0.000062643 -0.000108027 -0.000348298 15 1 0.000005166 -0.000008909 -0.000027775 16 1 0.000018681 -0.000008423 -0.000036470 17 6 -0.000020047 -0.000278919 -0.000606595 18 1 -0.000017864 -0.000070573 -0.000066441 19 1 -0.000013387 0.000005696 -0.000091676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239666 RMS 0.000304239 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016696916 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.22199 # 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 -2.944170 -1.084870 -0.231266 2 6 0 -1.674205 -1.560247 0.103858 3 6 0 -0.631411 -0.655658 0.350543 4 6 0 -0.874836 0.731322 0.270090 5 6 0 -2.148851 1.198490 -0.068911 6 6 0 -3.181752 0.290986 -0.320520 7 1 0 -3.752021 -1.789215 -0.426492 8 1 0 -1.495520 -2.631523 0.171978 9 1 0 -2.336142 2.269048 -0.144142 10 1 0 -4.171650 0.655833 -0.589240 11 8 0 3.214876 -0.364514 0.198647 12 16 0 1.920858 -0.271064 -0.472000 13 8 0 1.350685 1.320509 -0.392880 14 6 0 0.280959 1.666275 0.493080 15 1 0 0.061525 2.715693 0.209868 16 1 0 0.645759 1.643755 1.537824 17 6 0 0.740544 -1.117241 0.664666 18 1 0 1.011215 -0.906667 1.719399 19 1 0 0.873643 -2.208230 0.556122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423134 1.402339 0.000000 4 C 2.798581 2.432676 1.410475 0.000000 5 C 2.423349 2.804597 2.432371 1.398672 0.000000 6 C 1.399068 2.424842 2.801910 2.421690 1.397768 7 H 1.089422 2.156622 3.409830 3.887998 3.409457 8 H 2.157158 1.088210 2.163935 3.421053 3.892797 9 H 3.409700 3.893991 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890564 3.407804 2.157993 11 O 6.215914 5.034072 3.860281 4.234584 5.593223 12 S 4.938495 3.862394 2.708979 3.061270 4.345642 13 O 4.925215 4.206598 2.895966 2.395749 3.516618 14 C 4.300573 3.792704 2.498821 1.503238 2.537447 15 H 4.865499 4.616022 3.444700 2.195023 2.695438 16 H 4.843828 4.207627 2.885845 2.179884 3.254183 17 C 3.792210 2.518288 1.481214 2.486428 3.774831 18 H 4.413833 3.201347 2.152904 2.888025 4.197113 19 H 4.056799 2.667575 2.172080 3.432194 4.596942 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409838 2.481823 0.000000 9 H 2.158447 4.307428 4.982185 0.000000 10 H 1.088678 2.486129 4.306719 2.483881 0.000000 11 O 6.451052 7.138503 5.227607 6.153613 7.498176 12 S 5.135706 5.872683 4.202156 4.968068 6.163727 13 O 4.648456 5.975711 4.902908 3.815008 5.565657 14 C 3.813625 5.389894 4.661551 2.760182 4.692349 15 H 4.084037 5.936522 5.569430 2.464472 4.775078 16 H 4.464669 5.914753 4.972788 3.480192 5.357968 17 C 4.282301 4.671757 2.745137 4.646194 5.370821 18 H 4.814210 5.298317 3.413702 4.976218 5.885007 19 H 4.843636 4.747407 2.437146 5.553297 5.913518 11 12 13 14 15 11 O 0.000000 12 S 1.460474 0.000000 13 O 2.581553 1.692472 0.000000 14 C 3.580316 2.715498 1.431360 0.000000 15 H 4.408109 3.583682 1.992932 1.108891 0.000000 16 H 3.525181 3.054800 2.080631 1.106832 1.803843 17 C 2.627944 1.844225 2.726408 2.826415 3.919093 18 H 2.731801 2.456353 3.088248 2.942306 4.037584 19 H 3.001408 2.430289 3.685128 3.920081 5.002444 16 17 18 19 16 H 0.000000 17 C 2.897325 0.000000 18 H 2.582863 1.109084 0.000000 19 H 3.981640 1.104424 1.751058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586140 0.7023380 0.5769160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371538211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775793631984E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207909 0.000101442 0.000254946 2 6 -0.000168589 0.000023390 -0.000229888 3 6 -0.000030974 -0.000071427 -0.000380250 4 6 -0.000021209 -0.000056141 -0.000144538 5 6 -0.000067931 0.000023796 0.000307810 6 6 -0.000202623 0.000121131 0.000526798 7 1 -0.000020373 0.000015107 0.000036136 8 1 -0.000018436 0.000005407 -0.000038093 9 1 -0.000000869 -0.000000285 0.000042882 10 1 -0.000006621 0.000010819 0.000081302 11 8 -0.000199200 0.000512934 0.001165017 12 16 0.001043559 0.000017991 0.000187082 13 8 -0.000142798 -0.000263175 -0.000694810 14 6 0.000065179 -0.000101495 -0.000334157 15 1 0.000005345 -0.000008562 -0.000027020 16 1 0.000018954 -0.000007369 -0.000035919 17 6 -0.000015916 -0.000263995 -0.000567103 18 1 -0.000016936 -0.000066805 -0.000064157 19 1 -0.000012651 0.000007236 -0.000086039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165017 RMS 0.000287598 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017698085 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.49127 # 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 -2.948948 -1.082708 -0.226098 2 6 0 -1.677184 -1.560041 0.099050 3 6 0 -0.631898 -0.657223 0.342514 4 6 0 -0.874701 0.730053 0.267243 5 6 0 -2.150539 1.199301 -0.062332 6 6 0 -3.186053 0.293638 -0.309348 7 1 0 -3.758666 -1.785800 -0.418031 8 1 0 -1.499041 -2.631697 0.162547 9 1 0 -2.337230 2.270253 -0.133350 10 1 0 -4.177514 0.660156 -0.569859 11 8 0 3.213430 -0.356383 0.218138 12 16 0 1.928378 -0.270940 -0.471089 13 8 0 1.348210 1.316506 -0.404089 14 6 0 0.282432 1.664253 0.485989 15 1 0 0.062803 2.713635 0.202871 16 1 0 0.650898 1.642080 1.529422 17 6 0 0.739733 -1.122738 0.652523 18 1 0 1.008413 -0.922462 1.709995 19 1 0 0.870807 -2.213066 0.534286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423443 1.402490 0.000000 4 C 2.798569 2.432447 1.410374 0.000000 5 C 2.423188 2.804296 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802279 2.421830 1.397688 7 H 1.089413 2.156596 3.410101 3.887977 3.409314 8 H 2.156998 1.088216 2.163995 3.420837 3.892502 9 H 3.409567 3.893689 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890926 3.407961 2.157982 11 O 6.220916 5.037964 3.859083 4.230316 5.592046 12 S 4.950484 3.871294 2.714070 3.066655 4.355026 13 O 4.924781 4.204840 2.893760 2.394983 3.517354 14 C 4.300544 3.792874 2.499167 1.503175 2.536964 15 H 4.864861 4.615478 3.444531 2.194916 2.694888 16 H 4.844090 4.209454 2.888098 2.179987 3.252350 17 C 3.792089 2.517748 1.481277 2.487503 3.775785 18 H 4.408496 3.195948 2.151971 2.891100 4.197857 19 H 4.055419 2.666108 2.171531 3.432210 4.596601 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409733 2.481636 0.000000 9 H 2.158352 4.307329 4.981890 0.000000 10 H 1.088667 2.486199 4.306615 2.483867 0.000000 11 O 6.454003 7.145493 5.233310 6.150820 7.502022 12 S 5.148039 5.885582 4.209735 4.976659 6.177265 13 O 4.649169 5.975339 4.900635 3.816464 5.567036 14 C 3.813337 5.389860 4.661915 2.759247 4.691923 15 H 4.083359 5.935828 5.568982 2.463694 4.774324 16 H 4.463358 5.914997 4.975516 3.476826 5.355811 17 C 4.282885 4.671330 2.743929 4.647330 5.371428 18 H 4.811464 5.291398 3.406378 4.978421 5.881858 19 H 4.842871 4.745681 2.435082 5.553142 5.912706 11 12 13 14 15 11 O 0.000000 12 S 1.460717 0.000000 13 O 2.581621 1.691469 0.000000 14 C 3.570079 2.714795 1.431451 0.000000 15 H 4.399057 3.583613 1.993149 1.108871 0.000000 16 H 3.504268 3.048548 2.081035 1.106802 1.803836 17 C 2.625865 1.844164 2.727010 2.829166 3.921502 18 H 2.721798 2.455187 3.098030 2.952344 4.048062 19 H 3.005845 2.429216 3.683251 3.922005 5.003508 16 17 18 19 16 H 0.000000 17 C 2.901907 0.000000 18 H 2.595631 1.109301 0.000000 19 H 3.987582 1.104525 1.751253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647770 0.7010929 0.5759426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172241275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777256439527E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184622 0.000097263 0.000229618 2 6 -0.000154450 0.000023604 -0.000222736 3 6 -0.000026391 -0.000065160 -0.000353174 4 6 -0.000017396 -0.000051688 -0.000128469 5 6 -0.000056396 0.000022480 0.000301689 6 6 -0.000180798 0.000112883 0.000497650 7 1 -0.000018192 0.000014131 0.000032042 8 1 -0.000017236 0.000005886 -0.000036984 9 1 0.000000058 -0.000000900 0.000042100 10 1 -0.000004293 0.000009546 0.000076800 11 8 -0.000222970 0.000497861 0.001090333 12 16 0.000971077 0.000007928 0.000192342 13 8 -0.000138450 -0.000259921 -0.000666409 14 6 0.000066178 -0.000095069 -0.000320004 15 1 0.000005398 -0.000008217 -0.000026316 16 1 0.000018745 -0.000006330 -0.000035121 17 6 -0.000012184 -0.000249865 -0.000530409 18 1 -0.000016137 -0.000063265 -0.000062186 19 1 -0.000011940 0.000008835 -0.000080767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090333 RMS 0.000271208 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018839235 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.76054 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953502 -1.080537 -0.221145 2 6 0 -1.680043 -1.559808 0.094128 3 6 0 -0.632332 -0.658765 0.334590 4 6 0 -0.874485 0.728800 0.264548 5 6 0 -2.152090 1.200114 -0.055535 6 6 0 -3.190133 0.296284 -0.298158 7 1 0 -3.765007 -1.782379 -0.410032 8 1 0 -1.502456 -2.631833 0.152882 9 1 0 -2.338184 2.271451 -0.122185 10 1 0 -4.183088 0.664459 -0.550466 11 8 0 3.211538 -0.348032 0.237575 12 16 0 1.935743 -0.270888 -0.470101 13 8 0 1.345692 1.312345 -0.415460 14 6 0 0.284000 1.662266 0.478800 15 1 0 0.064157 2.711570 0.195639 16 1 0 0.656264 1.640600 1.520862 17 6 0 0.738952 -1.128250 0.640454 18 1 0 1.005652 -0.938339 1.700563 19 1 0 0.867983 -2.217817 0.512454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423750 1.402640 0.000000 4 C 2.798555 2.432219 1.410277 0.000000 5 C 2.423026 2.803997 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802648 2.421969 1.397608 7 H 1.089404 2.156569 3.410370 3.887955 3.409169 8 H 2.156838 1.088222 2.164054 3.420624 3.892208 9 H 3.409433 3.893390 3.421219 2.161423 1.089420 10 H 2.159941 3.410000 3.891288 3.408114 2.157971 11 O 6.225327 5.041482 3.857629 4.225621 5.590274 12 S 4.962078 3.879893 2.719004 3.071883 4.364182 13 O 4.924095 4.202858 2.891441 2.394185 3.518042 14 C 4.300501 3.793046 2.499529 1.503114 2.536460 15 H 4.864160 4.614890 3.444353 2.194807 2.694316 16 H 4.844542 4.211474 2.890468 2.180114 3.250524 17 C 3.791945 2.517191 1.481347 2.488598 3.776745 18 H 4.403190 3.190582 2.151054 2.894202 4.198594 19 H 4.054049 2.664659 2.170995 3.432230 4.596270 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409627 2.481448 0.000000 9 H 2.158256 4.307228 4.981596 0.000000 10 H 1.088657 2.486268 4.306510 2.483852 0.000000 11 O 6.456279 7.151847 5.238765 6.147400 7.505107 12 S 5.160024 5.898030 4.217034 4.985076 6.190430 13 O 4.649714 5.974662 4.898112 3.817962 5.568248 14 C 3.813026 5.389811 4.662289 2.758285 4.691469 15 H 4.082627 5.935058 5.568489 2.462917 4.773513 16 H 4.462151 5.915470 4.978467 3.473369 5.353745 17 C 4.283456 4.670873 2.742699 4.648478 5.372018 18 H 4.808720 5.284525 3.399095 4.980602 5.878700 19 H 4.842117 4.743963 2.433040 5.552999 5.911906 11 12 13 14 15 11 O 0.000000 12 S 1.460962 0.000000 13 O 2.581606 1.690495 0.000000 14 C 3.559490 2.713993 1.431551 0.000000 15 H 4.389639 3.583448 1.993390 1.108851 0.000000 16 H 3.482945 3.042168 2.081443 1.106771 1.803825 17 C 2.623877 1.844101 2.727562 2.831978 3.923956 18 H 2.711960 2.454046 3.107855 2.962538 4.058700 19 H 3.010632 2.428180 3.681206 3.923929 5.004535 16 17 18 19 16 H 0.000000 17 C 2.906629 0.000000 18 H 2.608695 1.109516 0.000000 19 H 3.993632 1.104621 1.751462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706535 0.6999291 0.5750487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010929455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778634501377E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164035 0.000092656 0.000208238 2 6 -0.000142077 0.000023638 -0.000213669 3 6 -0.000022420 -0.000059619 -0.000328114 4 6 -0.000014065 -0.000047714 -0.000115621 5 6 -0.000045659 0.000020501 0.000292092 6 6 -0.000160890 0.000104530 0.000468902 7 1 -0.000016211 0.000013224 0.000028667 8 1 -0.000016194 0.000006293 -0.000035543 9 1 0.000000943 -0.000001515 0.000040814 10 1 -0.000002124 0.000008290 0.000072396 11 8 -0.000242808 0.000479717 0.001015751 12 16 0.000902321 0.000001168 0.000196504 13 8 -0.000130611 -0.000253626 -0.000632722 14 6 0.000065806 -0.000088698 -0.000305646 15 1 0.000005338 -0.000007866 -0.000025617 16 1 0.000018143 -0.000005321 -0.000034072 17 6 -0.000008761 -0.000236290 -0.000496058 18 1 -0.000015446 -0.000059903 -0.000060518 19 1 -0.000011248 0.000010534 -0.000075785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015751 RMS 0.000254979 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020154388 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02982 # 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 -2.957864 -1.078362 -0.216351 2 6 0 -1.682802 -1.559553 0.089124 3 6 0 -0.632716 -0.660290 0.326744 4 6 0 -0.874185 0.727553 0.261958 5 6 0 -2.153501 1.200918 -0.048570 6 6 0 -3.194007 0.298915 -0.286947 7 1 0 -3.771094 -1.778957 -0.402378 8 1 0 -1.505793 -2.631934 0.143046 9 1 0 -2.338990 2.272630 -0.110736 10 1 0 -4.188392 0.668731 -0.531050 11 8 0 3.209208 -0.339490 0.256944 12 16 0 1.942965 -0.270888 -0.469036 13 8 0 1.343182 1.308060 -0.426919 14 6 0 0.285644 1.660317 0.471508 15 1 0 0.065569 2.709497 0.188154 16 1 0 0.661778 1.639327 1.512163 17 6 0 0.738199 -1.133788 0.628420 18 1 0 1.002919 -0.954339 1.691070 19 1 0 0.865169 -2.222485 0.490557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424056 1.402789 0.000000 4 C 2.798540 2.431993 1.410182 0.000000 5 C 2.422863 2.803697 2.432641 1.398982 0.000000 6 C 1.399157 2.424680 2.803017 2.422107 1.397528 7 H 1.089396 2.156543 3.410638 3.887932 3.409023 8 H 2.156678 1.088228 2.164114 3.420413 3.891914 9 H 3.409297 3.893090 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891650 3.408267 2.157959 11 O 6.229183 5.044649 3.855926 4.220511 5.587920 12 S 4.973327 3.888237 2.723790 3.076942 4.373104 13 O 4.923245 4.200724 2.889045 2.393378 3.518724 14 C 4.300449 3.793226 2.499912 1.503052 2.535934 15 H 4.863399 4.614260 3.444166 2.194695 2.693719 16 H 4.845142 4.213660 2.892953 2.180259 3.248675 17 C 3.791779 2.516618 1.481424 2.489712 3.777710 18 H 4.397890 3.185218 2.150151 2.897351 4.199341 19 H 4.052692 2.663228 2.170471 3.432249 4.595945 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409522 2.481259 0.000000 9 H 2.158160 4.307126 4.981302 0.000000 10 H 1.088646 2.486336 4.306405 2.483836 0.000000 11 O 6.457906 7.157611 5.243998 6.143360 7.507458 12 S 5.171684 5.910092 4.224111 4.993296 6.203246 13 O 4.650167 5.973784 4.895413 3.819523 5.569371 14 C 3.812695 5.389751 4.662677 2.757289 4.690988 15 H 4.081845 5.934217 5.567953 2.462132 4.772647 16 H 4.461007 5.916121 4.981618 3.469796 5.351722 17 C 4.284015 4.670387 2.741447 4.649637 5.372592 18 H 4.805974 5.277662 3.391805 4.982789 5.875532 19 H 4.841372 4.742256 2.431023 5.552859 5.911115 11 12 13 14 15 11 O 0.000000 12 S 1.461207 0.000000 13 O 2.581501 1.689554 0.000000 14 C 3.548590 2.713096 1.431657 0.000000 15 H 4.379900 3.583185 1.993649 1.108829 0.000000 16 H 3.461314 3.035706 2.081847 1.106743 1.803810 17 C 2.621982 1.844035 2.728070 2.834863 3.926462 18 H 2.702308 2.452927 3.117709 2.972918 4.069531 19 H 3.015753 2.427177 3.678995 3.925858 5.005523 16 17 18 19 16 H 0.000000 17 C 2.911530 0.000000 18 H 2.622116 1.109731 0.000000 19 H 3.999830 1.104712 1.751685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762475 0.6988395 0.5742266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882600400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779928363309E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145618 0.000087621 0.000190129 2 6 -0.000131168 0.000023516 -0.000202977 3 6 -0.000018973 -0.000054621 -0.000304653 4 6 -0.000011253 -0.000044094 -0.000105350 5 6 -0.000035770 0.000018020 0.000279584 6 6 -0.000142660 0.000096149 0.000440383 7 1 -0.000014391 0.000012361 0.000025875 8 1 -0.000015275 0.000006628 -0.000033824 9 1 0.000001769 -0.000002110 0.000039120 10 1 -0.000000093 0.000007053 0.000068056 11 8 -0.000258899 0.000458580 0.000941413 12 16 0.000836852 -0.000002850 0.000199603 13 8 -0.000120152 -0.000244646 -0.000595018 14 6 0.000064231 -0.000082357 -0.000290918 15 1 0.000005179 -0.000007508 -0.000024881 16 1 0.000017237 -0.000004354 -0.000032787 17 6 -0.000005598 -0.000223074 -0.000463592 18 1 -0.000014845 -0.000056672 -0.000059138 19 1 -0.000010574 0.000012359 -0.000071024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941413 RMS 0.000238856 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021680181 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.29911 # 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 -2.962062 -1.076189 -0.211662 2 6 0 -1.685483 -1.559280 0.084068 3 6 0 -0.633056 -0.661803 0.318951 4 6 0 -0.873803 0.726308 0.259427 5 6 0 -2.154774 1.201703 -0.041484 6 6 0 -3.197692 0.301525 -0.275709 7 1 0 -3.776971 -1.775538 -0.394961 8 1 0 -1.509080 -2.632002 0.133095 9 1 0 -2.339642 2.273779 -0.099081 10 1 0 -4.193441 0.672962 -0.511598 11 8 0 3.206450 -0.330790 0.276239 12 16 0 1.950055 -0.270922 -0.467895 13 8 0 1.340722 1.303680 -0.438405 14 6 0 0.287350 1.658409 0.464109 15 1 0 0.067019 2.707416 0.180398 16 1 0 0.667368 1.638270 1.503341 17 6 0 0.737471 -1.139357 0.616384 18 1 0 1.000201 -0.970503 1.681483 19 1 0 0.862364 -2.227071 0.468524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424363 1.402939 0.000000 4 C 2.798526 2.431766 1.410090 0.000000 5 C 2.422698 2.803395 2.432734 1.399084 0.000000 6 C 1.399185 2.424625 2.803387 2.422245 1.397447 7 H 1.089388 2.156516 3.410906 3.887910 3.408876 8 H 2.156518 1.088234 2.164172 3.420202 3.891618 9 H 3.409159 3.892789 3.421232 2.161453 1.089422 10 H 2.160043 3.409923 3.892012 3.408420 2.157947 11 O 6.232512 5.047487 3.853985 4.214997 5.584998 12 S 4.984275 3.896365 2.728438 3.081823 4.381788 13 O 4.922310 4.198504 2.886609 2.392582 3.519437 14 C 4.300391 3.793418 2.500320 1.502991 2.535385 15 H 4.862583 4.613593 3.443972 2.194580 2.693097 16 H 4.845852 4.215989 2.895551 2.180413 3.246777 17 C 3.791595 2.516028 1.481508 2.490848 3.778681 18 H 4.392573 3.179826 2.149260 2.900569 4.200115 19 H 4.051348 2.661818 2.169957 3.432265 4.595620 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409415 2.481069 0.000000 9 H 2.158062 4.307021 4.981006 0.000000 10 H 1.088635 2.486404 4.306299 2.483819 0.000000 11 O 6.458909 7.162819 5.249027 6.138712 7.509101 12 S 5.183042 5.921825 4.231016 5.001302 6.215736 13 O 4.650590 5.972793 4.892604 3.821166 5.570469 14 C 3.812346 5.389684 4.663084 2.756256 4.690480 15 H 4.081015 5.933311 5.567379 2.461334 4.771727 16 H 4.459887 5.916907 4.984949 3.466083 5.349697 17 C 4.284562 4.669875 2.740172 4.650807 5.373150 18 H 4.803224 5.270776 3.384461 4.985010 5.872351 19 H 4.840633 4.740561 2.429038 5.552717 5.910330 11 12 13 14 15 11 O 0.000000 12 S 1.461454 0.000000 13 O 2.581308 1.688647 0.000000 14 C 3.537422 2.712109 1.431767 0.000000 15 H 4.369887 3.582821 1.993919 1.108808 0.000000 16 H 3.439464 3.029203 2.082243 1.106716 1.803793 17 C 2.620179 1.843963 2.728539 2.837832 3.929027 18 H 2.692857 2.451828 3.127585 2.983510 4.080585 19 H 3.021191 2.426204 3.676622 3.927800 5.006471 16 17 18 19 16 H 0.000000 17 C 2.916645 0.000000 18 H 2.635945 1.109944 0.000000 19 H 4.006212 1.104800 1.751923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815615 0.6978180 0.5734693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782677800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781138290060E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128978 0.000082214 0.000174621 2 6 -0.000121396 0.000023267 -0.000190955 3 6 -0.000015983 -0.000050061 -0.000282440 4 6 -0.000009026 -0.000040702 -0.000097068 5 6 -0.000026702 0.000015189 0.000264733 6 6 -0.000125912 0.000087781 0.000411966 7 1 -0.000012695 0.000011521 0.000023562 8 1 -0.000014448 0.000006891 -0.000031868 9 1 0.000002524 -0.000002673 0.000037080 10 1 0.000001811 0.000005839 0.000063759 11 8 -0.000271400 0.000434653 0.000867480 12 16 0.000774273 -0.000004656 0.000201633 13 8 -0.000107877 -0.000233373 -0.000554415 14 6 0.000061649 -0.000076045 -0.000275708 15 1 0.000004937 -0.000007142 -0.000024078 16 1 0.000016104 -0.000003440 -0.000031290 17 6 -0.000002652 -0.000210072 -0.000432572 18 1 -0.000014314 -0.000053524 -0.000058027 19 1 -0.000009915 0.000014331 -0.000066413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867480 RMS 0.000222817 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023463011 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.56839 # 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 -2.966119 -1.074022 -0.207029 2 6 0 -1.688100 -1.558993 0.078987 3 6 0 -0.633354 -0.663308 0.311189 4 6 0 -0.873337 0.725059 0.256917 5 6 0 -2.155908 1.202462 -0.034320 6 6 0 -3.201197 0.304104 -0.264441 7 1 0 -3.782673 -1.772128 -0.387685 8 1 0 -1.512336 -2.632039 0.123083 9 1 0 -2.340132 2.274889 -0.087290 10 1 0 -4.198251 0.677145 -0.492100 11 8 0 3.203270 -0.321964 0.295454 12 16 0 1.957024 -0.270972 -0.466677 13 8 0 1.338351 1.299234 -0.449865 14 6 0 0.289101 1.656544 0.456602 15 1 0 0.068490 2.705328 0.172363 16 1 0 0.672971 1.637435 1.494412 17 6 0 0.736764 -1.144966 0.604309 18 1 0 0.997491 -0.986867 1.671770 19 1 0 0.859567 -2.231574 0.446288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424670 1.403088 0.000000 4 C 2.798513 2.431540 1.410000 0.000000 5 C 2.422530 2.803090 2.432826 1.399186 0.000000 6 C 1.399211 2.424569 2.803757 2.422385 1.397366 7 H 1.089380 2.156489 3.411175 3.887890 3.408726 8 H 2.156357 1.088240 2.164230 3.419991 3.891319 9 H 3.409018 3.892485 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892374 3.408574 2.157935 11 O 6.235338 5.050010 3.851811 4.209093 5.581524 12 S 4.994962 3.904315 2.732959 3.086520 4.390233 13 O 4.921359 4.196254 2.884164 2.391816 3.520211 14 C 4.300332 3.793626 2.500757 1.502931 2.534811 15 H 4.861716 4.612891 3.443773 2.194460 2.692447 16 H 4.846636 4.218440 2.898262 2.180571 3.244808 17 C 3.791391 2.515422 1.481599 2.492006 3.779657 18 H 4.387218 3.174380 2.148378 2.903876 4.200932 19 H 4.050015 2.660429 2.169452 3.432272 4.595288 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409306 2.480879 0.000000 9 H 2.157964 4.306914 4.980707 0.000000 10 H 1.088625 2.486473 4.306192 2.483799 0.000000 11 O 6.459307 7.167499 5.253865 6.133469 7.510058 12 S 5.194118 5.933281 4.237795 5.009081 6.227919 13 O 4.651039 5.971768 4.889744 3.822904 5.571601 14 C 3.811979 5.389616 4.663514 2.755184 4.689945 15 H 4.080139 5.932346 5.566770 2.460520 4.770757 16 H 4.458757 5.917784 4.988439 3.462213 5.347634 17 C 4.285098 4.669335 2.738871 4.651989 5.373692 18 H 4.800469 5.263835 3.377019 4.987291 5.869157 19 H 4.839897 4.738881 2.427088 5.552565 5.909546 11 12 13 14 15 11 O 0.000000 12 S 1.461702 0.000000 13 O 2.581028 1.687776 0.000000 14 C 3.526023 2.711038 1.431879 0.000000 15 H 4.359643 3.582359 1.994195 1.108787 0.000000 16 H 3.417478 3.022694 2.082624 1.106694 1.803776 17 C 2.618468 1.843884 2.728975 2.840893 3.931657 18 H 2.683617 2.450748 3.137480 2.994340 4.091891 19 H 3.026930 2.425258 3.674089 3.929758 5.007378 16 17 18 19 16 H 0.000000 17 C 2.922003 0.000000 18 H 2.650232 1.110156 0.000000 19 H 4.012805 1.104884 1.752177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865957 0.6968593 0.5727707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707046123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782264437626E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113758 0.000076472 0.000161134 2 6 -0.000112538 0.000022909 -0.000177875 3 6 -0.000013375 -0.000045824 -0.000261170 4 6 -0.000007380 -0.000037459 -0.000090242 5 6 -0.000018479 0.000012142 0.000248031 6 6 -0.000110473 0.000079508 0.000383576 7 1 -0.000011094 0.000010697 0.000021620 8 1 -0.000013685 0.000007084 -0.000029733 9 1 0.000003201 -0.000003190 0.000034772 10 1 0.000003602 0.000004652 0.000059479 11 8 -0.000280495 0.000408255 0.000794075 12 16 0.000714263 -0.000004777 0.000202666 13 8 -0.000094491 -0.000220214 -0.000511909 14 6 0.000058247 -0.000069775 -0.000259948 15 1 0.000004631 -0.000006769 -0.000023182 16 1 0.000014809 -0.000002590 -0.000029611 17 6 0.000000128 -0.000197160 -0.000402635 18 1 -0.000013841 -0.000050421 -0.000057160 19 1 -0.000009271 0.000016459 -0.000061889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794075 RMS 0.000206870 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025566485 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.83768 # 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 -2.970054 -1.071869 -0.202410 2 6 0 -1.690668 -1.558695 0.073905 3 6 0 -0.633616 -0.664808 0.303440 4 6 0 -0.872790 0.723802 0.254396 5 6 0 -2.156904 1.203188 -0.027112 6 6 0 -3.204535 0.306647 -0.253139 7 1 0 -3.788228 -1.768733 -0.380463 8 1 0 -1.515578 -2.632050 0.113057 9 1 0 -2.340458 2.275951 -0.075428 10 1 0 -4.202832 0.681271 -0.472551 11 8 0 3.199673 -0.313044 0.314586 12 16 0 1.963882 -0.271023 -0.465383 13 8 0 1.336098 1.294750 -0.461258 14 6 0 0.290885 1.654727 0.448985 15 1 0 0.069966 2.703235 0.164043 16 1 0 0.678536 1.636827 1.485391 17 6 0 0.736077 -1.150617 0.592161 18 1 0 0.994781 -1.003468 1.661897 19 1 0 0.856777 -2.235988 0.423787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424979 1.403238 0.000000 4 C 2.798504 2.431315 1.409911 0.000000 5 C 2.422360 2.802780 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804127 2.422529 1.397285 7 H 1.089372 2.156462 3.411444 3.887873 3.408576 8 H 2.156196 1.088247 2.164288 3.419781 3.891015 9 H 3.408874 3.892176 3.421245 2.161481 1.089425 10 H 2.160143 3.409842 3.892736 3.408730 2.157923 11 O 6.237678 5.052228 3.849411 4.202812 5.577512 12 S 5.005420 3.912118 2.737362 3.091030 4.398438 13 O 4.920450 4.194026 2.881736 2.391093 3.521069 14 C 4.300275 3.793852 2.501225 1.502872 2.534212 15 H 4.860804 4.612158 3.443570 2.194335 2.691771 16 H 4.847465 4.220992 2.901082 2.180728 3.242750 17 C 3.791167 2.514797 1.481698 2.493188 3.780640 18 H 4.381807 3.168853 2.147503 2.907291 4.201809 19 H 4.048694 2.659063 2.168953 3.432266 4.594944 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409195 2.480689 0.000000 9 H 2.157863 4.306804 4.980405 0.000000 10 H 1.088614 2.486542 4.306084 2.483777 0.000000 11 O 6.459118 7.171673 5.258517 6.127647 7.510348 12 S 5.204929 5.944503 4.244489 5.016620 6.239813 13 O 4.651560 5.970776 4.886885 3.824746 5.572811 14 C 3.811595 5.389548 4.663970 2.754068 4.689385 15 H 4.079220 5.931328 5.566131 2.459687 4.769737 16 H 4.457590 5.918719 4.992069 3.458173 5.345500 17 C 4.285624 4.668769 2.737542 4.653183 5.374220 18 H 4.797710 5.256809 3.369435 4.989660 5.865952 19 H 4.839160 4.737216 2.425178 5.552397 5.908761 11 12 13 14 15 11 O 0.000000 12 S 1.461950 0.000000 13 O 2.580668 1.686942 0.000000 14 C 3.514432 2.709889 1.431990 0.000000 15 H 4.349214 3.581801 1.994472 1.108768 0.000000 16 H 3.395425 3.016210 2.082989 1.106676 1.803758 17 C 2.616846 1.843798 2.729383 2.844055 3.934357 18 H 2.674599 2.449684 3.147393 3.005432 4.103473 19 H 3.032952 2.424334 3.671397 3.931733 5.008239 16 17 18 19 16 H 0.000000 17 C 2.927629 0.000000 18 H 2.665018 1.110368 0.000000 19 H 4.019635 1.104965 1.752446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913486 0.6959588 0.5721252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652079749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783306981598E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099714 0.000070487 0.000149151 2 6 -0.000104341 0.000022477 -0.000164006 3 6 -0.000011096 -0.000041872 -0.000240580 4 6 -0.000006316 -0.000034282 -0.000084436 5 6 -0.000011083 0.000009001 0.000229976 6 6 -0.000096213 0.000071361 0.000355155 7 1 -0.000009564 0.000009881 0.000019954 8 1 -0.000012965 0.000007212 -0.000027463 9 1 0.000003794 -0.000003655 0.000032257 10 1 0.000005288 0.000003499 0.000055198 11 8 -0.000286296 0.000379771 0.000721377 12 16 0.000656507 -0.000003708 0.000202701 13 8 -0.000080615 -0.000205562 -0.000468341 14 6 0.000054214 -0.000063575 -0.000243621 15 1 0.000004278 -0.000006392 -0.000022179 16 1 0.000013410 -0.000001812 -0.000027785 17 6 0.000002763 -0.000184244 -0.000373451 18 1 -0.000013416 -0.000047334 -0.000056515 19 1 -0.000008637 0.000018749 -0.000057394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721377 RMS 0.000191036 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028071496 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.10696 # 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 -2.973881 -1.069735 -0.197766 2 6 0 -1.693196 -1.558389 0.068847 3 6 0 -0.633843 -0.666304 0.295688 4 6 0 -0.872163 0.722537 0.251834 5 6 0 -2.157765 1.203876 -0.019895 6 6 0 -3.207713 0.309146 -0.241804 7 1 0 -3.793661 -1.765359 -0.373219 8 1 0 -1.518821 -2.632036 0.103062 9 1 0 -2.340616 2.276961 -0.063549 10 1 0 -4.207193 0.685331 -0.452948 11 8 0 3.195665 -0.304063 0.333634 12 16 0 1.970637 -0.271060 -0.464014 13 8 0 1.333990 1.290251 -0.472546 14 6 0 0.292689 1.652961 0.441258 15 1 0 0.071431 2.701138 0.155434 16 1 0 0.684018 1.636451 1.476290 17 6 0 0.735408 -1.156314 0.579908 18 1 0 0.992066 -1.020337 1.651832 19 1 0 0.853993 -2.240306 0.400962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425290 1.403389 0.000000 4 C 2.798499 2.431091 1.409823 0.000000 5 C 2.422187 2.802464 2.433003 1.399391 0.000000 6 C 1.399260 2.424449 2.804498 2.422677 1.397203 7 H 1.089364 2.156435 3.411716 3.887861 3.408423 8 H 2.156034 1.088254 2.164346 3.419570 3.890705 9 H 3.408726 3.891862 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893097 3.408889 2.157911 11 O 6.239547 5.054147 3.846789 4.196168 5.572977 12 S 5.015678 3.919799 2.741656 3.095349 4.406401 13 O 4.919633 4.191862 2.879350 2.390426 3.522031 14 C 4.300221 3.794100 2.501728 1.502814 2.533587 15 H 4.859853 4.611397 3.443364 2.194203 2.691069 16 H 4.848312 4.223629 2.904008 2.180879 3.240590 17 C 3.790924 2.514153 1.481803 2.494393 3.781628 18 H 4.376321 3.163222 2.146636 2.910834 4.202764 19 H 4.047386 2.657721 2.168460 3.432243 4.594583 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409082 2.480498 0.000000 9 H 2.157760 4.306691 4.980097 0.000000 10 H 1.088604 2.486614 4.305975 2.483752 0.000000 11 O 6.458359 7.175354 5.262984 6.121262 7.509988 12 S 5.215488 5.955527 4.251129 5.023911 6.251431 13 O 4.652190 5.969876 4.884075 3.826696 5.574138 14 C 3.811197 5.389484 4.664455 2.752908 4.688800 15 H 4.078261 5.930262 5.565465 2.458832 4.768672 16 H 4.456361 5.919679 4.995822 3.453950 5.343270 17 C 4.286139 4.668175 2.736181 4.654390 5.374733 18 H 4.794947 5.249673 3.361668 4.992141 5.862738 19 H 4.838419 4.735569 2.423312 5.552207 5.907970 11 12 13 14 15 11 O 0.000000 12 S 1.462199 0.000000 13 O 2.580232 1.686145 0.000000 14 C 3.502684 2.708668 1.432097 0.000000 15 H 4.338643 3.581153 1.994747 1.108750 0.000000 16 H 3.373370 3.009778 2.083334 1.106663 1.803742 17 C 2.615310 1.843702 2.729769 2.847323 3.937129 18 H 2.665810 2.448637 3.157326 3.016809 4.115356 19 H 3.039243 2.423429 3.668548 3.933727 5.009048 16 17 18 19 16 H 0.000000 17 C 2.933544 0.000000 18 H 2.680341 1.110578 0.000000 19 H 4.026719 1.105044 1.752731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958170 0.6951129 0.5715285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614629473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784266206411E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086588 0.000064293 0.000138207 2 6 -0.000096694 0.000021973 -0.000149618 3 6 -0.000009101 -0.000038097 -0.000220494 4 6 -0.000005785 -0.000031152 -0.000079258 5 6 -0.000004537 0.000005850 0.000210980 6 6 -0.000083000 0.000063460 0.000326698 7 1 -0.000008092 0.000009069 0.000018487 8 1 -0.000012270 0.000007278 -0.000025094 9 1 0.000004296 -0.000004061 0.000029590 10 1 0.000006861 0.000002386 0.000050924 11 8 -0.000288981 0.000349620 0.000649504 12 16 0.000600820 -0.000001823 0.000201826 13 8 -0.000066749 -0.000189858 -0.000424469 14 6 0.000049692 -0.000057468 -0.000226706 15 1 0.000003897 -0.000006015 -0.000021061 16 1 0.000011964 -0.000001115 -0.000025841 17 6 0.000005317 -0.000171317 -0.000344726 18 1 -0.000013026 -0.000044217 -0.000056066 19 1 -0.000008022 0.000021197 -0.000052883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649504 RMS 0.000175356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031081827 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.37625 # 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 -2.977613 -1.067625 -0.193065 2 6 0 -1.695693 -1.558079 0.063834 3 6 0 -0.634037 -0.667798 0.287920 4 6 0 -0.871459 0.721260 0.249210 5 6 0 -2.158491 1.204521 -0.012697 6 6 0 -3.210737 0.311596 -0.230435 7 1 0 -3.798987 -1.762014 -0.365888 8 1 0 -1.522073 -2.632001 0.093140 9 1 0 -2.340607 2.277913 -0.051704 10 1 0 -4.211341 0.689319 -0.433293 11 8 0 3.191250 -0.295052 0.352596 12 16 0 1.977296 -0.271072 -0.462568 13 8 0 1.332046 1.285761 -0.483703 14 6 0 0.294503 1.651249 0.433424 15 1 0 0.072873 2.699042 0.146537 16 1 0 0.689381 1.636309 1.467123 17 6 0 0.734757 -1.162058 0.567523 18 1 0 0.989343 -1.037504 1.641544 19 1 0 0.851214 -2.244519 0.377759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425604 1.403541 0.000000 4 C 2.798500 2.430867 1.409734 0.000000 5 C 2.422012 2.802142 2.433086 1.399495 0.000000 6 C 1.399283 2.424384 2.804868 2.422829 1.397121 7 H 1.089357 2.156408 3.411991 3.887854 3.408269 8 H 2.155872 1.088261 2.164403 3.419359 3.890390 9 H 3.408575 3.891542 3.421248 2.161507 1.089431 10 H 2.160242 3.409753 3.893458 3.409052 2.157898 11 O 6.240952 5.055772 3.843949 4.189175 5.567934 12 S 5.025759 3.927382 2.745849 3.099477 4.414124 13 O 4.918949 4.189800 2.877026 2.389824 3.523109 14 C 4.300175 3.794372 2.502266 1.502758 2.532936 15 H 4.858865 4.610612 3.443156 2.194066 2.690340 16 H 4.849157 4.226336 2.907037 2.181020 3.238315 17 C 3.790660 2.513488 1.481914 2.495625 3.782623 18 H 4.370748 3.157465 2.145773 2.914521 4.203813 19 H 4.046089 2.656404 2.167970 3.432197 4.594198 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408966 2.480307 0.000000 9 H 2.157655 4.306576 4.979783 0.000000 10 H 1.088593 2.486687 4.305864 2.483724 0.000000 11 O 6.457041 7.178552 5.267263 6.114332 7.508991 12 S 5.225808 5.966381 4.257744 5.030946 6.262781 13 O 4.652958 5.969113 4.881353 3.828756 5.575610 14 C 3.810785 5.389427 4.664973 2.751701 4.688190 15 H 4.077266 5.929156 5.564775 2.457953 4.767565 16 H 4.455051 5.920640 4.999683 3.449539 5.340921 17 C 4.286643 4.667551 2.734785 4.655611 5.375231 18 H 4.792185 5.242404 3.353683 4.994762 5.859520 19 H 4.837672 4.733941 2.421496 5.551987 5.907171 11 12 13 14 15 11 O 0.000000 12 S 1.462447 0.000000 13 O 2.579730 1.685385 0.000000 14 C 3.490812 2.707381 1.432201 0.000000 15 H 4.327971 3.580421 1.995014 1.108735 0.000000 16 H 3.351370 3.003421 2.083657 1.106656 1.803727 17 C 2.613857 1.843597 2.730138 2.850703 3.939977 18 H 2.657257 2.447603 3.167283 3.028490 4.127558 19 H 3.045787 2.422540 3.665541 3.935738 5.009798 16 17 18 19 16 H 0.000000 17 C 2.939762 0.000000 18 H 2.696233 1.110788 0.000000 19 H 4.034072 1.105122 1.753032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999965 0.6943187 0.5709766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592002203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785142566990E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074235 0.000057984 0.000127917 2 6 -0.000089431 0.000021422 -0.000134933 3 6 -0.000007350 -0.000034502 -0.000200742 4 6 -0.000005749 -0.000028018 -0.000074377 5 6 0.000001182 0.000002778 0.000191402 6 6 -0.000070768 0.000055824 0.000298240 7 1 -0.000006658 0.000008268 0.000017140 8 1 -0.000011588 0.000007293 -0.000022674 9 1 0.000004706 -0.000004406 0.000026845 10 1 0.000008330 0.000001321 0.000046651 11 8 -0.000288675 0.000318264 0.000578656 12 16 0.000547042 0.000000423 0.000200004 13 8 -0.000053334 -0.000173416 -0.000380862 14 6 0.000044851 -0.000051500 -0.000209285 15 1 0.000003500 -0.000005645 -0.000019823 16 1 0.000010504 -0.000000506 -0.000023820 17 6 0.000007759 -0.000158337 -0.000316237 18 1 -0.000012669 -0.000041052 -0.000055800 19 1 -0.000007418 0.000023807 -0.000048303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578656 RMS 0.000159877 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034740587 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.64554 # 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 -2.981257 -1.065544 -0.188279 2 6 0 -1.698164 -1.557767 0.058887 3 6 0 -0.634202 -0.669288 0.280129 4 6 0 -0.870681 0.719973 0.246504 5 6 0 -2.159085 1.205121 -0.005542 6 6 0 -3.213611 0.313992 -0.219034 7 1 0 -3.804219 -1.758703 -0.358416 8 1 0 -1.525341 -2.631947 0.083328 9 1 0 -2.340431 2.278805 -0.039935 10 1 0 -4.215279 0.693229 -0.413590 11 8 0 3.186431 -0.286042 0.371472 12 16 0 1.983864 -0.271048 -0.461046 13 8 0 1.330284 1.281301 -0.494705 14 6 0 0.296317 1.649597 0.425484 15 1 0 0.074278 2.696949 0.137355 16 1 0 0.694594 1.636405 1.457902 17 6 0 0.734122 -1.167849 0.554982 18 1 0 0.986610 -1.054992 1.631005 19 1 0 0.848441 -2.248614 0.354132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425921 1.403695 0.000000 4 C 2.798507 2.430643 1.409644 0.000000 5 C 2.421834 2.801812 2.433163 1.399601 0.000000 6 C 1.399305 2.424315 2.805237 2.422988 1.397038 7 H 1.089349 2.156382 3.412268 3.887854 3.408114 8 H 2.155708 1.088268 2.164461 3.419148 3.890067 9 H 3.408421 3.891215 3.421243 2.161520 1.089434 10 H 2.160292 3.409705 3.893817 3.409220 2.157886 11 O 6.241900 5.057100 3.840893 4.181847 5.562396 12 S 5.035678 3.934884 2.749947 3.103414 4.421605 13 O 4.918432 4.187872 2.874782 2.389295 3.524313 14 C 4.300138 3.794671 2.502842 1.502703 2.532260 15 H 4.857848 4.609806 3.442946 2.193922 2.689588 16 H 4.849981 4.229098 2.910166 2.181150 3.235917 17 C 3.790375 2.512799 1.482032 2.496882 3.783625 18 H 4.365074 3.151563 2.144916 2.918368 4.204973 19 H 4.044805 2.655115 2.167482 3.432124 4.593786 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408846 2.480116 0.000000 9 H 2.157547 4.306458 4.979462 0.000000 10 H 1.088582 2.486763 4.305751 2.483692 0.000000 11 O 6.455175 7.181271 5.271346 6.106873 7.507371 12 S 5.235895 5.977086 4.264353 5.037719 6.273872 13 O 4.653888 5.968528 4.878753 3.830924 5.577247 14 C 3.810359 5.389378 4.665525 2.750447 4.687556 15 H 4.076238 5.928015 5.564066 2.457050 4.766418 16 H 4.453645 5.921578 5.003638 3.444934 5.338438 17 C 4.287138 4.666898 2.733352 4.656847 5.375715 18 H 4.789428 5.234983 3.345443 4.997544 5.856304 19 H 4.836914 4.732333 2.419736 5.551731 5.906361 11 12 13 14 15 11 O 0.000000 12 S 1.462695 0.000000 13 O 2.579168 1.684663 0.000000 14 C 3.478847 2.706035 1.432298 0.000000 15 H 4.317238 3.579610 1.995271 1.108723 0.000000 16 H 3.329473 2.997158 2.083956 1.106655 1.803715 17 C 2.612486 1.843481 2.730493 2.854198 3.942901 18 H 2.648947 2.446582 3.177266 3.040491 4.140097 19 H 3.052570 2.421666 3.662376 3.937763 5.010480 16 17 18 19 16 H 0.000000 17 C 2.946298 0.000000 18 H 2.712721 1.110996 0.000000 19 H 4.041702 1.105198 1.753348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038814 0.6935738 0.5704665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581948807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785936726288E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062548 0.000051633 0.000117981 2 6 -0.000082453 0.000020846 -0.000120198 3 6 -0.000005789 -0.000031057 -0.000181236 4 6 -0.000006173 -0.000024879 -0.000069571 5 6 0.000006091 -0.000000142 0.000171608 6 6 -0.000059441 0.000048510 0.000269817 7 1 -0.000005256 0.000007482 0.000015865 8 1 -0.000010904 0.000007254 -0.000020243 9 1 0.000005025 -0.000004692 0.000024070 10 1 0.000009690 0.000000312 0.000042378 11 8 -0.000285472 0.000286152 0.000509033 12 16 0.000495013 0.000002728 0.000197238 13 8 -0.000040716 -0.000156594 -0.000338028 14 6 0.000039832 -0.000045710 -0.000191408 15 1 0.000003102 -0.000005286 -0.000018469 16 1 0.000009063 0.000000016 -0.000021749 17 6 0.000010101 -0.000145319 -0.000287775 18 1 -0.000012335 -0.000037819 -0.000055688 19 1 -0.000006831 0.000026563 -0.000043624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509033 RMS 0.000144649 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039228088 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.91482 # 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 -2.984818 -1.063498 -0.183385 2 6 0 -1.700614 -1.557455 0.054023 3 6 0 -0.634339 -0.670774 0.272308 4 6 0 -0.869831 0.718675 0.243705 5 6 0 -2.159550 1.205673 0.001549 6 6 0 -3.216340 0.316330 -0.207605 7 1 0 -3.809364 -1.755436 -0.350757 8 1 0 -1.528629 -2.631876 0.073659 9 1 0 -2.340090 2.279633 -0.028281 10 1 0 -4.219012 0.697054 -0.393847 11 8 0 3.181212 -0.277061 0.390259 12 16 0 1.990346 -0.270981 -0.459446 13 8 0 1.328716 1.276889 -0.505535 14 6 0 0.298123 1.648007 0.417442 15 1 0 0.075637 2.694861 0.127892 16 1 0 0.699634 1.636741 1.448635 17 6 0 0.733502 -1.173686 0.542264 18 1 0 0.983868 -1.072824 1.620187 19 1 0 0.845673 -2.252577 0.330040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426241 1.403850 0.000000 4 C 2.798521 2.430421 1.409554 0.000000 5 C 2.421654 2.801473 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805605 2.423153 1.396954 7 H 1.089342 2.156355 3.412548 3.887861 3.407957 8 H 2.155544 1.088276 2.164518 3.418936 3.889736 9 H 3.408263 3.890880 3.421234 2.161534 1.089438 10 H 2.160341 3.409652 3.894175 3.409392 2.157873 11 O 6.242394 5.058131 3.837623 4.174197 5.556378 12 S 5.045449 3.942315 2.753955 3.107161 4.428844 13 O 4.918106 4.186102 2.872631 2.388843 3.525650 14 C 4.300112 3.794998 2.503456 1.502651 2.531558 15 H 4.856805 4.608983 3.442735 2.193772 2.688812 16 H 4.850770 4.231905 2.913392 2.181266 3.233390 17 C 3.790068 2.512087 1.482156 2.498168 3.784636 18 H 4.359292 3.145501 2.144065 2.922391 4.206259 19 H 4.043535 2.653857 2.166996 3.432018 4.593339 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408723 2.479925 0.000000 9 H 2.157436 4.306337 4.979134 0.000000 10 H 1.088572 2.486841 4.305636 2.483655 0.000000 11 O 6.452769 7.183512 5.275224 6.098905 7.505135 12 S 5.245754 5.987658 4.270973 5.044225 6.284706 13 O 4.654994 5.968150 4.876302 3.833197 5.579065 14 C 3.809921 5.389341 4.666113 2.749143 4.686898 15 H 4.075179 5.926845 5.563339 2.456123 4.765235 16 H 4.452131 5.922477 5.007675 3.440132 5.335806 17 C 4.287622 4.666214 2.731876 4.658100 5.376185 18 H 4.786681 5.227394 3.336919 5.000510 5.853098 19 H 4.836144 4.730750 2.418038 5.551433 5.905537 11 12 13 14 15 11 O 0.000000 12 S 1.462942 0.000000 13 O 2.578556 1.683977 0.000000 14 C 3.466818 2.704638 1.432388 0.000000 15 H 4.306478 3.578728 1.995516 1.108713 0.000000 16 H 3.307723 2.991006 2.084231 1.106661 1.803705 17 C 2.611193 1.843354 2.730838 2.857811 3.945903 18 H 2.640887 2.445572 3.187281 3.052828 4.152984 19 H 3.059581 2.420803 3.659050 3.939798 5.011085 16 17 18 19 16 H 0.000000 17 C 2.953160 0.000000 18 H 2.729828 1.111203 0.000000 19 H 4.049615 1.105273 1.753681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074655 0.6928765 0.5699957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582613704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786649577363E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051448 0.000045318 0.000108133 2 6 -0.000075682 0.000020260 -0.000105623 3 6 -0.000004393 -0.000027763 -0.000161917 4 6 -0.000007003 -0.000021717 -0.000064653 5 6 0.000010218 -0.000002866 0.000151894 6 6 -0.000048979 0.000041566 0.000241515 7 1 -0.000003882 0.000006715 0.000014615 8 1 -0.000010215 0.000007172 -0.000017830 9 1 0.000005253 -0.000004919 0.000021304 10 1 0.000010936 -0.000000637 0.000038121 11 8 -0.000279531 0.000253731 0.000440799 12 16 0.000444685 0.000004813 0.000193584 13 8 -0.000029155 -0.000139703 -0.000296372 14 6 0.000034743 -0.000040141 -0.000173157 15 1 0.000002713 -0.000004940 -0.000017005 16 1 0.000007670 0.000000444 -0.000019660 17 6 0.000012354 -0.000132288 -0.000259218 18 1 -0.000012023 -0.000034499 -0.000055714 19 1 -0.000006260 0.000029455 -0.000038815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444685 RMS 0.000129736 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044816577 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.18411 # 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 -2.988300 -1.061492 -0.178365 2 6 0 -1.703044 -1.557146 0.049261 3 6 0 -0.634448 -0.672254 0.264454 4 6 0 -0.868912 0.717368 0.240800 5 6 0 -2.159888 1.206176 0.008558 6 6 0 -3.218925 0.318605 -0.196153 7 1 0 -3.814425 -1.752218 -0.342877 8 1 0 -1.531937 -2.631791 0.064166 9 1 0 -2.339586 2.280397 -0.016772 10 1 0 -4.222541 0.700790 -0.374073 11 8 0 3.175597 -0.268135 0.408956 12 16 0 1.996743 -0.270864 -0.457769 13 8 0 1.327350 1.272540 -0.516180 14 6 0 0.299915 1.646484 0.409301 15 1 0 0.076941 2.692784 0.118154 16 1 0 0.704482 1.637319 1.439334 17 6 0 0.732898 -1.179564 0.529352 18 1 0 0.981117 -1.091015 1.609063 19 1 0 0.842909 -2.256393 0.305449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426564 1.404008 0.000000 4 C 2.798543 2.430200 1.409461 0.000000 5 C 2.421471 2.801126 2.433300 1.399818 0.000000 6 C 1.399347 2.424163 2.805972 2.423324 1.396870 7 H 1.089335 2.156329 3.412832 3.887876 3.407799 8 H 2.155378 1.088284 2.164576 3.418723 3.889396 9 H 3.408103 3.890537 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894531 3.409570 2.157860 11 O 6.242434 5.058860 3.834141 4.166239 5.549893 12 S 5.055078 3.949686 2.757878 3.110720 4.435841 13 O 4.917993 4.184510 2.870586 2.388472 3.527121 14 C 4.300098 3.795355 2.504109 1.502600 2.530830 15 H 4.855740 4.608144 3.442522 2.193616 2.688014 16 H 4.851511 4.234747 2.916711 2.181367 3.230730 17 C 3.789739 2.511348 1.482286 2.499481 3.785656 18 H 4.353394 3.139264 2.143219 2.926602 4.207686 19 H 4.042279 2.652631 2.166509 3.431874 4.592855 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408597 2.479734 0.000000 9 H 2.157323 4.306214 4.978799 0.000000 10 H 1.088561 2.486922 4.305519 2.483615 0.000000 11 O 6.449832 7.185274 5.278885 6.090444 7.502292 12 S 5.255389 5.998107 4.277614 5.050461 6.295284 13 O 4.656288 5.968001 4.874025 3.835571 5.581073 14 C 3.809471 5.389318 4.666738 2.747790 4.686216 15 H 4.074094 5.925650 5.562599 2.455173 4.764019 16 H 4.450499 5.923323 5.011782 3.435134 5.333018 17 C 4.288097 4.665497 2.730356 4.659371 5.376642 18 H 4.783951 5.219625 3.328084 5.003682 5.849910 19 H 4.835361 4.729194 2.416410 5.551087 5.904698 11 12 13 14 15 11 O 0.000000 12 S 1.463187 0.000000 13 O 2.577901 1.683328 0.000000 14 C 3.454752 2.703194 1.432470 0.000000 15 H 4.295728 3.577783 1.995744 1.108705 0.000000 16 H 3.286159 2.984979 2.084481 1.106673 1.803699 17 C 2.609976 1.843217 2.731176 2.861544 3.948980 18 H 2.633084 2.444574 3.197331 3.065513 4.166231 19 H 3.066809 2.419951 3.655560 3.941837 5.011600 16 17 18 19 16 H 0.000000 17 C 2.960355 0.000000 18 H 2.747570 1.111409 0.000000 19 H 4.057813 1.105349 1.754029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107423 0.6922257 0.5695624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592518285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787282251075E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040880 0.000039096 0.000098185 2 6 -0.000069089 0.000019675 -0.000091396 3 6 -0.000003128 -0.000024603 -0.000142762 4 6 -0.000008180 -0.000018559 -0.000059479 5 6 0.000013573 -0.000005356 0.000132505 6 6 -0.000039343 0.000035042 0.000213436 7 1 -0.000002537 0.000005974 0.000013356 8 1 -0.000009516 0.000007051 -0.000015473 9 1 0.000005394 -0.000005090 0.000018581 10 1 0.000012064 -0.000001520 0.000033893 11 8 -0.000270998 0.000221416 0.000374142 12 16 0.000396031 0.000006462 0.000189069 13 8 -0.000018836 -0.000123015 -0.000256214 14 6 0.000029681 -0.000034839 -0.000154628 15 1 0.000002345 -0.000004614 -0.000015444 16 1 0.000006345 0.000000781 -0.000017578 17 6 0.000014512 -0.000119287 -0.000230478 18 1 -0.000011731 -0.000031081 -0.000055858 19 1 -0.000005707 0.000032467 -0.000033856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396031 RMS 0.000115207 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051891175 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.45340 # 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 -2.991701 -1.059529 -0.173205 2 6 0 -1.705453 -1.556840 0.044614 3 6 0 -0.634531 -0.673727 0.256567 4 6 0 -0.867927 0.716053 0.237784 5 6 0 -2.160101 1.206629 0.015470 6 6 0 -3.221366 0.320816 -0.184683 7 1 0 -3.819402 -1.749057 -0.334748 8 1 0 -1.535265 -2.631695 0.054875 9 1 0 -2.338924 2.281097 -0.005434 10 1 0 -4.225865 0.704430 -0.354283 11 8 0 3.169588 -0.259290 0.427560 12 16 0 2.003057 -0.270691 -0.456015 13 8 0 1.326192 1.268268 -0.526630 14 6 0 0.301688 1.645032 0.401066 15 1 0 0.078182 2.690720 0.108147 16 1 0 0.709125 1.638140 1.430005 17 6 0 0.732310 -1.185481 0.516231 18 1 0 0.978361 -1.109580 1.597611 19 1 0 0.840150 -2.260042 0.280330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426890 1.404168 0.000000 4 C 2.798575 2.429981 1.409367 0.000000 5 C 2.421286 2.800770 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806338 2.423503 1.396785 7 H 1.089327 2.156303 3.413120 3.887900 3.407640 8 H 2.155210 1.088293 2.164633 3.418510 3.889049 9 H 3.407939 3.890186 3.421196 2.161562 1.089447 10 H 2.160440 3.409536 3.894885 3.409754 2.157846 11 O 6.242018 5.059280 3.830447 4.157984 5.542953 12 S 5.064569 3.957001 2.761717 3.114092 4.442596 13 O 4.918104 4.183112 2.868654 2.388185 3.528727 14 C 4.300099 3.795742 2.504802 1.502552 2.530077 15 H 4.854658 4.607294 3.442309 2.193453 2.687197 16 H 4.852197 4.237617 2.920120 2.181451 3.227936 17 C 3.789386 2.510582 1.482421 2.500824 3.786686 18 H 4.347377 3.132842 2.142379 2.931014 4.209268 19 H 4.041040 2.651443 2.166020 3.431687 4.592327 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408466 2.479544 0.000000 9 H 2.157206 4.306089 4.978456 0.000000 10 H 1.088550 2.487005 4.305400 2.483570 0.000000 11 O 6.446368 7.186550 5.282314 6.081509 7.498850 12 S 5.264798 6.008436 4.284282 5.056425 6.305607 13 O 4.657776 5.968099 4.871939 3.838039 5.583274 14 C 3.809010 5.389308 4.667401 2.746388 4.685511 15 H 4.072986 5.924436 5.561847 2.454199 4.762773 16 H 4.448744 5.924105 5.015951 3.429939 5.330068 17 C 4.288562 4.664747 2.728788 4.660662 5.377086 18 H 4.781245 5.211666 3.318913 5.007076 5.846750 19 H 4.834561 4.727668 2.414860 5.550685 5.903840 11 12 13 14 15 11 O 0.000000 12 S 1.463430 0.000000 13 O 2.577211 1.682714 0.000000 14 C 3.442673 2.701711 1.432544 0.000000 15 H 4.285017 3.576783 1.995956 1.108701 0.000000 16 H 3.264815 2.979088 2.084706 1.106692 1.803696 17 C 2.608834 1.843068 2.731508 2.865397 3.952132 18 H 2.625546 2.443586 3.207420 3.078553 4.179844 19 H 3.074243 2.419107 3.651903 3.943872 5.012014 16 17 18 19 16 H 0.000000 17 C 2.967887 0.000000 18 H 2.765962 1.111613 0.000000 19 H 4.066294 1.105424 1.754393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137054 0.6916206 0.5691651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610523148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787836121265E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030838 0.000033042 0.000087994 2 6 -0.000062634 0.000019102 -0.000077682 3 6 -0.000001980 -0.000021596 -0.000123782 4 6 -0.000009656 -0.000015402 -0.000053978 5 6 0.000016205 -0.000007589 0.000113658 6 6 -0.000030519 0.000028956 0.000185692 7 1 -0.000001223 0.000005266 0.000012063 8 1 -0.000008806 0.000006898 -0.000013198 9 1 0.000005451 -0.000005208 0.000015937 10 1 0.000013072 -0.000002333 0.000029712 11 8 -0.000260045 0.000189590 0.000309246 12 16 0.000349077 0.000007517 0.000183735 13 8 -0.000009880 -0.000106763 -0.000217796 14 6 0.000024728 -0.000029839 -0.000135928 15 1 0.000002004 -0.000004312 -0.000013795 16 1 0.000005101 0.000001023 -0.000015528 17 6 0.000016573 -0.000106371 -0.000201514 18 1 -0.000011457 -0.000027556 -0.000056104 19 1 -0.000005172 0.000035578 -0.000028733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349077 RMS 0.000101142 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061030053 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.72268 # 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 -2.995021 -1.057614 -0.167895 2 6 0 -1.707841 -1.556540 0.040096 3 6 0 -0.634589 -0.675191 0.248647 4 6 0 -0.866879 0.714733 0.234652 5 6 0 -2.160193 1.207032 0.022273 6 6 0 -3.223665 0.322958 -0.173201 7 1 0 -3.824293 -1.745959 -0.326350 8 1 0 -1.538609 -2.631589 0.045809 9 1 0 -2.338107 2.281732 0.005710 10 1 0 -4.228985 0.707973 -0.334488 11 8 0 3.163189 -0.250545 0.446067 12 16 0 2.009288 -0.270460 -0.454182 13 8 0 1.325245 1.264085 -0.536879 14 6 0 0.303435 1.643655 0.392742 15 1 0 0.079354 2.688671 0.097878 16 1 0 0.713553 1.639207 1.420657 17 6 0 0.731738 -1.191430 0.502890 18 1 0 0.975601 -1.128526 1.585806 19 1 0 0.837395 -2.263506 0.254663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427220 1.404330 0.000000 4 C 2.798615 2.429763 1.409270 0.000000 5 C 2.421100 2.800405 2.433408 1.400044 0.000000 6 C 1.399388 2.423990 2.806701 2.423690 1.396699 7 H 1.089320 2.156276 3.413412 3.887933 3.407480 8 H 2.155041 1.088302 2.164691 3.418296 3.888692 9 H 3.407772 3.889826 3.421167 2.161576 1.089453 10 H 2.160490 3.409472 3.895237 3.409944 2.157832 11 O 6.241143 5.059385 3.826541 4.149447 5.535570 12 S 5.073922 3.964261 2.765476 3.117280 4.449108 13 O 4.918449 4.181918 2.866843 2.387982 3.530466 14 C 4.300114 3.796161 2.505533 1.502506 2.529298 15 H 4.853563 4.606433 3.442094 2.193285 2.686362 16 H 4.852820 4.240507 2.923616 2.181519 3.225006 17 C 3.789010 2.509787 1.482563 2.502196 3.787728 18 H 4.341237 3.126225 2.141546 2.935635 4.211018 19 H 4.039820 2.650296 2.165530 3.431451 4.591751 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408332 2.479354 0.000000 9 H 2.157085 4.305962 4.978104 0.000000 10 H 1.088539 2.487091 4.305278 2.483520 0.000000 11 O 6.442383 7.187336 5.285497 6.072117 7.494816 12 S 5.273982 6.018646 4.290978 5.062116 6.315671 13 O 4.659460 5.968453 4.870057 3.840593 5.585669 14 C 3.808538 5.389315 4.668104 2.744937 4.684783 15 H 4.071857 5.923206 5.561086 2.453205 4.761501 16 H 4.446862 5.924814 5.020173 3.424549 5.326951 17 C 4.289019 4.663964 2.727170 4.661973 5.377519 18 H 4.778572 5.203513 3.309387 5.010711 5.843627 19 H 4.833743 4.726178 2.413400 5.550223 5.902965 11 12 13 14 15 11 O 0.000000 12 S 1.463671 0.000000 13 O 2.576494 1.682135 0.000000 14 C 3.430602 2.700194 1.432608 0.000000 15 H 4.274373 3.575733 1.996148 1.108700 0.000000 16 H 3.243719 2.973344 2.084905 1.106718 1.803698 17 C 2.607767 1.842907 2.731835 2.869370 3.955354 18 H 2.618281 2.442608 3.217550 3.091956 4.193826 19 H 3.081877 2.418270 3.648073 3.945895 5.012312 16 17 18 19 16 H 0.000000 17 C 2.975758 0.000000 18 H 2.785012 1.111816 0.000000 19 H 4.075052 1.105499 1.754772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163485 0.6910608 0.5688030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635794916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788312800501E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021330 0.000027220 0.000077486 2 6 -0.000056307 0.000018552 -0.000064621 3 6 -0.000000932 -0.000018761 -0.000105025 4 6 -0.000011385 -0.000012259 -0.000048112 5 6 0.000018158 -0.000009548 0.000095532 6 6 -0.000022495 0.000023318 0.000158399 7 1 0.000000054 0.000004594 0.000010721 8 1 -0.000008088 0.000006719 -0.000011026 9 1 0.000005431 -0.000005278 0.000013394 10 1 0.000013957 -0.000003075 0.000025596 11 8 -0.000246844 0.000158594 0.000246291 12 16 0.000303873 0.000007872 0.000177632 13 8 -0.000002356 -0.000091137 -0.000181300 14 6 0.000019949 -0.000025181 -0.000117163 15 1 0.000001697 -0.000004038 -0.000012072 16 1 0.000003949 0.000001173 -0.000013528 17 6 0.000018530 -0.000093612 -0.000172330 18 1 -0.000011202 -0.000023922 -0.000056436 19 1 -0.000004658 0.000038769 -0.000023438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303873 RMS 0.000087638 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073128654 at pt 286 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.99197 # 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 -2.998257 -1.055751 -0.162428 2 6 0 -1.710205 -1.556247 0.035718 3 6 0 -0.634620 -0.676642 0.240698 4 6 0 -0.865771 0.713409 0.231405 5 6 0 -2.160166 1.207385 0.028960 6 6 0 -3.225820 0.325030 -0.161716 7 1 0 -3.829091 -1.742930 -0.317672 8 1 0 -1.541963 -2.631475 0.036990 9 1 0 -2.337141 2.282304 0.016645 10 1 0 -4.231900 0.711414 -0.314705 11 8 0 3.156404 -0.241922 0.464473 12 16 0 2.015435 -0.270168 -0.452270 13 8 0 1.324510 1.259999 -0.546923 14 6 0 0.305154 1.642355 0.384332 15 1 0 0.080452 2.686642 0.087355 16 1 0 0.717760 1.640522 1.411294 17 6 0 0.731183 -1.197407 0.489322 18 1 0 0.972843 -1.147859 1.573630 19 1 0 0.834645 -2.266765 0.228432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420911 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807063 2.423884 1.396612 7 H 1.089312 2.156250 3.413707 3.887976 3.407320 8 H 2.154871 1.088312 2.164750 3.418082 3.888327 9 H 3.407602 3.889458 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895586 3.410141 2.157817 11 O 6.239806 5.059167 3.822423 4.140637 5.527756 12 S 5.083134 3.971464 2.769154 3.120286 4.455378 13 O 4.919030 4.180935 2.865156 2.387863 3.532333 14 C 4.300145 3.796612 2.506303 1.502463 2.528496 15 H 4.852458 4.605565 3.441877 2.193111 2.685513 16 H 4.853377 4.243413 2.927195 2.181569 3.221942 17 C 3.788611 2.508964 1.482710 2.503598 3.788781 18 H 4.334976 3.119407 2.140722 2.940474 4.212947 19 H 4.038622 2.649195 2.165036 3.431160 4.591122 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408193 2.479164 0.000000 9 H 2.156962 4.305833 4.977745 0.000000 10 H 1.088528 2.487180 4.305154 2.483465 0.000000 11 O 6.437883 7.187623 5.288417 6.062285 7.490194 12 S 5.282938 6.028734 4.297700 5.067535 6.325473 13 O 4.661336 5.969066 4.868387 3.843228 5.588252 14 C 3.808056 5.389337 4.668845 2.743438 4.684033 15 H 4.070710 5.921966 5.560318 2.452192 4.760205 16 H 4.444851 5.925447 5.024442 3.418969 5.323668 17 C 4.289468 4.663147 2.725500 4.663306 5.377941 18 H 4.775939 5.195161 3.299489 5.014599 5.840552 19 H 4.832907 4.724730 2.412038 5.549694 5.902069 11 12 13 14 15 11 O 0.000000 12 S 1.463908 0.000000 13 O 2.575757 1.681591 0.000000 14 C 3.418560 2.698649 1.432662 0.000000 15 H 4.263823 3.574643 1.996321 1.108702 0.000000 16 H 3.222895 2.967754 2.085080 1.106751 1.803703 17 C 2.606773 1.842734 2.732158 2.873460 3.958644 18 H 2.611300 2.441641 3.227723 3.105726 4.208179 19 H 3.089704 2.417440 3.644065 3.947896 5.012479 16 17 18 19 16 H 0.000000 17 C 2.983966 0.000000 18 H 2.804726 1.112015 0.000000 19 H 4.084080 1.105574 1.755166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186662 0.6905461 0.5684754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667766494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788714133363E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012363 0.000021678 0.000066631 2 6 -0.000050127 0.000018028 -0.000052331 3 6 0.000000024 -0.000016103 -0.000086530 4 6 -0.000013310 -0.000009158 -0.000041876 5 6 0.000019470 -0.000011232 0.000078249 6 6 -0.000015267 0.000018145 0.000131670 7 1 0.000001289 0.000003965 0.000009314 8 1 -0.000007362 0.000006520 -0.000008983 9 1 0.000005341 -0.000005304 0.000010966 10 1 0.000014719 -0.000003743 0.000021590 11 8 -0.000231557 0.000128718 0.000185486 12 16 0.000260418 0.000007509 0.000170794 13 8 0.000003741 -0.000076327 -0.000146842 14 6 0.000015402 -0.000020900 -0.000098460 15 1 0.000001427 -0.000003793 -0.000010289 16 1 0.000002892 0.000001228 -0.000011594 17 6 0.000020396 -0.000081067 -0.000142988 18 1 -0.000010970 -0.000020177 -0.000056838 19 1 -0.000004162 0.000042014 -0.000017971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260418 RMS 0.000074816 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089653973 at pt 380 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 14.26126 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001353 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26126 2 -0.07510 -13.99197 3 -0.07506 -13.72268 4 -0.07500 -13.45340 5 -0.07494 -13.18411 6 -0.07487 -12.91482 7 -0.07479 -12.64554 8 -0.07470 -12.37625 9 -0.07460 -12.10696 10 -0.07450 -11.83768 11 -0.07439 -11.56839 12 -0.07427 -11.29911 13 -0.07414 -11.02982 14 -0.07400 -10.76054 15 -0.07385 -10.49127 16 -0.07370 -10.22199 17 -0.07353 -9.95273 18 -0.07336 -9.68346 19 -0.07318 -9.41421 20 -0.07299 -9.14497 21 -0.07278 -8.87574 22 -0.07257 -8.60651 23 -0.07234 -8.33730 24 -0.07210 -8.06810 25 -0.07184 -7.79891 26 -0.07156 -7.52976 27 -0.07125 -7.26066 28 -0.07092 -6.99164 29 -0.07056 -6.72271 30 -0.07015 -6.45386 31 -0.06967 -6.18503 32 -0.06911 -5.91616 33 -0.06845 -5.64723 34 -0.06767 -5.37830 35 -0.06674 -5.10947 36 -0.06563 -4.84090 37 -0.06427 -4.57263 38 -0.06254 -4.30440 39 -0.06031 -4.03621 40 -0.05742 -3.76814 41 -0.05367 -3.49965 42 -0.04899 -3.23072 43 -0.04347 -2.96157 44 -0.03735 -2.69235 45 -0.03091 -2.42310 46 -0.02447 -2.15383 47 -0.01835 -1.88457 48 -0.01287 -1.61530 49 -0.00829 -1.34604 50 -0.00479 -1.07679 51 -0.00238 -0.80756 52 -0.00092 -0.53836 53 -0.00020 -0.26921 54 0.00000 0.00000 55 -0.00015 0.26921 56 -0.00050 0.53840 57 -0.00098 0.80762 58 -0.00152 1.07686 59 -0.00207 1.34611 60 -0.00262 1.61536 61 -0.00315 1.88461 62 -0.00365 2.15387 63 -0.00411 2.42313 64 -0.00455 2.69239 65 -0.00494 2.96165 66 -0.00531 3.23092 67 -0.00564 3.50019 68 -0.00595 3.76947 69 -0.00623 4.03874 70 -0.00649 4.30802 71 -0.00673 4.57730 72 -0.00695 4.84658 73 -0.00716 5.11586 74 -0.00735 5.38515 75 -0.00752 5.65443 76 -0.00768 5.92372 77 -0.00784 6.19300 78 -0.00798 6.46229 79 -0.00811 6.73158 80 -0.00823 7.00087 81 -0.00835 7.27015 82 -0.00846 7.53944 83 -0.00856 7.80872 84 -0.00865 8.07800 85 -0.00874 8.34727 86 -0.00882 8.61654 87 -0.00890 8.88581 88 -0.00897 9.15507 89 -0.00904 9.42434 90 -0.00910 9.69360 91 -0.00917 9.96286 92 -0.00922 10.23213 93 -0.00928 10.50139 94 -0.00933 10.77066 95 -0.00938 11.03993 96 -0.00943 11.30920 97 -0.00948 11.57847 98 -0.00952 11.84773 99 -0.00956 12.11699 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998257 -1.055751 -0.162428 2 6 0 -1.710205 -1.556247 0.035718 3 6 0 -0.634620 -0.676642 0.240698 4 6 0 -0.865771 0.713409 0.231405 5 6 0 -2.160166 1.207385 0.028960 6 6 0 -3.225820 0.325030 -0.161716 7 1 0 -3.829091 -1.742930 -0.317672 8 1 0 -1.541963 -2.631475 0.036990 9 1 0 -2.337141 2.282304 0.016645 10 1 0 -4.231900 0.711414 -0.314705 11 8 0 3.156404 -0.241922 0.464473 12 16 0 2.015435 -0.270168 -0.452270 13 8 0 1.324510 1.259999 -0.546923 14 6 0 0.305154 1.642355 0.384332 15 1 0 0.080452 2.686642 0.087355 16 1 0 0.717760 1.640522 1.411294 17 6 0 0.731183 -1.197407 0.489322 18 1 0 0.972843 -1.147859 1.573630 19 1 0 0.834645 -2.266765 0.228432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420911 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807063 2.423884 1.396612 7 H 1.089312 2.156250 3.413707 3.887976 3.407320 8 H 2.154871 1.088312 2.164750 3.418082 3.888327 9 H 3.407602 3.889458 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895586 3.410141 2.157817 11 O 6.239806 5.059167 3.822423 4.140637 5.527756 12 S 5.083134 3.971464 2.769154 3.120286 4.455378 13 O 4.919030 4.180935 2.865156 2.387863 3.532333 14 C 4.300145 3.796612 2.506303 1.502463 2.528496 15 H 4.852458 4.605565 3.441877 2.193111 2.685513 16 H 4.853377 4.243413 2.927195 2.181569 3.221942 17 C 3.788611 2.508964 1.482710 2.503598 3.788781 18 H 4.334976 3.119407 2.140722 2.940474 4.212947 19 H 4.038622 2.649195 2.165036 3.431160 4.591122 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408193 2.479164 0.000000 9 H 2.156962 4.305833 4.977745 0.000000 10 H 1.088528 2.487180 4.305154 2.483465 0.000000 11 O 6.437883 7.187623 5.288417 6.062285 7.490194 12 S 5.282938 6.028734 4.297700 5.067535 6.325473 13 O 4.661336 5.969066 4.868387 3.843228 5.588252 14 C 3.808056 5.389337 4.668845 2.743438 4.684033 15 H 4.070710 5.921966 5.560318 2.452192 4.760205 16 H 4.444851 5.925447 5.024442 3.418969 5.323668 17 C 4.289468 4.663147 2.725500 4.663306 5.377941 18 H 4.775939 5.195161 3.299489 5.014599 5.840552 19 H 4.832907 4.724730 2.412038 5.549694 5.902069 11 12 13 14 15 11 O 0.000000 12 S 1.463908 0.000000 13 O 2.575757 1.681591 0.000000 14 C 3.418560 2.698649 1.432662 0.000000 15 H 4.263823 3.574643 1.996321 1.108702 0.000000 16 H 3.222895 2.967754 2.085080 1.106751 1.803703 17 C 2.606773 1.842734 2.732158 2.873460 3.958644 18 H 2.611300 2.441641 3.227723 3.105726 4.208179 19 H 3.089704 2.417440 3.644065 3.947896 5.012479 16 17 18 19 16 H 0.000000 17 C 2.983966 0.000000 18 H 2.804726 1.112015 0.000000 19 H 4.084080 1.105574 1.755166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186662 0.6905461 0.5684754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848978 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.699616 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.562147 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018027 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863601 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792092 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810689 Mulliken charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092986 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.699616 12 S 1.220602 13 O -0.562147 14 C -0.018027 15 H 0.154281 16 H 0.136399 17 C -0.611402 18 H 0.207908 19 H 0.189311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092986 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.699616 12 S 1.220602 13 O -0.562147 14 C 0.272653 17 C -0.214183 APT charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092986 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.699616 12 S 1.220602 13 O -0.562147 14 C -0.018027 15 H 0.154281 16 H 0.136399 17 C -0.611402 18 H 0.207908 19 H 0.189311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092986 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.699616 12 S 1.220602 13 O -0.562147 14 C 0.272653 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0451 Y= -0.9982 Z= -0.6141 Tot= 4.2115 N-N= 3.410667766494D+02 E-N=-6.103377826290D+02 KE=-3.436847920258D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.621 95.102 11.356 -2.419 30.588 This type of calculation cannot be archived. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 6 minutes 52.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:14:14 2018.