Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. 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 30-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC CCCCCCCC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100000,calcall) pm6 geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100000,44=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=100000,44=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=100000,44=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 3.01047 0.2717 -0.593 C 2.13035 1.19743 -0.14333 C 0.58466 -0.60648 0.64636 C 1.56567 -1.55529 0.12465 C 2.71873 -1.1395 -0.45121 H 3.94738 0.55314 -1.06841 H 2.32773 2.26495 -0.24791 H 1.33718 -2.61445 0.2362 H 3.45783 -1.8488 -0.82413 C -0.63156 -1.04448 1.1057 H -0.8895 -2.09571 1.12566 H -1.24724 -0.46889 1.78909 C -0.04293 1.76563 0.85124 H -0.86742 1.59245 1.53322 H 0.0666 2.8052 0.56511 C 0.88535 0.81544 0.51384 S -1.98396 -0.16855 -0.60387 O -3.25494 -0.65123 -0.16747 O -1.45927 1.1865 -0.55409 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 =**** Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010474 0.271695 -0.592997 2 6 0 2.130347 1.197431 -0.143329 3 6 0 0.584660 -0.606484 0.646357 4 6 0 1.565670 -1.555291 0.124646 5 6 0 2.718729 -1.139497 -0.451207 6 1 0 3.947384 0.553135 -1.068412 7 1 0 2.327732 2.264950 -0.247905 8 1 0 1.337183 -2.614454 0.236196 9 1 0 3.457826 -1.848803 -0.824129 10 6 0 -0.631556 -1.044477 1.105700 11 1 0 -0.889502 -2.095712 1.125660 12 1 0 -1.247236 -0.468885 1.789094 13 6 0 -0.042932 1.765633 0.851240 14 1 0 -0.867419 1.592452 1.533222 15 1 0 0.066597 2.805199 0.565108 16 6 0 0.885349 0.815443 0.513842 17 16 0 -1.983960 -0.168549 -0.603871 18 8 0 -3.254936 -0.651231 -0.167465 19 8 0 -1.459271 1.186504 -0.554087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354183 0.000000 3 C 2.862127 2.503370 0.000000 4 C 2.437283 2.822791 1.461095 0.000000 5 C 1.447993 2.429447 2.458251 1.354266 0.000000 6 H 1.087671 2.138345 3.948805 3.397265 2.180720 7 H 2.135015 1.090639 3.476081 3.913282 3.432852 8 H 3.437633 3.911984 2.183224 1.089255 2.134641 9 H 2.179463 3.391936 3.458434 2.136955 1.090161 10 C 4.228742 3.770190 1.371866 2.459919 3.695592 11 H 4.875265 4.644848 2.149578 2.705911 4.052183 12 H 4.934664 4.233076 2.163475 3.444286 4.604079 13 C 3.693367 2.456657 2.462273 3.760861 4.214608 14 H 4.615546 3.457378 2.780357 4.220461 4.925643 15 H 4.052932 2.710326 3.451749 4.631965 4.860795 16 C 2.457013 1.458701 1.459401 2.496936 2.848577 17 S 5.013811 4.359532 2.890098 3.879905 4.804303 18 O 6.347301 5.693804 3.925150 4.913339 6.000299 19 O 4.562566 3.613059 2.972125 4.138645 4.782944 6 7 8 9 10 6 H 0.000000 7 H 2.495359 0.000000 8 H 4.306828 5.002412 0.000000 9 H 2.463462 4.304894 2.491513 0.000000 10 C 5.314680 4.641329 2.663982 4.592845 0.000000 11 H 5.935133 5.590407 2.453236 4.770944 1.082603 12 H 6.016140 4.940002 3.700565 5.556142 1.085079 13 C 4.591061 2.660354 4.633374 5.303425 2.882351 14 H 5.570548 3.719362 4.923475 6.008917 2.681753 15 H 4.775007 2.462842 5.576308 5.923694 3.949641 16 C 3.456645 2.182154 3.470653 3.937767 2.471963 17 S 5.993118 4.963801 4.209294 5.699544 2.349230 18 O 7.357691 6.298949 5.010463 6.850296 2.942399 19 O 5.467870 3.949454 4.784557 5.784795 2.901255 11 12 13 14 15 11 H 0.000000 12 H 1.792954 0.000000 13 C 3.962571 2.706102 0.000000 14 H 3.710680 2.111597 1.083914 0.000000 15 H 5.024666 3.734157 1.083774 1.811184 0.000000 16 C 3.463992 2.797085 1.370549 2.171422 2.152234 17 S 2.811240 2.521754 3.102579 2.985792 3.796640 18 O 3.058427 2.809312 4.146801 3.691434 4.849346 19 O 3.730835 2.876764 2.077583 2.207247 2.490190 16 17 18 19 16 C 0.000000 17 S 3.232717 0.000000 18 O 4.444915 1.427870 0.000000 19 O 2.602960 1.453941 2.598299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112350 0.6908526 0.5919504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3145927589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777253000E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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 -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99243 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221135 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.055107 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845515 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858727 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543415 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.823312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821424 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.089211 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852404 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852239 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.142497 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801873 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633163 19 O 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.638791 Mulliken charges: 1 1 C -0.221135 2 C -0.069787 3 C 0.204477 4 C -0.259787 5 C -0.055107 6 H 0.154485 7 H 0.143325 8 H 0.160587 9 H 0.141273 10 C -0.543415 11 H 0.176688 12 H 0.178576 13 C -0.089211 14 H 0.147596 15 H 0.147761 16 C -0.142497 17 S 1.198127 18 O -0.633163 19 O -0.638791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066650 2 C 0.073538 3 C 0.204477 4 C -0.099200 5 C 0.086166 10 C -0.188152 13 C 0.206145 16 C -0.142497 17 S 1.198127 18 O -0.633163 19 O -0.638791 APT charges: 1 1 C -0.221135 2 C -0.069787 3 C 0.204477 4 C -0.259787 5 C -0.055107 6 H 0.154485 7 H 0.143325 8 H 0.160587 9 H 0.141273 10 C -0.543415 11 H 0.176688 12 H 0.178576 13 C -0.089211 14 H 0.147596 15 H 0.147761 16 C -0.142497 17 S 1.198127 18 O -0.633163 19 O -0.638791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066650 2 C 0.073538 3 C 0.204477 4 C -0.099200 5 C 0.086166 10 C -0.188152 13 C 0.206145 16 C -0.142497 17 S 1.198127 18 O -0.633163 19 O -0.638791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8201 Y= 0.5581 Z= -0.3805 Tot= 2.8998 N-N= 3.373145927589D+02 E-N=-6.031461957226D+02 KE=-3.430463915139D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.253 14.941 106.598 -18.823 -1.835 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004401 0.000014005 0.000001548 2 6 0.000009389 -0.000005387 -0.000009353 3 6 -0.000036668 0.000002208 0.000011034 4 6 0.000011712 -0.000000715 -0.000006140 5 6 -0.000010382 -0.000008502 0.000005763 6 1 0.000000474 0.000000155 0.000002036 7 1 0.000000404 -0.000000374 0.000000080 8 1 -0.000001047 0.000000277 -0.000002098 9 1 0.000000406 -0.000000400 0.000000500 10 6 0.000028843 0.000005841 -0.000001961 11 1 -0.000002246 0.000008932 -0.000007109 12 1 0.000003110 -0.000002639 -0.000004278 13 6 0.000016403 -0.000019342 -0.000007379 14 1 0.000002248 0.000002046 0.000004459 15 1 -0.000000255 -0.000001109 -0.000005397 16 6 -0.000016090 0.000010060 0.000016249 17 16 0.000008020 0.000004962 0.000003841 18 8 0.000000804 0.000002501 -0.000002588 19 8 -0.000010724 -0.000012519 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036668 RMS 0.000009463 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 3.057661 0.272275 -0.573756 2 6 0 2.175086 1.198117 -0.124432 3 6 0 0.632376 -0.604092 0.661516 4 6 0 1.612282 -1.553246 0.144139 5 6 0 2.766622 -1.137159 -0.432266 6 1 0 3.994679 0.555561 -1.047699 7 1 0 2.372592 2.265584 -0.228646 8 1 0 1.384482 -2.612437 0.255952 9 1 0 3.505194 -1.847455 -0.804504 10 6 0 -0.594594 -1.039337 1.109709 11 1 0 -0.849538 -2.091493 1.130211 12 1 0 -1.197649 -0.470785 1.810875 13 6 0 -0.011757 1.761223 0.853935 14 1 0 -0.818640 1.591481 1.558810 15 1 0 0.093521 2.799023 0.558225 16 6 0 0.931616 0.813374 0.528769 17 16 0 -1.930289 -0.169333 -0.579567 18 8 0 -3.206361 -0.647307 -0.148190 19 8 0 -1.399303 1.190550 -0.523270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355734 0.000000 3 C 2.859357 2.499124 0.000000 4 C 2.436601 2.821149 1.459037 0.000000 5 C 1.446108 2.428619 2.456731 1.355682 0.000000 6 H 1.087600 2.139209 3.946047 3.397552 2.179950 7 H 2.135814 1.090576 3.472143 3.911586 3.431528 8 H 3.436497 3.910251 2.182566 1.089164 2.135509 9 H 2.178712 3.392226 3.456624 2.137662 1.090215 10 C 4.230054 3.768347 1.376871 2.463074 3.699329 11 H 4.874127 4.641553 2.151304 2.706032 4.053234 12 H 4.934194 4.231547 2.165131 3.441721 4.603389 13 C 3.698188 2.461011 2.458994 3.758593 4.215961 14 H 4.616693 3.456940 2.780491 4.219003 4.925847 15 H 4.056101 2.713269 3.447060 4.628212 4.860049 16 C 2.455284 1.456337 1.454776 2.492416 2.845245 17 S 5.007464 4.350996 2.880374 3.871534 4.797850 18 O 6.345448 5.689123 3.923442 4.911772 5.999765 19 O 4.550858 3.596579 2.958408 4.128377 4.772991 6 7 8 9 10 6 H 0.000000 7 H 2.495234 0.000000 8 H 4.306837 5.000629 0.000000 9 H 2.464392 4.304822 2.491422 0.000000 10 C 5.315970 4.638739 2.668387 4.596252 0.000000 11 H 5.934360 5.586836 2.454905 4.771412 1.082796 12 H 6.015405 4.939027 3.697548 5.554472 1.085615 13 C 4.595798 2.666736 4.629900 5.304897 2.871979 14 H 5.570912 3.719324 4.921800 6.008917 2.678264 15 H 4.778194 2.469389 5.571521 5.923369 3.938356 16 C 3.454573 2.181515 3.466366 3.934582 2.469686 17 S 5.987475 4.956486 4.201732 5.693081 2.322637 18 O 7.356017 6.294134 5.010080 6.849531 2.925290 19 O 5.456489 3.933153 4.776961 5.776042 2.878641 11 12 13 14 15 11 H 0.000000 12 H 1.791976 0.000000 13 C 3.952421 2.702580 0.000000 14 H 3.707958 2.111902 1.084768 0.000000 15 H 5.013350 3.732010 1.084231 1.814212 0.000000 16 C 3.460129 2.797611 1.376265 2.174817 2.155475 17 S 2.790351 2.518302 3.076157 2.984776 3.768490 18 O 3.045422 2.811409 4.124412 3.691509 4.823426 19 O 3.715918 2.872096 2.036577 2.198403 2.446495 16 17 18 19 16 C 0.000000 17 S 3.222518 0.000000 18 O 4.440125 1.429302 0.000000 19 O 2.585001 1.460958 2.604585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252354 0.6934947 0.5933594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6679051599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.089557 0.001997 0.034233 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392318317142E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=1.74D-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 0.000010864 -0.000238810 0.000089326 2 6 -0.000471650 -0.000007540 0.000201886 3 6 0.000409345 0.000342956 -0.000516288 4 6 -0.000254875 0.000149766 0.000253538 5 6 0.000149512 0.000272377 0.000028461 6 1 -0.000005382 0.000012008 0.000020369 7 1 -0.000025290 -0.000006043 0.000006027 8 1 -0.000004962 0.000009205 0.000007948 9 1 -0.000004807 0.000002905 0.000009284 10 6 -0.001670373 0.000538304 -0.001636997 11 1 -0.000048871 0.000028687 -0.000093686 12 1 0.000120139 -0.000118996 0.000038839 13 6 -0.002588123 -0.000565772 -0.001920092 14 1 0.000189001 0.000059546 0.000057705 15 1 -0.000153955 -0.000075957 -0.000179312 16 6 0.000221539 -0.000740807 -0.000484131 17 16 0.001721978 -0.001068647 0.001859921 18 8 0.000128982 0.000380483 0.000180408 19 8 0.002276927 0.001026335 0.002076795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588123 RMS 0.000804434 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 = 0.000003611 at pt 43 Maximum DWI gradient std dev = 0.070856802 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.26918 # 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 3.057529 0.271296 -0.572942 2 6 0 2.172420 1.197632 -0.123284 3 6 0 0.633488 -0.602379 0.658367 4 6 0 1.611212 -1.552116 0.145565 5 6 0 2.767199 -1.135740 -0.431853 6 1 0 3.994287 0.556784 -1.045911 7 1 0 2.370256 2.264946 -0.227578 8 1 0 1.383978 -2.611349 0.257046 9 1 0 3.504710 -1.847413 -0.803734 10 6 0 -0.605476 -1.034798 1.096184 11 1 0 -0.855431 -2.088314 1.119281 12 1 0 -1.193259 -0.474789 1.817364 13 6 0 -0.029149 1.755575 0.838253 14 1 0 -0.814962 1.590915 1.568679 15 1 0 0.075542 2.792156 0.536250 16 6 0 0.931298 0.809611 0.525596 17 16 0 -1.924852 -0.171633 -0.574044 18 8 0 -3.205773 -0.645236 -0.147126 19 8 0 -1.386444 1.195044 -0.510826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357832 0.000000 3 C 2.855767 2.493858 0.000000 4 C 2.435758 2.819282 1.456335 0.000000 5 C 1.443589 2.427674 2.454746 1.357604 0.000000 6 H 1.087528 2.140356 3.942485 3.397958 2.178864 7 H 2.136881 1.090494 3.467393 3.909648 3.429863 8 H 3.435010 3.908276 2.181801 1.089053 2.136657 9 H 2.177651 3.392684 3.454239 2.138622 1.090273 10 C 4.231959 3.766637 1.383366 2.466779 3.704055 11 H 4.872642 4.637811 2.153445 2.705542 4.054240 12 H 4.933499 4.229764 2.167154 3.438110 4.602289 13 C 3.704340 2.466326 2.455889 3.756517 4.218108 14 H 4.617805 3.455700 2.781585 4.217845 4.926323 15 H 4.059222 2.715583 3.442249 4.624242 4.859075 16 C 2.453045 1.453269 1.449149 2.486858 2.841062 17 S 5.002031 4.343468 2.872191 3.863589 4.792188 18 O 6.344312 5.685217 3.923083 4.910340 5.999838 19 O 4.539390 3.579903 2.945821 4.118698 4.763564 6 7 8 9 10 6 H 0.000000 7 H 2.494987 0.000000 8 H 4.306794 4.998585 0.000000 9 H 2.465461 4.304700 2.491255 0.000000 10 C 5.317849 4.636339 2.673498 4.600398 0.000000 11 H 5.933327 5.583007 2.456007 4.771462 1.083008 12 H 6.014409 4.938277 3.693458 5.552041 1.085910 13 C 4.601653 2.674435 4.626527 5.307146 2.860920 14 H 5.570851 3.718397 4.920848 6.009161 2.676099 15 H 4.780866 2.475297 5.566670 5.922866 3.927198 16 C 3.451877 2.180796 3.461214 3.930565 2.467608 17 S 5.982429 4.950244 4.194196 5.686927 2.296839 18 O 7.354830 6.290288 5.009468 6.848864 2.908457 19 O 5.444810 3.916339 4.770062 5.767644 2.857374 11 12 13 14 15 11 H 0.000000 12 H 1.790226 0.000000 13 C 3.941725 2.699691 0.000000 14 H 3.706794 2.114731 1.085420 0.000000 15 H 5.002562 3.731493 1.084742 1.817109 0.000000 16 C 3.455840 2.798587 1.383857 2.178964 2.159378 17 S 2.772125 2.519119 3.049984 2.988259 3.744112 18 O 3.034859 2.817532 4.101926 3.695989 4.801009 19 O 3.704006 2.871607 1.994105 2.192634 2.405106 16 17 18 19 16 C 0.000000 17 S 3.213976 0.000000 18 O 4.436721 1.430844 0.000000 19 O 2.568006 1.470268 2.613210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384139 0.6958858 0.5946145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9853353895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= -0.000205 -0.000076 -0.000124 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464183435219E-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 0.000020037 -0.000512643 0.000223641 2 6 -0.001002104 -0.000077271 0.000497438 3 6 0.000799810 0.000661639 -0.001169391 4 6 -0.000513408 0.000377732 0.000571739 5 6 0.000317202 0.000584770 0.000062114 6 1 -0.000012019 0.000030856 0.000040312 7 1 -0.000060034 -0.000016150 0.000024068 8 1 -0.000012113 0.000025518 0.000025622 9 1 -0.000016076 0.000003537 0.000016067 10 6 -0.003882850 0.001430301 -0.004109573 11 1 -0.000134454 0.000072211 -0.000245872 12 1 0.000218854 -0.000199675 0.000137529 13 6 -0.006144420 -0.001621298 -0.004906324 14 1 0.000297738 0.000065034 0.000182644 15 1 -0.000425069 -0.000160910 -0.000502309 16 6 0.000317869 -0.001524487 -0.001141620 17 16 0.004311969 -0.002400857 0.004556701 18 8 0.000240650 0.000821127 0.000456549 19 8 0.005678420 0.002440565 0.005280666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144420 RMS 0.001966034 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 = 0.000005231 at pt 68 Maximum DWI gradient std dev = 0.038736715 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.53830 # 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 3.057523 0.269984 -0.572235 2 6 0 2.169768 1.197195 -0.121851 3 6 0 0.635266 -0.600553 0.655079 4 6 0 1.610023 -1.550943 0.147146 5 6 0 2.767972 -1.134161 -0.431607 6 1 0 3.993782 0.557949 -1.044565 7 1 0 2.368117 2.264272 -0.226596 8 1 0 1.383463 -2.610268 0.257960 9 1 0 3.504086 -1.847458 -0.803294 10 6 0 -0.616602 -1.030209 1.083269 11 1 0 -0.860277 -2.085370 1.110174 12 1 0 -1.187499 -0.479579 1.825316 13 6 0 -0.047154 1.750090 0.822670 14 1 0 -0.809732 1.591428 1.579560 15 1 0 0.059583 2.786015 0.516915 16 6 0 0.931627 0.805505 0.522354 17 16 0 -1.919851 -0.174275 -0.568876 18 8 0 -3.205438 -0.643542 -0.146036 19 8 0 -1.373337 1.200635 -0.498568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360396 0.000000 3 C 2.851573 2.488015 0.000000 4 C 2.434860 2.817435 1.453062 0.000000 5 C 1.440569 2.426730 2.452358 1.359966 0.000000 6 H 1.087474 2.141743 3.938343 3.398515 2.177513 7 H 2.138208 1.090397 3.462275 3.907718 3.428011 8 H 3.433301 3.906317 2.180931 1.088935 2.138051 9 H 2.176320 3.393330 3.451341 2.139798 1.090325 10 C 4.234429 3.765302 1.391087 2.470901 3.709582 11 H 4.871072 4.634036 2.156024 2.704702 4.055376 12 H 4.932576 4.227797 2.169460 3.433686 4.600861 13 C 3.711536 2.472359 2.453428 3.754916 4.221025 14 H 4.618668 3.453641 2.783426 4.216814 4.926823 15 H 4.062550 2.717582 3.437927 4.620584 4.858276 16 C 2.450376 1.449625 1.443068 2.480696 2.836284 17 S 4.997162 4.336559 2.865031 3.855893 4.787056 18 O 6.343569 5.681702 3.923600 4.908971 6.000324 19 O 4.528142 3.563078 2.934223 4.109570 4.754598 6 7 8 9 10 6 H 0.000000 7 H 2.494674 0.000000 8 H 4.306731 4.996547 0.000000 9 H 2.466576 4.304571 2.491021 0.000000 10 C 5.320297 4.634425 2.679176 4.605116 0.000000 11 H 5.932277 5.579325 2.456858 4.771334 1.083267 12 H 6.013181 4.937759 3.688669 5.549023 1.086163 13 C 4.608355 2.683073 4.623666 5.310125 2.849955 14 H 5.570265 3.716670 4.920465 6.009405 2.675179 15 H 4.783348 2.480797 5.562337 5.922553 3.916828 16 C 3.448668 2.180007 3.455657 3.925952 2.466066 17 S 5.977748 4.944728 4.186837 5.680985 2.271709 18 O 7.353890 6.287002 5.008916 6.848294 2.891846 19 O 5.432966 3.899201 4.763955 5.759600 2.837520 11 12 13 14 15 11 H 0.000000 12 H 1.788035 0.000000 13 C 3.931232 2.697612 0.000000 14 H 3.706983 2.119475 1.086084 0.000000 15 H 4.992844 3.732456 1.085366 1.819879 0.000000 16 C 3.451610 2.799972 1.392998 2.183504 2.164004 17 S 2.755756 2.522242 3.024330 2.994302 3.722958 18 O 3.026006 2.825808 4.079537 3.702996 4.781394 19 O 3.694471 2.873690 1.950982 2.188375 2.365987 16 17 18 19 16 C 0.000000 17 S 3.206506 0.000000 18 O 4.434162 1.432390 0.000000 19 O 2.551719 1.481215 2.623331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507533 0.6981047 0.5957432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2737324667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= -0.000143 -0.000069 -0.000060 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610132790325E-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=8.35D-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 0.000063782 -0.000961953 0.000377445 2 6 -0.001677248 -0.000181789 0.000979683 3 6 0.001423052 0.001083402 -0.002067726 4 6 -0.000863856 0.000708443 0.001037725 5 6 0.000590609 0.001037135 0.000069944 6 1 -0.000024667 0.000055915 0.000055848 7 1 -0.000102851 -0.000032908 0.000044777 8 1 -0.000025333 0.000049226 0.000039015 9 1 -0.000035658 0.000000402 0.000016172 10 6 -0.006849141 0.002699898 -0.007304745 11 1 -0.000221523 0.000136271 -0.000413693 12 1 0.000384633 -0.000323446 0.000332714 13 6 -0.011120778 -0.003096328 -0.009030988 14 1 0.000465228 0.000104680 0.000413261 15 1 -0.000731791 -0.000277280 -0.000868009 16 6 0.000579616 -0.002601779 -0.002012408 17 16 0.007478529 -0.004549931 0.007882258 18 8 0.000233116 0.001237340 0.000857783 19 8 0.010434281 0.004912703 0.009590946 ------------------------------------------------------------------- Cartesian Forces: Max 0.011120778 RMS 0.003549420 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 = 0.000005498 at pt 68 Maximum DWI gradient std dev = 0.016252984 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80748 # 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 3.057626 0.268393 -0.571605 2 6 0 2.167127 1.196826 -0.120186 3 6 0 0.637548 -0.598766 0.651675 4 6 0 1.608713 -1.549752 0.148846 5 6 0 2.768922 -1.132457 -0.431488 6 1 0 3.993198 0.559073 -1.043570 7 1 0 2.366143 2.263591 -0.225718 8 1 0 1.382937 -2.609230 0.258659 9 1 0 3.503355 -1.847577 -0.803101 10 6 0 -0.627845 -1.025630 1.070963 11 1 0 -0.864440 -2.082614 1.102267 12 1 0 -1.180700 -0.484971 1.834122 13 6 0 -0.065617 1.744755 0.807190 14 1 0 -0.803186 1.592936 1.590847 15 1 0 0.045321 2.780514 0.499781 16 6 0 0.932489 0.801242 0.519045 17 16 0 -1.915211 -0.177208 -0.564017 18 8 0 -3.205301 -0.642133 -0.144926 19 8 0 -1.360086 1.207144 -0.486458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363363 0.000000 3 C 2.846956 2.481841 0.000000 4 C 2.433936 2.815652 1.449266 0.000000 5 C 1.437137 2.425825 2.449658 1.362720 0.000000 6 H 1.087447 2.143340 3.933807 3.399230 2.175953 7 H 2.139767 1.090290 3.457015 3.905840 3.426035 8 H 3.431419 3.904426 2.179916 1.088820 2.139653 9 H 2.174763 3.394153 3.448007 2.141161 1.090360 10 C 4.237360 3.764308 1.399726 2.475317 3.715749 11 H 4.869464 4.630283 2.158890 2.703598 4.056664 12 H 4.931377 4.225601 2.171901 3.428518 4.599102 13 C 3.719593 2.478991 2.451677 3.753742 4.224605 14 H 4.619143 3.450694 2.785913 4.215816 4.927226 15 H 4.066030 2.719280 3.434143 4.617202 4.857634 16 C 2.447377 1.445487 1.436873 2.474167 2.831111 17 S 4.992766 4.330177 2.858704 3.848388 4.782380 18 O 6.343135 5.678500 3.924786 4.907628 6.001156 19 O 4.517154 3.546194 2.923559 4.100958 4.746100 6 7 8 9 10 6 H 0.000000 7 H 2.494308 0.000000 8 H 4.306670 4.994568 0.000000 9 H 2.467739 4.304454 2.490707 0.000000 10 C 5.323210 4.632961 2.685306 4.610263 0.000000 11 H 5.931254 5.575816 2.457581 4.771090 1.083592 12 H 6.011685 4.937371 3.683313 5.545449 1.086450 13 C 4.615749 2.692499 4.621297 5.313704 2.839140 14 H 5.569050 3.714073 4.920575 6.009526 2.675428 15 H 4.785652 2.485915 5.558480 5.922392 3.907191 16 C 3.445047 2.179106 3.449932 3.920927 2.465100 17 S 5.973389 4.939832 4.179630 5.675222 2.247285 18 O 7.353152 6.284168 5.008421 6.847799 2.875541 19 O 5.421072 3.881862 4.758581 5.751925 2.819046 11 12 13 14 15 11 H 0.000000 12 H 1.785525 0.000000 13 C 3.920963 2.696234 0.000000 14 H 3.708387 2.125887 1.086819 0.000000 15 H 4.984042 3.734566 1.086096 1.822288 0.000000 16 C 3.447569 2.801667 1.403375 2.188174 2.169091 17 S 2.740655 2.526913 2.999191 3.002240 3.704520 18 O 3.018295 2.835550 4.057263 3.711954 4.764107 19 O 3.686763 2.877589 1.907407 2.184987 2.328805 16 17 18 19 16 C 0.000000 17 S 3.199966 0.000000 18 O 4.432325 1.433920 0.000000 19 O 2.536079 1.493522 2.634633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623039 0.7001750 0.5967566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5382237174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851479177908E-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=1.45D-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=9.00D-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=7.74D-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 0.000152683 -0.001612328 0.000547573 2 6 -0.002476618 -0.000269834 0.001653785 3 6 0.002305970 0.001481102 -0.003211856 4 6 -0.001323580 0.001101681 0.001650080 5 6 0.000994997 0.001631291 0.000043666 6 1 -0.000044074 0.000086118 0.000062671 7 1 -0.000150211 -0.000052987 0.000063688 8 1 -0.000040523 0.000075449 0.000046415 9 1 -0.000063281 -0.000006471 0.000008822 10 6 -0.010451029 0.004219219 -0.010950188 11 1 -0.000306842 0.000203635 -0.000582764 12 1 0.000614657 -0.000493125 0.000600997 13 6 -0.017339744 -0.004859592 -0.014061372 14 1 0.000707567 0.000194464 0.000706488 15 1 -0.001036780 -0.000400641 -0.001223130 16 6 0.001053218 -0.003860331 -0.003117830 17 16 0.010977087 -0.007585908 0.011610891 18 8 0.000103996 0.001616329 0.001367596 19 8 0.016322508 0.008531930 0.014784467 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339744 RMS 0.005483839 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 = 0.000003989 at pt 69 Maximum DWI gradient std dev = 0.008386280 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07669 # 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 3.057807 0.266600 -0.571019 2 6 0 2.164512 1.196535 -0.118341 3 6 0 0.640099 -0.597187 0.648174 4 6 0 1.607315 -1.548570 0.150639 5 6 0 2.770016 -1.130675 -0.431453 6 1 0 3.992548 0.560180 -1.042857 7 1 0 2.364298 2.262929 -0.224945 8 1 0 1.382437 -2.608266 0.259175 9 1 0 3.502538 -1.847755 -0.803087 10 6 0 -0.639077 -1.021097 1.059179 11 1 0 -0.868216 -2.080021 1.095057 12 1 0 -1.173218 -0.490784 1.843211 13 6 0 -0.084387 1.739491 0.791764 14 1 0 -0.795602 1.595302 1.601937 15 1 0 0.032450 2.775532 0.484513 16 6 0 0.933682 0.797060 0.515650 17 16 0 -1.910829 -0.180392 -0.559387 18 8 0 -3.205314 -0.640914 -0.143795 19 8 0 -1.346740 1.214422 -0.474433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366628 0.000000 3 C 2.842159 2.475645 0.000000 4 C 2.433014 2.813969 1.445052 0.000000 5 C 1.433416 2.424991 2.446783 1.365775 0.000000 6 H 1.087457 2.145086 3.929122 3.400087 2.174256 7 H 2.141507 1.090172 3.451879 3.904051 3.424004 8 H 3.429422 3.902649 2.178720 1.088717 2.141405 9 H 2.173048 3.395128 3.444363 2.142656 1.090368 10 C 4.240596 3.763583 1.408870 2.479909 3.722352 11 H 4.867864 4.626618 2.161832 2.702336 4.058106 12 H 4.929880 4.223172 2.174295 3.422730 4.597027 13 C 3.728266 2.486089 2.450625 3.752897 4.228680 14 H 4.619085 3.446831 2.788891 4.214760 4.927399 15 H 4.069604 2.720727 3.430927 4.614058 4.857131 16 C 2.444206 1.440996 1.430971 2.467588 2.825826 17 S 4.988715 4.324217 2.852920 3.841013 4.778045 18 O 6.342932 5.675553 3.926363 4.906315 6.002265 19 O 4.506410 3.529308 2.913709 4.092833 4.738038 6 7 8 9 10 6 H 0.000000 7 H 2.493900 0.000000 8 H 4.306624 4.992691 0.000000 9 H 2.468957 4.304365 2.490302 0.000000 10 C 5.326438 4.631853 2.691771 4.615666 0.000000 11 H 5.930293 5.572502 2.458289 4.770786 1.084026 12 H 6.009914 4.937026 3.677537 5.541387 1.086852 13 C 4.623636 2.702544 4.619330 5.317698 2.828433 14 H 5.567117 3.710552 4.921061 6.009392 2.676682 15 H 4.787800 2.490704 5.555045 5.922348 3.898151 16 C 3.441180 2.178054 3.444329 3.915755 2.464688 17 S 5.969259 4.935421 4.172555 5.669570 2.223486 18 O 7.352562 6.281677 5.008026 6.847365 2.859590 19 O 5.409171 3.864378 4.753896 5.744600 2.801838 11 12 13 14 15 11 H 0.000000 12 H 1.782817 0.000000 13 C 3.910888 2.695407 0.000000 14 H 3.710822 2.133673 1.087657 0.000000 15 H 4.975978 3.737448 1.086938 1.824075 0.000000 16 C 3.443856 2.803567 1.414524 2.192631 2.174291 17 S 2.726319 2.532368 2.974465 3.011335 3.688298 18 O 3.011280 2.846075 4.035069 3.722224 4.748683 19 O 3.680440 2.882588 1.863461 2.181774 2.293209 16 17 18 19 16 C 0.000000 17 S 3.194112 0.000000 18 O 4.431018 1.435441 0.000000 19 O 2.520868 1.506957 2.646864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731665 0.7021330 0.5976726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7853430590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= -0.000057 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120149103970E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=5.88D-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 0.000270336 -0.002358621 0.000735684 2 6 -0.003290237 -0.000306324 0.002434971 3 6 0.003209994 0.001656550 -0.004482463 4 6 -0.001829094 0.001481681 0.002332294 5 6 0.001482010 0.002269550 0.000006217 6 1 -0.000068651 0.000119116 0.000061423 7 1 -0.000195942 -0.000071542 0.000078940 8 1 -0.000052045 0.000097587 0.000047581 9 1 -0.000094789 -0.000016759 -0.000003401 10 6 -0.014185748 0.005779463 -0.014605474 11 1 -0.000398465 0.000268750 -0.000759287 12 1 0.000866947 -0.000682112 0.000867757 13 6 -0.024028440 -0.006759982 -0.019447771 14 1 0.000990402 0.000324903 0.000979621 15 1 -0.001308153 -0.000512496 -0.001524959 16 6 0.001580536 -0.004975510 -0.004375139 17 16 0.014523072 -0.011167575 0.015407733 18 8 -0.000089963 0.001982668 0.001930083 19 8 0.022618229 0.012870653 0.020316189 ------------------------------------------------------------------- Cartesian Forces: Max 0.024028440 RMS 0.007551029 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 = 0.000001679 at pt 25 Maximum DWI gradient std dev = 0.005518676 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34591 # 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 3.058037 0.264698 -0.570436 2 6 0 2.161954 1.196321 -0.116371 3 6 0 0.642656 -0.595955 0.644596 4 6 0 1.605879 -1.547427 0.152492 5 6 0 2.771212 -1.128875 -0.431454 6 1 0 3.991842 0.561295 -1.042348 7 1 0 2.362547 2.262305 -0.224249 8 1 0 1.382000 -2.607397 0.259557 9 1 0 3.501660 -1.847981 -0.803186 10 6 0 -0.650179 -1.016609 1.047777 11 1 0 -0.871905 -2.077536 1.088058 12 1 0 -1.165422 -0.496825 1.852043 13 6 0 -0.103322 1.734178 0.776304 14 1 0 -0.787303 1.598352 1.612281 15 1 0 0.020628 2.770915 0.470729 16 6 0 0.934966 0.793180 0.512149 17 16 0 -1.906584 -0.183783 -0.554888 18 8 0 -3.205419 -0.639785 -0.142638 19 8 0 -1.333337 1.222308 -0.462416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370059 0.000000 3 C 2.837444 2.469734 0.000000 4 C 2.432115 2.812412 1.440577 0.000000 5 C 1.429556 2.424254 2.443898 1.369007 0.000000 6 H 1.087503 2.146901 3.924545 3.401054 2.172511 7 H 2.143358 1.090045 3.447110 3.902377 3.421994 8 H 3.427378 3.901015 2.177334 1.088632 2.143230 9 H 2.171264 3.396219 3.440573 2.144211 1.090345 10 C 4.243963 3.763029 1.418072 2.484572 3.729161 11 H 4.866324 4.623104 2.164633 2.701058 4.059702 12 H 4.928075 4.220524 2.176443 3.416482 4.594663 13 C 3.737281 2.493518 2.450173 3.752258 4.233048 14 H 4.618390 3.442090 2.792164 4.213577 4.927235 15 H 4.073205 2.722004 3.428259 4.611114 4.856749 16 C 2.441047 1.436335 1.425721 2.461284 2.820723 17 S 4.984861 4.318563 2.847327 3.833707 4.773910 18 O 6.342869 5.672801 3.928021 4.905049 6.003561 19 O 4.495871 3.512475 2.904497 4.085160 4.730364 6 7 8 9 10 6 H 0.000000 7 H 2.493456 0.000000 8 H 4.306604 4.990946 0.000000 9 H 2.470240 4.304323 2.489798 0.000000 10 C 5.329799 4.630966 2.698452 4.621148 0.000000 11 H 5.929426 5.569385 2.459117 4.770490 1.084597 12 H 6.007869 4.936634 3.671496 5.536923 1.087426 13 C 4.631794 2.713030 4.617627 5.321893 2.817726 14 H 5.564420 3.706108 4.921795 6.008902 2.678711 15 H 4.789819 2.495248 5.551952 5.922385 3.889513 16 C 3.437255 2.176833 3.439122 3.910723 2.464735 17 S 5.965249 4.931344 4.165574 5.663949 2.200156 18 O 7.352050 6.279414 5.007761 6.846969 2.844000 19 O 5.397295 3.846801 4.749836 5.737595 2.785702 11 12 13 14 15 11 H 0.000000 12 H 1.780020 0.000000 13 C 3.900907 2.694929 0.000000 14 H 3.714043 2.142481 1.088640 0.000000 15 H 4.968419 3.740704 1.087917 1.825047 0.000000 16 C 3.440561 2.805540 1.425937 2.196544 2.179259 17 S 2.712219 2.537840 2.949984 3.020831 3.673729 18 O 3.004502 2.856708 4.012875 3.733134 4.734605 19 O 3.675032 2.887963 1.819169 2.178056 2.258798 16 17 18 19 16 C 0.000000 17 S 3.188641 0.000000 18 O 4.430003 1.436962 0.000000 19 O 2.505819 1.521268 2.659763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835048 0.7040228 0.5985155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0230369053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165877339283E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=9.88D-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 0.000383231 -0.003020699 0.000946303 2 6 -0.003966180 -0.000282674 0.003183924 3 6 0.003786739 0.001475366 -0.005697413 4 6 -0.002265586 0.001761114 0.002961668 5 6 0.001953212 0.002806233 -0.000000983 6 1 -0.000095039 0.000151496 0.000056127 7 1 -0.000233555 -0.000083814 0.000091116 8 1 -0.000054531 0.000109975 0.000045137 9 1 -0.000124041 -0.000029130 -0.000015799 10 6 -0.017411720 0.007163177 -0.017827542 11 1 -0.000503387 0.000327897 -0.000947882 12 1 0.001083210 -0.000852134 0.001050213 13 6 -0.030108626 -0.008632951 -0.024475505 14 1 0.001255934 0.000468225 0.001143602 15 1 -0.001517803 -0.000600835 -0.001741927 16 6 0.001886836 -0.005605413 -0.005632476 17 16 0.017849660 -0.014732060 0.018929710 18 8 -0.000263262 0.002376736 0.002470753 19 8 0.028344907 0.017199492 0.025460973 ------------------------------------------------------------------- Cartesian Forces: Max 0.030108626 RMS 0.009458518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004938 at pt 27 Maximum DWI gradient std dev = 0.004460996 at pt 25 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61515 # 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 3.058288 0.262777 -0.569822 2 6 0 2.159480 1.196176 -0.114324 3 6 0 0.644990 -0.595139 0.640948 4 6 0 1.604455 -1.546353 0.154369 5 6 0 2.772465 -1.127111 -0.431445 6 1 0 3.991085 0.562438 -1.041965 7 1 0 2.360867 2.261733 -0.223591 8 1 0 1.381657 -2.606637 0.259856 9 1 0 3.500747 -1.848249 -0.803339 10 6 0 -0.661070 -1.012154 1.036600 11 1 0 -0.875761 -2.075094 1.080877 12 1 0 -1.157630 -0.502931 1.860180 13 6 0 -0.122287 1.728712 0.760739 14 1 0 -0.778611 1.601901 1.621449 15 1 0 0.009590 2.766542 0.458097 16 6 0 0.936122 0.789750 0.508525 17 16 0 -1.902361 -0.187346 -0.550419 18 8 0 -3.205561 -0.638658 -0.141454 19 8 0 -1.319928 1.230657 -0.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373524 0.000000 3 C 2.833018 2.464330 0.000000 4 C 2.431262 2.810999 1.436015 0.000000 5 C 1.425704 2.423630 2.441142 1.372294 0.000000 6 H 1.087578 2.148703 3.920272 3.402090 2.170793 7 H 2.145250 1.089912 3.442874 3.900837 3.420070 8 H 3.425346 3.899540 2.175784 1.088563 2.145051 9 H 2.169500 3.397391 3.436800 2.145756 1.090293 10 C 4.247312 3.762559 1.426967 2.489238 3.735979 11 H 4.864893 4.619783 2.167138 2.699899 4.061446 12 H 4.925970 4.217683 2.178180 3.409932 4.592036 13 C 3.746386 2.501157 2.450173 3.751716 4.237525 14 H 4.617002 3.436553 2.795534 4.212224 4.926664 15 H 4.076765 2.723186 3.426086 4.608352 4.856470 16 C 2.438057 1.431687 1.421341 2.455498 2.816036 17 S 4.981067 4.313104 2.841593 3.826406 4.769834 18 O 6.342862 5.670187 3.929478 4.903843 6.004955 19 O 4.485515 3.495765 2.895747 4.077925 4.723040 6 7 8 9 10 6 H 0.000000 7 H 2.492981 0.000000 8 H 4.306610 4.989349 0.000000 9 H 2.471595 4.304345 2.489193 0.000000 10 C 5.333134 4.630175 2.705262 4.626570 0.000000 11 H 5.928678 5.566459 2.460193 4.770278 1.085308 12 H 6.005558 4.936122 3.665323 5.532151 1.088193 13 C 4.640018 2.723797 4.616058 5.326102 2.806908 14 H 5.560959 3.700794 4.922651 6.007998 2.681259 15 H 4.791719 2.499607 5.549137 5.922474 3.881107 16 C 3.433438 2.175460 3.434499 3.906063 2.465105 17 S 5.961250 4.927466 4.158641 5.658281 2.177094 18 O 7.351549 6.277272 5.007651 6.846589 2.828736 19 O 5.385480 3.829202 4.746343 5.730897 2.770431 11 12 13 14 15 11 H 0.000000 12 H 1.777205 0.000000 13 C 3.890907 2.694614 0.000000 14 H 3.717788 2.151969 1.089800 0.000000 15 H 4.961163 3.744021 1.089070 1.825113 0.000000 16 C 3.437708 2.807453 1.437181 2.199658 2.183738 17 S 2.697893 2.542677 2.925590 3.030055 3.660343 18 O 2.997568 2.866877 3.990611 3.744065 4.721445 19 O 3.670137 2.893127 1.774576 2.173284 2.225269 16 17 18 19 16 C 0.000000 17 S 3.183247 0.000000 18 O 4.429036 1.438494 0.000000 19 O 2.490700 1.536222 2.673081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934960 0.7058859 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 339.2587799008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220670548560E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=9.53D-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=8.85D-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 0.000461357 -0.003449133 0.001181113 2 6 -0.004398172 -0.000211490 0.003778676 3 6 0.003812469 0.000965439 -0.006716699 4 6 -0.002539209 0.001881470 0.003433693 5 6 0.002317280 0.003131949 0.000057034 6 1 -0.000119297 0.000180000 0.000052056 7 1 -0.000258779 -0.000087510 0.000102631 8 1 -0.000045436 0.000110053 0.000043284 9 1 -0.000145661 -0.000041486 -0.000023569 10 6 -0.019683148 0.008216391 -0.020335829 11 1 -0.000621295 0.000377783 -0.001143159 12 1 0.001218409 -0.000973606 0.001101738 13 6 -0.034670073 -0.010292667 -0.028510832 14 1 0.001450661 0.000593734 0.001152362 15 1 -0.001646150 -0.000658356 -0.001859530 16 6 0.001772393 -0.005620381 -0.006750288 17 16 0.020771581 -0.017784643 0.021942061 18 8 -0.000336720 0.002831956 0.002928178 19 8 0.032659789 0.020830496 0.029567081 ------------------------------------------------------------------- Cartesian Forces: Max 0.034670073 RMS 0.010963296 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 = 0.000006884 at pt 28 Maximum DWI gradient std dev = 0.003721507 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88439 # 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 3.058541 0.260907 -0.569143 2 6 0 2.157106 1.196093 -0.112233 3 6 0 0.646939 -0.594745 0.637213 4 6 0 1.603083 -1.545371 0.156247 5 6 0 2.773742 -1.125425 -0.431388 6 1 0 3.990281 0.563622 -1.041638 7 1 0 2.359244 2.261222 -0.222924 8 1 0 1.381440 -2.605998 0.260125 9 1 0 3.499823 -1.848554 -0.803499 10 6 0 -0.671726 -1.007713 1.025492 11 1 0 -0.879974 -2.072642 1.073231 12 1 0 -1.150086 -0.508997 1.867322 13 6 0 -0.141157 1.723040 0.745039 14 1 0 -0.769807 1.605784 1.629157 15 1 0 -0.000820 2.762348 0.446379 16 6 0 0.936977 0.786829 0.504749 17 16 0 -1.898054 -0.191063 -0.545885 18 8 0 -3.205689 -0.637455 -0.140236 19 8 0 -1.306584 1.239350 -0.438190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376926 0.000000 3 C 2.829003 2.459548 0.000000 4 C 2.430471 2.809741 1.431513 0.000000 5 C 1.421972 2.423127 2.438610 1.375540 0.000000 6 H 1.087671 2.150429 3.916413 3.403159 2.169159 7 H 2.147124 1.089776 3.439240 3.899449 3.418280 8 H 3.423376 3.898232 2.174127 1.088507 2.146810 9 H 2.167828 3.398619 3.433167 2.147243 1.090219 10 C 4.250547 3.762110 1.435332 2.493876 3.742673 11 H 4.863614 4.616688 2.169275 2.698972 4.063340 12 H 4.923582 4.214676 2.179408 3.403203 4.589169 13 C 3.755392 2.508904 2.450479 3.751207 4.241976 14 H 4.614918 3.430322 2.798830 4.210683 4.925656 15 H 4.080218 2.724306 3.424337 4.605771 4.856279 16 C 2.435338 1.427192 1.417891 2.450369 2.811898 17 S 4.977213 4.307734 2.835431 3.819045 4.765692 18 O 6.342838 5.667649 3.930520 4.902704 6.006369 19 O 4.475357 3.479263 2.887326 4.071141 4.716065 6 7 8 9 10 6 H 0.000000 7 H 2.492472 0.000000 8 H 4.306638 4.987913 0.000000 9 H 2.473025 4.304445 2.488487 0.000000 10 C 5.336331 4.629391 2.712156 4.631851 0.000000 11 H 5.928064 5.563716 2.461625 4.770215 1.086149 12 H 6.002994 4.935448 3.659115 5.527147 1.089140 13 C 4.648144 2.734703 4.614543 5.330196 2.795920 14 H 5.556769 3.694695 4.923537 6.006664 2.684101 15 H 4.793483 2.503797 5.546573 5.922594 3.872834 16 C 3.429839 2.173980 3.430549 3.901914 2.465660 17 S 5.957164 4.923677 4.151704 5.652497 2.154072 18 O 7.350993 6.275161 5.007714 6.846208 2.813713 19 O 5.373783 3.811675 4.743398 5.724522 2.755849 11 12 13 14 15 11 H 0.000000 12 H 1.774409 0.000000 13 C 3.880820 2.694336 0.000000 14 H 3.721829 2.161859 1.091153 0.000000 15 H 4.954088 3.747211 1.090438 1.824266 0.000000 16 C 3.435267 2.809200 1.447965 2.201839 2.187589 17 S 2.682977 2.546392 2.901200 3.038488 3.647838 18 O 2.990186 2.876160 3.968249 3.754516 4.708924 19 O 3.665472 2.897688 1.729800 2.167101 2.192489 16 17 18 19 16 C 0.000000 17 S 3.177657 0.000000 18 O 4.427897 1.440044 0.000000 19 O 2.475374 1.551617 2.686591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032944 0.7077563 0.6000743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4984361707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= -0.000019 -0.000034 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281838540721E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-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 0.000489980 -0.003584285 0.001436911 2 6 -0.004564131 -0.000114173 0.004157962 3 6 0.003277304 0.000277421 -0.007491650 4 6 -0.002619145 0.001830515 0.003699931 5 6 0.002527214 0.003214125 0.000194610 6 1 -0.000138304 0.000202331 0.000053558 7 1 -0.000270327 -0.000083115 0.000116247 8 1 -0.000025423 0.000098507 0.000045838 9 1 -0.000156391 -0.000051650 -0.000023426 10 6 -0.020873901 0.008869155 -0.022043074 11 1 -0.000744180 0.000414739 -0.001331040 12 1 0.001255604 -0.001035498 0.001023149 13 6 -0.037204874 -0.011535368 -0.031123040 14 1 0.001545117 0.000680110 0.001015798 15 1 -0.001682910 -0.000679769 -0.001878129 16 6 0.001209613 -0.005128714 -0.007651600 17 16 0.023190532 -0.020063959 0.024334024 18 8 -0.000265834 0.003360150 0.003273327 19 8 0.035050057 0.023329477 0.032190605 ------------------------------------------------------------------- Cartesian Forces: Max 0.037204874 RMS 0.011931140 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 = 0.000007633 at pt 19 Maximum DWI gradient std dev = 0.003120250 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15363 # 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 3.058782 0.259137 -0.568367 2 6 0 2.154831 1.196065 -0.110116 3 6 0 0.648399 -0.594736 0.633342 4 6 0 1.601786 -1.544501 0.158110 5 6 0 2.775018 -1.123841 -0.431245 6 1 0 3.989432 0.564859 -1.041298 7 1 0 2.357669 2.260779 -0.222197 8 1 0 1.381374 -2.605489 0.260417 9 1 0 3.498914 -1.848887 -0.803620 10 6 0 -0.682178 -1.003269 1.014290 11 1 0 -0.884690 -2.070144 1.064910 12 1 0 -1.142961 -0.514971 1.873286 13 6 0 -0.159802 1.717167 0.729233 14 1 0 -0.761115 1.609869 1.635263 15 1 0 -0.010652 2.758326 0.435428 16 6 0 0.937412 0.784401 0.500776 17 16 0 -1.893562 -0.194939 -0.541195 18 8 0 -3.205754 -0.636102 -0.138972 19 8 0 -1.293412 1.248297 -0.425982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380202 0.000000 3 C 2.825447 2.455409 0.000000 4 C 2.429757 2.808648 1.427181 0.000000 5 C 1.418433 2.422750 2.436351 1.378684 0.000000 6 H 1.087769 2.152042 3.913002 3.404238 2.167643 7 H 2.148945 1.089643 3.436207 3.898223 3.416655 8 H 3.421500 3.897094 2.172430 1.088459 2.148470 9 H 2.166293 3.399889 3.429751 2.148644 1.090129 10 C 4.253617 3.761646 1.443072 2.498493 3.749176 11 H 4.862521 4.613837 2.171046 2.698360 4.065395 12 H 4.920930 4.211526 2.180090 3.396379 4.586081 13 C 3.764160 2.516660 2.450975 3.750713 4.246317 14 H 4.612166 3.423496 2.801939 4.208958 4.924212 15 H 4.083500 2.725361 3.422944 4.603388 4.856161 16 C 2.432937 1.422942 1.415316 2.445934 2.808353 17 S 4.973192 4.302349 2.828593 3.811536 4.761365 18 O 6.342732 5.665116 3.930989 4.901621 6.007741 19 O 4.465457 3.463073 2.879161 4.064856 4.709479 6 7 8 9 10 6 H 0.000000 7 H 2.491931 0.000000 8 H 4.306686 4.986645 0.000000 9 H 2.474525 4.304631 2.487689 0.000000 10 C 5.339328 4.628561 2.719133 4.636960 0.000000 11 H 5.927598 5.561153 2.463504 4.770361 1.087104 12 H 6.000191 4.934596 3.652927 5.521970 1.090242 13 C 4.656043 2.745613 4.613065 5.334096 2.784764 14 H 5.551912 3.687907 4.924399 6.004914 2.687067 15 H 4.795069 2.507781 5.544265 5.922728 3.864664 16 C 3.426517 2.172444 3.427277 3.898326 2.466279 17 S 5.952901 4.919886 4.144700 5.646522 2.130817 18 O 7.350320 6.272999 5.007968 6.845815 2.798796 19 O 5.362289 3.794343 4.741022 5.718527 2.741814 11 12 13 14 15 11 H 0.000000 12 H 1.771648 0.000000 13 C 3.870642 2.694049 0.000000 14 H 3.725999 2.171959 1.092695 0.000000 15 H 4.947152 3.750205 1.092053 1.822568 0.000000 16 C 3.433180 2.810711 1.458123 2.203055 2.190771 17 S 2.667168 2.548635 2.876815 3.045774 3.636059 18 O 2.982138 2.884263 3.945818 3.764114 4.696888 19 O 3.660855 2.901445 1.685062 2.159354 2.160484 16 17 18 19 16 C 0.000000 17 S 3.171628 0.000000 18 O 4.426390 1.441615 0.000000 19 O 2.459808 1.567286 2.700072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130251 0.7096624 0.6008266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7462077913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346237453709E-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=8.62D-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 0.000468088 -0.003443259 0.001706915 2 6 -0.004502577 -0.000011318 0.004314730 3 6 0.002313815 -0.000418935 -0.008043102 4 6 -0.002528077 0.001631273 0.003760887 5 6 0.002577822 0.003079771 0.000408596 6 1 -0.000150123 0.000217214 0.000063325 7 1 -0.000269074 -0.000072703 0.000134141 8 1 0.000002652 0.000078042 0.000055332 9 1 -0.000155086 -0.000057818 -0.000013605 10 6 -0.021078623 0.009110928 -0.022979890 11 1 -0.000859547 0.000435383 -0.001494850 12 1 0.001201254 -0.001042136 0.000844562 13 6 -0.037535793 -0.012157917 -0.032054703 14 1 0.001535507 0.000718730 0.000780348 15 1 -0.001625636 -0.000660730 -0.001806124 16 6 0.000306851 -0.004349366 -0.008315785 17 16 0.025058022 -0.021519786 0.026061610 18 8 -0.000042888 0.003953745 0.003506986 19 8 0.035283412 0.024508884 0.033070627 ------------------------------------------------------------------- Cartesian Forces: Max 0.037535793 RMS 0.012315485 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 = 0.000007773 at pt 29 Maximum DWI gradient std dev = 0.002780574 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42287 # 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 3.059000 0.257497 -0.567455 2 6 0 2.152635 1.196084 -0.107975 3 6 0 0.649299 -0.595060 0.629247 4 6 0 1.600568 -1.543759 0.159956 5 6 0 2.776282 -1.122370 -0.430980 6 1 0 3.988542 0.566163 -1.040875 7 1 0 2.356130 2.260406 -0.221347 8 1 0 1.381487 -2.605119 0.260789 9 1 0 3.498045 -1.849239 -0.803650 10 6 0 -0.692515 -0.998801 1.002804 11 1 0 -0.890035 -2.067579 1.055721 12 1 0 -1.136371 -0.520861 1.877960 13 6 0 -0.178067 1.711165 0.713407 14 1 0 -0.752691 1.614061 1.639749 15 1 0 -0.019878 2.754515 0.425156 16 6 0 0.937338 0.782404 0.496534 17 16 0 -1.888777 -0.199014 -0.536246 18 8 0 -3.205710 -0.634519 -0.137639 19 8 0 -1.280561 1.257431 -0.413788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383317 0.000000 3 C 2.822341 2.451880 0.000000 4 C 2.429130 2.807723 1.423087 0.000000 5 C 1.415128 2.422499 2.434377 1.381694 0.000000 6 H 1.087865 2.153523 3.910025 3.405317 2.166261 7 H 2.150688 1.089515 3.433725 3.897170 3.415208 8 H 3.419738 3.896127 2.170759 1.088416 2.150011 9 H 2.164922 3.401190 3.426589 2.149947 1.090029 10 C 4.256508 3.761147 1.450178 2.503119 3.755471 11 H 4.861641 4.611239 2.172496 2.698127 4.067626 12 H 4.918032 4.208254 2.180231 3.389498 4.582780 13 C 3.772580 2.524312 2.451590 3.750251 4.250497 14 H 4.608796 3.416162 2.804801 4.207070 4.922360 15 H 4.086547 2.726307 3.421858 4.601233 4.856102 16 C 2.430853 1.418981 1.413502 2.442170 2.805381 17 S 4.968890 4.296827 2.820826 3.803757 4.756726 18 O 6.342478 5.662495 3.930747 4.900571 6.009017 19 O 4.455925 3.447335 2.871238 4.059157 4.703374 6 7 8 9 10 6 H 0.000000 7 H 2.491356 0.000000 8 H 4.306750 4.985551 0.000000 9 H 2.476092 4.304908 2.486806 0.000000 10 C 5.342100 4.627657 2.726229 4.641909 0.000000 11 H 5.927295 5.558772 2.465903 4.770763 1.088164 12 H 5.997163 4.933569 3.646777 5.516651 1.091482 13 C 4.663601 2.756372 4.611657 5.337766 2.773503 14 H 5.546452 3.680518 4.925213 6.002783 2.690049 15 H 4.796413 2.511479 5.542249 5.922863 3.856618 16 C 3.423483 2.170901 3.424640 3.895285 2.466865 17 S 5.948364 4.916009 4.137539 5.640266 2.106983 18 O 7.349473 6.270699 5.008432 6.845397 2.783786 19 O 5.351125 3.777369 4.739288 5.713009 2.728207 11 12 13 14 15 11 H 0.000000 12 H 1.768925 0.000000 13 C 3.860438 2.693783 0.000000 14 H 3.730204 2.182166 1.094408 0.000000 15 H 4.940382 3.753037 1.093935 1.820134 0.000000 16 C 3.431383 2.811958 1.467570 2.203359 2.193304 17 S 2.650166 2.549136 2.852533 3.051702 3.624971 18 O 2.973234 2.890973 3.923408 3.772601 4.685277 19 O 3.656181 2.904347 1.640712 2.150080 2.129415 16 17 18 19 16 C 0.000000 17 S 3.164924 0.000000 18 O 4.424331 1.443214 0.000000 19 O 2.444057 1.583085 2.713288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227907 0.7116305 0.6015794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0049672529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410633015637E-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=1.65D-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=2.17D-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 0.000401837 -0.003081042 0.001982712 2 6 -0.004271365 0.000080255 0.004268588 3 6 0.001095443 -0.000999214 -0.008419437 4 6 -0.002312867 0.001322772 0.003640627 5 6 0.002485901 0.002781585 0.000687920 6 1 -0.000153694 0.000224026 0.000082790 7 1 -0.000256740 -0.000058647 0.000157752 8 1 0.000034993 0.000051961 0.000073081 9 1 -0.000141802 -0.000058747 0.000006916 10 6 -0.020467257 0.008957526 -0.023210018 11 1 -0.000953937 0.000436459 -0.001619426 12 1 0.001073846 -0.001005612 0.000604568 13 6 -0.035659664 -0.011979287 -0.031152340 14 1 0.001435435 0.000710563 0.000504684 15 1 -0.001477709 -0.000598790 -0.001654486 16 6 -0.000770388 -0.003494048 -0.008748051 17 16 0.026336158 -0.022217566 0.027087580 18 8 0.000315196 0.004594761 0.003647956 19 8 0.033286612 0.024333044 0.032058583 ------------------------------------------------------------------- Cartesian Forces: Max 0.035659664 RMS 0.012116777 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= -0.0011109941 Current lowest Hessian eigenvalue = 0.0002116771 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007734 at pt 29 Maximum DWI gradient std dev = 0.002569766 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69210 # 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 3.059183 0.256009 -0.566353 2 6 0 2.150485 1.196147 -0.105798 3 6 0 0.649568 -0.595668 0.624784 4 6 0 1.599425 -1.543160 0.161792 5 6 0 2.777530 -1.121013 -0.430540 6 1 0 3.987616 0.567550 -1.040279 7 1 0 2.354616 2.260104 -0.220284 8 1 0 1.381807 -2.604901 0.261319 9 1 0 3.497249 -1.849595 -0.803516 10 6 0 -0.702879 -0.994280 0.990781 11 1 0 -0.896143 -2.064939 1.045435 12 1 0 -1.130398 -0.526736 1.881266 13 6 0 -0.195739 1.705175 0.697730 14 1 0 -0.744627 1.618303 1.642694 15 1 0 -0.028400 2.751003 0.415531 16 6 0 0.936682 0.780752 0.491912 17 16 0 -1.883557 -0.203368 -0.530917 18 8 0 -3.205503 -0.632597 -0.136197 19 8 0 -1.268261 1.266709 -0.401739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386255 0.000000 3 C 2.819646 2.448897 0.000000 4 C 2.428601 2.806968 1.419271 0.000000 5 C 1.412078 2.422369 2.432677 1.384557 0.000000 6 H 1.087957 2.154864 3.907437 3.406395 2.165025 7 H 2.152342 1.089396 3.431729 3.896295 3.413944 8 H 3.418105 3.895331 2.169170 1.088374 2.151427 9 H 2.163727 3.402517 3.423690 2.151152 1.089926 10 C 4.259225 3.760603 1.456694 2.507807 3.761577 11 H 4.860995 4.608900 2.173690 2.698321 4.070058 12 H 4.914888 4.204871 2.179858 3.382550 4.579248 13 C 3.780543 2.531706 2.452294 3.749870 4.254487 14 H 4.604857 3.408389 2.807417 4.205056 4.920136 15 H 4.089286 2.727069 3.421058 4.599352 4.856088 16 C 2.429052 1.415319 1.412311 2.439011 2.802918 17 S 4.964168 4.291020 2.811808 3.795530 4.751619 18 O 6.341999 5.659667 3.929635 4.899515 6.010147 19 O 4.446952 3.432256 2.863610 4.054202 4.697922 6 7 8 9 10 6 H 0.000000 7 H 2.490746 0.000000 8 H 4.306836 4.984634 0.000000 9 H 2.477722 4.305275 2.485851 0.000000 10 C 5.344647 4.626659 2.733520 4.646734 0.000000 11 H 5.927166 5.556571 2.468897 4.771466 1.089334 12 H 5.993909 4.932374 3.640628 5.511182 1.092856 13 C 4.670688 2.766769 4.610408 5.341188 2.762269 14 H 5.540446 3.672589 4.925989 6.000314 2.693014 15 H 4.797420 2.514759 5.540594 5.922987 3.848764 16 C 3.420711 2.169388 3.422566 3.892732 2.467340 17 S 5.943436 4.911955 4.130085 5.633600 2.082092 18 O 7.348379 6.268151 5.009133 6.844946 2.768397 19 O 5.340486 3.760984 4.738340 5.708139 2.714929 11 12 13 14 15 11 H 0.000000 12 H 1.766227 0.000000 13 C 3.850354 2.693654 0.000000 14 H 3.734427 2.192470 1.096258 0.000000 15 H 4.933869 3.755842 1.096082 1.817119 0.000000 16 C 3.429810 2.812943 1.476244 2.202860 2.195246 17 S 2.631601 2.547635 2.828575 3.056179 3.614648 18 O 2.963276 2.896105 3.901191 3.779803 4.674092 19 O 3.651392 2.906469 1.597306 2.139514 2.099599 16 17 18 19 16 C 0.000000 17 S 3.157280 0.000000 18 O 4.421512 1.444847 0.000000 19 O 2.428279 1.598875 2.725946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326782 0.7136904 0.6023449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2764963355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471880166646E-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 0.000300519 -0.002561597 0.002254437 2 6 -0.003920466 0.000147266 0.004043705 3 6 -0.000221074 -0.001398713 -0.008667317 4 6 -0.002024272 0.000946252 0.003366760 5 6 0.002274911 0.002374326 0.001020194 6 1 -0.000148159 0.000222321 0.000112740 7 1 -0.000234975 -0.000042981 0.000187890 8 1 0.000067626 0.000023440 0.000099430 9 1 -0.000117004 -0.000053677 0.000039253 10 6 -0.019190692 0.008425561 -0.022775261 11 1 -0.001014060 0.000414738 -0.001691793 12 1 0.000895249 -0.000940062 0.000339215 13 6 -0.031662357 -0.010865353 -0.028341033 14 1 0.001267243 0.000662139 0.000244249 15 1 -0.001247206 -0.000493982 -0.001434670 16 6 -0.001853804 -0.002713027 -0.008953296 17 16 0.026969823 -0.022255584 0.027341618 18 8 0.000777709 0.005260816 0.003723369 19 8 0.029080990 0.022848118 0.029090509 ------------------------------------------------------------------- Cartesian Forces: Max 0.031662357 RMS 0.011363167 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002594422 at pt 36 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.96130 # 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 3.059321 0.254693 -0.564976 2 6 0 2.148333 1.196244 -0.103564 3 6 0 0.649100 -0.596522 0.619721 4 6 0 1.598335 -1.542724 0.163628 5 6 0 2.778762 -1.119765 -0.429846 6 1 0 3.986663 0.569047 -1.039372 7 1 0 2.353114 2.259877 -0.218874 8 1 0 1.382376 -2.604856 0.262117 9 1 0 3.496574 -1.849930 -0.803096 10 6 0 -0.713465 -0.989679 0.977886 11 1 0 -0.903176 -2.062239 1.033733 12 1 0 -1.125112 -0.532743 1.883099 13 6 0 -0.212468 1.699451 0.682501 14 1 0 -0.736952 1.622577 1.644273 15 1 0 -0.036021 2.747942 0.406582 16 6 0 0.935351 0.779342 0.486735 17 16 0 -1.877704 -0.208142 -0.525042 18 8 0 -3.205056 -0.630174 -0.134572 19 8 0 -1.256892 1.276092 -0.390068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388999 0.000000 3 C 2.817310 2.446396 0.000000 4 C 2.428179 2.806392 1.415756 0.000000 5 C 1.409293 2.422354 2.431221 1.387269 0.000000 6 H 1.088041 2.156054 3.905185 3.407476 2.163939 7 H 2.153898 1.089287 3.430149 3.895610 3.412867 8 H 3.416613 3.894711 2.167712 1.088330 2.152720 9 H 2.162714 3.403862 3.421045 2.152264 1.089821 10 C 4.261784 3.760012 1.462682 2.512627 3.767531 11 H 4.860599 4.606828 2.174693 2.698988 4.072713 12 H 4.911477 4.201389 2.178996 3.375472 4.575429 13 C 3.787893 2.538602 2.453107 3.749659 4.258257 14 H 4.600389 3.400230 2.809849 4.202977 4.917587 15 H 4.091620 2.727530 3.420564 4.597822 4.856107 16 C 2.427467 1.411944 1.411605 2.436378 2.800873 17 S 4.958833 4.284731 2.801082 3.786585 4.745819 18 O 6.341187 5.656460 3.927417 4.898391 6.011070 19 O 4.438867 3.418190 2.856425 4.050263 4.693423 6 7 8 9 10 6 H 0.000000 7 H 2.490101 0.000000 8 H 4.306953 4.983905 0.000000 9 H 2.479408 4.305732 2.484839 0.000000 10 C 5.346977 4.625555 2.741107 4.651490 0.000000 11 H 5.927221 5.554560 2.472563 4.772506 1.090639 12 H 5.990411 4.931032 3.634382 5.505507 1.094375 13 C 4.677111 2.776467 4.609480 5.344353 2.751304 14 H 5.533933 3.664147 4.926773 5.997555 2.696017 15 H 4.797953 2.517413 5.539419 5.923089 3.841241 16 C 3.418147 2.167930 3.420976 3.890578 2.467643 17 S 5.937959 4.907614 4.122132 5.626335 2.055492 18 O 7.346946 6.265202 5.010115 6.844456 2.752241 19 O 5.330701 3.745568 4.738442 5.704213 2.701913 11 12 13 14 15 11 H 0.000000 12 H 1.763530 0.000000 13 C 3.840671 2.693890 0.000000 14 H 3.738752 2.202978 1.098179 0.000000 15 H 4.927790 3.758871 1.098452 1.813733 0.000000 16 C 3.428407 2.813700 1.484054 2.201713 2.196674 17 S 2.610970 2.543798 2.805367 3.059212 3.605294 18 O 2.952016 2.899423 3.879477 3.785594 4.663400 19 O 3.646476 2.908013 1.555783 2.128130 2.071598 16 17 18 19 16 C 0.000000 17 S 3.148348 0.000000 18 O 4.417661 1.446528 0.000000 19 O 2.412773 1.614489 2.737604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427550 0.7158797 0.6031346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5612146651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527085458004E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176540 -0.001947402 0.002509027 2 6 -0.003481867 0.000179709 0.003658013 3 6 -0.001505892 -0.001599202 -0.008816503 4 6 -0.001709103 0.000539901 0.002959677 5 6 0.001968013 0.001906015 0.001393915 6 1 -0.000132276 0.000211367 0.000153741 7 1 -0.000204812 -0.000027311 0.000224567 8 1 0.000096545 -0.000004682 0.000133711 9 1 -0.000081010 -0.000042373 0.000085246 10 6 -0.017340255 0.007514816 -0.021662312 11 1 -0.001026022 0.000366278 -0.001699330 12 1 0.000687505 -0.000859169 0.000079409 13 6 -0.025754556 -0.008771938 -0.023684981 14 1 0.001056436 0.000583016 0.000043683 15 1 -0.000948486 -0.000351601 -0.001159356 16 6 -0.002794767 -0.002087666 -0.008920413 17 16 0.026863499 -0.021710030 0.026691382 18 8 0.001304860 0.005925707 0.003763674 19 8 0.022825649 0.020174565 0.024246849 ------------------------------------------------------------------- Cartesian Forces: Max 0.026863499 RMS 0.010122640 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002955216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 3.23042 # 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 3.059395 0.253577 -0.563190 2 6 0 2.146127 1.196367 -0.101248 3 6 0 0.647708 -0.597607 0.613685 4 6 0 1.597265 -1.542489 0.165470 5 6 0 2.779978 -1.118624 -0.428762 6 1 0 3.985720 0.570681 -1.037921 7 1 0 2.351621 2.259730 -0.216890 8 1 0 1.383249 -2.605020 0.263363 9 1 0 3.496117 -1.850208 -0.802158 10 6 0 -0.724493 -0.985014 0.963694 11 1 0 -0.911310 -2.059556 1.020183 12 1 0 -1.120615 -0.539140 1.883281 13 6 0 -0.227633 1.694432 0.668269 14 1 0 -0.729648 1.626902 1.644760 15 1 0 -0.042379 2.745587 0.398452 16 6 0 0.933218 0.778057 0.480749 17 16 0 -1.870941 -0.213557 -0.518422 18 8 0 -3.204254 -0.626985 -0.132637 19 8 0 -1.247130 1.285527 -0.379195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391510 0.000000 3 C 2.815276 2.444326 0.000000 4 C 2.427885 2.806016 1.412571 0.000000 5 C 1.406798 2.422441 2.429965 1.389814 0.000000 6 H 1.088119 2.157068 3.903207 3.408571 2.163017 7 H 2.155347 1.089193 3.428928 3.895141 3.411988 8 H 3.415294 3.894287 2.166438 1.088282 2.153894 9 H 2.161884 3.405197 3.418633 2.153285 1.089722 10 C 4.264187 3.759386 1.468171 2.517638 3.773341 11 H 4.860468 4.605058 2.175563 2.700155 4.075586 12 H 4.907759 4.197850 2.177673 3.368153 4.571211 13 C 3.794352 2.544595 2.454107 3.749763 4.261747 14 H 4.595423 3.391753 2.812235 4.200936 4.914762 15 H 4.093394 2.727516 3.420451 4.596772 4.856142 16 C 2.426009 1.408849 1.411254 2.434193 2.799131 17 S 4.952618 4.277704 2.787966 3.776535 4.739012 18 O 6.339879 5.652626 3.923707 4.897101 6.011692 19 O 4.432260 3.405789 2.849985 4.047829 4.690416 6 7 8 9 10 6 H 0.000000 7 H 2.489430 0.000000 8 H 4.307119 4.983391 0.000000 9 H 2.481128 4.306275 2.483805 0.000000 10 C 5.349089 4.624350 2.749084 4.656216 0.000000 11 H 5.927465 5.552774 2.476955 4.773904 1.092123 12 H 5.986633 4.929585 3.627855 5.499518 1.096064 13 C 4.682547 2.784891 4.609141 5.347237 2.741090 14 H 5.526941 3.655192 4.927652 5.994563 2.699256 15 H 4.797809 2.519115 5.538923 5.923154 3.834339 16 C 3.415719 2.166547 3.419795 3.888712 2.467723 17 S 5.931727 4.902866 4.113397 5.618224 2.026365 18 O 7.345044 6.261627 5.011450 6.843940 2.734838 19 O 5.322372 3.731812 4.740057 5.701765 2.689211 11 12 13 14 15 11 H 0.000000 12 H 1.760799 0.000000 13 C 3.831929 2.694905 0.000000 14 H 3.743403 2.213929 1.100051 0.000000 15 H 4.922498 3.762544 1.100930 1.810270 0.000000 16 C 3.427144 2.814308 1.490799 2.200132 2.197666 17 S 2.587645 2.537158 2.783724 3.060914 3.597336 18 O 2.939192 2.900551 3.858847 3.789831 4.653359 19 O 3.641513 2.909332 1.517813 2.116770 2.046444 16 17 18 19 16 C 0.000000 17 S 3.137665 0.000000 18 O 4.412376 1.448267 0.000000 19 O 2.398113 1.629656 2.747514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530270 0.7182454 0.6039584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8566128083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573949507111E-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=3.12D-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 0.000049371 -0.001304422 0.002726426 2 6 -0.002972989 0.000172000 0.003123885 3 6 -0.002634818 -0.001611760 -0.008867914 4 6 -0.001411826 0.000140633 0.002430136 5 6 0.001590997 0.001419601 0.001794928 6 1 -0.000104009 0.000189828 0.000206021 7 1 -0.000166645 -0.000012992 0.000265972 8 1 0.000117321 -0.000029630 0.000173296 9 1 -0.000033976 -0.000025425 0.000147597 10 6 -0.014941811 0.006198566 -0.019783347 11 1 -0.000973699 0.000285758 -0.001627217 12 1 0.000473933 -0.000775586 -0.000145131 13 6 -0.018466173 -0.005845604 -0.017582703 14 1 0.000829603 0.000485357 -0.000068802 15 1 -0.000608672 -0.000186577 -0.000848399 16 6 -0.003468997 -0.001636782 -0.008617200 17 16 0.025860934 -0.020595772 0.024918981 18 8 0.001843542 0.006553482 0.003800982 19 8 0.015017916 0.016579326 0.017952489 ------------------------------------------------------------------- Cartesian Forces: Max 0.025860934 RMS 0.008545282 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003681958 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 3.49933 # 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 3.059390 0.252714 -0.560794 2 6 0 2.143830 1.196499 -0.098867 3 6 0 0.645115 -0.598908 0.606144 4 6 0 1.596158 -1.542520 0.167270 5 6 0 2.781162 -1.117606 -0.427057 6 1 0 3.984902 0.572445 -1.035516 7 1 0 2.350179 2.259678 -0.213985 8 1 0 1.384489 -2.605453 0.265327 9 1 0 3.496077 -1.850361 -0.800248 10 6 0 -0.736020 -0.980483 0.947896 11 1 0 -0.920546 -2.057158 1.004419 12 1 0 -1.117067 -0.546324 1.881581 13 6 0 -0.240176 1.690845 0.655967 14 1 0 -0.722696 1.631312 1.644557 15 1 0 -0.046868 2.744336 0.391481 16 6 0 0.930111 0.776780 0.473650 17 16 0 -1.862961 -0.219882 -0.510918 18 8 0 -3.202925 -0.622615 -0.130180 19 8 0 -1.240135 1.294868 -0.369824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393685 0.000000 3 C 2.813490 2.442677 0.000000 4 C 2.427754 2.805886 1.409786 0.000000 5 C 1.404661 2.422598 2.428837 1.392125 0.000000 6 H 1.088193 2.157847 3.901448 3.409674 2.162287 7 H 2.156656 1.089120 3.428027 3.894947 3.411333 8 H 3.414218 3.894108 2.165422 1.088231 2.154943 9 H 2.161240 3.406444 3.416439 2.154194 1.089635 10 C 4.266387 3.758789 1.473067 2.522759 3.778871 11 H 4.860586 4.603686 2.176330 2.701753 4.078545 12 H 4.903718 4.194407 2.175957 3.360485 4.566439 13 C 3.799456 2.549046 2.455441 3.750413 4.264836 14 H 4.590020 3.383129 2.814798 4.199127 4.911737 15 H 4.094368 2.726793 3.420849 4.596405 4.856167 16 C 2.424572 1.406077 1.411133 2.432415 2.797564 17 S 4.945238 4.269695 2.771630 3.764945 4.730837 18 O 6.337840 5.647826 3.917927 4.895498 6.011859 19 O 4.428145 3.396220 2.844832 4.047690 4.689790 6 7 8 9 10 6 H 0.000000 7 H 2.488773 0.000000 8 H 4.307364 4.983152 0.000000 9 H 2.482799 4.306880 2.482825 0.000000 10 C 5.350946 4.623120 2.757352 4.660831 0.000000 11 H 5.927865 5.551327 2.481950 4.775579 1.093835 12 H 5.982574 4.928167 3.620784 5.493070 1.097934 13 C 4.686494 2.791115 4.609807 5.349794 2.732595 14 H 5.519554 3.645762 4.928761 5.991424 2.703144 15 H 4.796729 2.519388 5.539400 5.923168 3.828683 16 C 3.413369 2.165276 3.418971 3.887013 2.467565 17 S 5.924567 4.897646 4.103589 5.609052 1.994154 18 O 7.342525 6.257124 5.013227 6.843463 2.715868 19 O 5.316583 3.720954 4.743898 5.701704 2.677264 11 12 13 14 15 11 H 0.000000 12 H 1.758026 0.000000 13 C 3.825160 2.697404 0.000000 14 H 3.748831 2.225714 1.101671 0.000000 15 H 4.918675 3.767515 1.103252 1.807143 0.000000 16 C 3.426056 2.814927 1.496103 2.198413 2.198299 17 S 2.561245 2.527247 2.765128 3.061568 3.591534 18 O 2.924805 2.898932 3.840314 3.792284 4.644264 19 O 3.636861 2.911006 1.486258 2.106815 2.025940 16 17 18 19 16 C 0.000000 17 S 3.124734 0.000000 18 O 4.405100 1.450055 0.000000 19 O 2.385336 1.643864 2.754399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632885 0.7208234 0.6048148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1527799128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611433364488E-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=9.50D-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 -0.000047231 -0.000718423 0.002875993 2 6 -0.002416598 0.000127649 0.002466528 3 6 -0.003447187 -0.001467549 -0.008773360 4 6 -0.001177901 -0.000208104 0.001788592 5 6 0.001187578 0.000960973 0.002193752 6 1 -0.000061221 0.000156344 0.000267969 7 1 -0.000121402 -0.000001673 0.000305511 8 1 0.000124592 -0.000048191 0.000210665 9 1 0.000022935 -0.000005378 0.000228085 10 6 -0.012002256 0.004444732 -0.017004126 11 1 -0.000840469 0.000168453 -0.001459852 12 1 0.000284598 -0.000701055 -0.000299217 13 6 -0.011002563 -0.002608505 -0.011111208 14 1 0.000615465 0.000385751 -0.000092092 15 1 -0.000280637 -0.000029916 -0.000541686 16 6 -0.003785662 -0.001320760 -0.008009152 17 16 0.023763990 -0.018847332 0.021756003 18 8 0.002313419 0.007086387 0.003864971 19 8 0.006870551 0.012626598 0.011332624 ------------------------------------------------------------------- Cartesian Forces: Max 0.023763990 RMS 0.006897253 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 = 0.000004939 at pt 33 Maximum DWI gradient std dev = 0.004419623 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 3.76779 # 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 3.059318 0.252160 -0.557575 2 6 0 2.141470 1.196610 -0.096546 3 6 0 0.641114 -0.600377 0.596608 4 6 0 1.594935 -1.542899 0.168842 5 6 0 2.782276 -1.116755 -0.424435 6 1 0 3.984495 0.574218 -1.031544 7 1 0 2.348931 2.259730 -0.209791 8 1 0 1.386075 -2.606207 0.268264 9 1 0 3.496815 -1.850304 -0.796608 10 6 0 -0.747481 -0.976764 0.930976 11 1 0 -0.930181 -2.055737 0.986825 12 1 0 -1.114569 -0.554770 1.878042 13 6 0 -0.248907 1.689532 0.646648 14 1 0 -0.716122 1.635835 1.644154 15 1 0 -0.048853 2.744598 0.386085 16 6 0 0.925936 0.775447 0.465279 17 16 0 -1.853723 -0.227217 -0.502807 18 8 0 -3.200886 -0.616573 -0.126922 19 8 0 -1.237336 1.303830 -0.362714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395341 0.000000 3 C 2.811881 2.441454 0.000000 4 C 2.427825 2.806072 1.407518 0.000000 5 C 1.402999 2.422767 2.427706 1.394043 0.000000 6 H 1.088264 2.158316 3.899840 3.410733 2.161782 7 H 2.157763 1.089077 3.427409 3.895107 3.410940 8 H 3.413505 3.894243 2.164747 1.088178 2.155848 9 H 2.160762 3.407451 3.414439 2.154933 1.089574 10 C 4.268227 3.758377 1.477046 2.527503 3.783639 11 H 4.860829 4.602879 2.176995 2.703388 4.081137 12 H 4.899459 4.191434 2.174068 3.352488 4.560990 13 C 3.802702 2.551316 2.457300 3.751887 4.267381 14 H 4.584334 3.374729 2.817816 4.197842 4.908626 15 H 4.094322 2.725201 3.421876 4.596941 4.856160 16 C 2.423093 1.403762 1.411122 2.431082 2.796072 17 S 4.936676 4.260739 2.751757 3.751716 4.721219 18 O 6.334849 5.641748 3.909567 4.893409 6.011400 19 O 4.427778 3.390969 2.841633 4.050700 4.692582 6 7 8 9 10 6 H 0.000000 7 H 2.488232 0.000000 8 H 4.307713 4.983269 0.000000 9 H 2.484216 4.307478 2.482048 0.000000 10 C 5.352441 4.622123 2.765200 4.664940 0.000000 11 H 5.928280 5.550470 2.486843 4.777146 1.095755 12 H 5.978357 4.927097 3.612893 5.486074 1.099894 13 C 4.688490 2.794168 4.611910 5.351995 2.727372 14 H 5.512004 3.636057 4.930236 5.988265 2.708373 15 H 4.794593 2.517843 5.541121 5.923145 3.825380 16 C 3.411122 2.164192 3.418498 3.885401 2.467275 17 S 5.916641 4.892143 4.092729 5.599016 1.959930 18 O 7.339347 6.251436 5.015478 6.843227 2.695937 19 O 5.314808 3.714625 4.750664 5.705173 2.667340 11 12 13 14 15 11 H 0.000000 12 H 1.755325 0.000000 13 C 3.821896 2.702331 0.000000 14 H 3.755743 2.238797 1.102811 0.000000 15 H 4.917402 3.774588 1.105025 1.804811 0.000000 16 C 3.425315 2.815855 1.499567 2.196900 2.198646 17 S 2.532867 2.514375 2.751473 3.061786 3.588784 18 O 2.909935 2.894204 3.825011 3.792637 4.636373 19 O 3.633495 2.913838 1.464435 2.099859 2.012214 16 17 18 19 16 C 0.000000 17 S 3.109506 0.000000 18 O 4.395348 1.451804 0.000000 19 O 2.375817 1.656400 2.756641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728887 0.7235761 0.6056690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4275986663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640347331968E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.000066142 -0.000296873 0.002927052 2 6 -0.001877422 0.000066813 0.001762492 3 6 -0.003738990 -0.001223462 -0.008415057 4 6 -0.001036673 -0.000455415 0.001073693 5 6 0.000843667 0.000580632 0.002525936 6 1 -0.000005712 0.000112901 0.000332868 7 1 -0.000074158 0.000004253 0.000327993 8 1 0.000113589 -0.000056902 0.000229549 9 1 0.000084357 0.000011985 0.000320735 10 6 -0.008669663 0.002330360 -0.013347744 11 1 -0.000625678 0.000021781 -0.001198641 12 1 0.000157250 -0.000643164 -0.000345729 13 6 -0.005233149 -0.000000947 -0.006015336 14 1 0.000443520 0.000304524 -0.000064045 15 1 -0.000042813 0.000077014 -0.000306350 16 6 -0.003730193 -0.001055623 -0.007134398 17 16 0.020515180 -0.016395934 0.017165650 18 8 0.002604074 0.007444454 0.003960685 19 8 0.000338958 0.009173606 0.006200648 ------------------------------------------------------------------- Cartesian Forces: Max 0.020515180 RMS 0.005441663 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 = 0.000003010 at pt 33 Maximum DWI gradient std dev = 0.004162743 at pt 35 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 = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 4.03584 # 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 3.059280 0.251885 -0.553401 2 6 0 2.139117 1.196676 -0.094512 3 6 0 0.635940 -0.601911 0.585059 4 6 0 1.593516 -1.543662 0.169845 5 6 0 2.783345 -1.116123 -0.420663 6 1 0 3.984947 0.575750 -1.025339 7 1 0 2.348065 2.259858 -0.204268 8 1 0 1.387792 -2.607264 0.272079 9 1 0 3.498788 -1.850008 -0.790346 10 6 0 -0.757530 -0.975041 0.914656 11 1 0 -0.938515 -2.056365 0.969022 12 1 0 -1.112710 -0.564920 1.873527 13 6 0 -0.253898 1.690651 0.640240 14 1 0 -0.709881 1.640566 1.643826 15 1 0 -0.048518 2.746343 0.382036 16 6 0 0.920809 0.774109 0.455780 17 16 0 -1.843729 -0.235237 -0.495021 18 8 0 -3.198079 -0.608480 -0.122597 19 8 0 -1.239260 1.312261 -0.357690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396391 0.000000 3 C 2.810273 2.440548 0.000000 4 C 2.428073 2.806603 1.405791 0.000000 5 C 1.401858 2.422900 2.426363 1.395415 0.000000 6 H 1.088335 2.158489 3.898220 3.411644 2.161462 7 H 2.158627 1.089064 3.426971 3.895647 3.410798 8 H 3.413213 3.894720 2.164412 1.088129 2.156609 9 H 2.160385 3.408104 3.412534 2.155430 1.089546 10 C 4.269494 3.758370 1.479736 2.530907 3.786922 11 H 4.860880 4.602739 2.177561 2.704206 4.082588 12 H 4.895166 4.189365 2.172394 3.344268 4.554819 13 C 3.804205 2.551548 2.459817 3.754329 4.269466 14 H 4.578517 3.366846 2.821512 4.197328 4.905515 15 H 4.093381 2.722923 3.423523 4.598417 4.856173 16 C 2.421615 1.402019 1.411133 2.430299 2.794668 17 S 4.927494 4.251335 2.729429 3.737469 4.710765 18 O 6.330905 5.634274 3.898784 4.890753 6.010323 19 O 4.431720 3.390583 2.840634 4.056994 4.699187 6 7 8 9 10 6 H 0.000000 7 H 2.487922 0.000000 8 H 4.308142 4.983764 0.000000 9 H 2.485130 4.307974 2.481631 0.000000 10 C 5.353468 4.621827 2.771184 4.667852 0.000000 11 H 5.928405 5.550495 2.490165 4.777826 1.097713 12 H 5.974166 4.926821 3.603931 5.478466 1.101720 13 C 4.688813 2.794173 4.615492 5.354017 2.726694 14 H 5.504515 3.626294 4.932138 5.985165 2.715762 15 H 4.791766 2.514762 5.544023 5.923200 3.825583 16 C 3.409105 2.163370 3.418407 3.883915 2.467168 17 S 5.908672 4.886837 4.081383 5.589025 1.927259 18 O 7.335749 6.244497 5.018079 6.843633 2.677039 19 O 5.317945 3.713540 4.760324 5.712813 2.661330 11 12 13 14 15 11 H 0.000000 12 H 1.752964 0.000000 13 C 3.823209 2.710379 0.000000 14 H 3.764962 2.253709 1.103455 0.000000 15 H 4.919620 3.784378 1.106046 1.803402 0.000000 16 C 3.425214 2.817483 1.501337 2.195758 2.198804 17 S 2.505862 2.500620 2.743251 3.062502 3.589127 18 O 2.897177 2.887070 3.812627 3.790724 4.629172 19 O 3.632940 2.918588 1.452578 2.096210 2.005406 16 17 18 19 16 C 0.000000 17 S 3.092811 0.000000 18 O 4.383072 1.453366 0.000000 19 O 2.370072 1.667031 2.753450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809705 0.7263673 0.6064548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6576987930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662619522359E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.000020092 -0.000094314 0.002886471 2 6 -0.001448133 0.000017351 0.001124994 3 6 -0.003415539 -0.000962221 -0.007652449 4 6 -0.000945759 -0.000576519 0.000367130 5 6 0.000666442 0.000302709 0.002707208 6 1 0.000052079 0.000068922 0.000389549 7 1 -0.000036157 0.000003224 0.000314927 8 1 0.000085778 -0.000055157 0.000210378 9 1 0.000140006 0.000020998 0.000404932 10 6 -0.005376995 0.000190897 -0.009303982 11 1 -0.000369539 -0.000121056 -0.000888069 12 1 0.000112351 -0.000597894 -0.000285948 13 6 -0.002212774 0.001303622 -0.003298406 14 1 0.000328688 0.000251433 -0.000039894 15 1 0.000059116 0.000117661 -0.000192740 16 6 -0.003405598 -0.000782423 -0.006158754 17 16 0.016484140 -0.013379731 0.011799219 18 8 0.002637043 0.007572463 0.004031759 19 8 -0.003375241 0.006720038 0.003583674 ------------------------------------------------------------------- Cartesian Forces: Max 0.016484140 RMS 0.004224488 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 = 0.000001743 at pt 33 Maximum DWI gradient std dev = 0.003465465 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.30400 # 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 3.059482 0.251742 -0.548151 2 6 0 2.136747 1.196693 -0.092957 3 6 0 0.630311 -0.603452 0.572029 4 6 0 1.591904 -1.544778 0.169912 5 6 0 2.784603 -1.115737 -0.415658 6 1 0 3.986716 0.576877 -1.016293 7 1 0 2.347590 2.259985 -0.197937 8 1 0 1.389304 -2.608551 0.276061 9 1 0 3.502441 -1.849555 -0.780815 10 6 0 -0.764832 -0.976392 0.900857 11 1 0 -0.943762 -2.059929 0.952855 12 1 0 -1.110470 -0.577123 1.869429 13 6 0 -0.256813 1.693374 0.635254 14 1 0 -0.703711 1.645708 1.643442 15 1 0 -0.047118 2.748979 0.378048 16 6 0 0.914936 0.772881 0.445309 17 16 0 -1.833730 -0.243384 -0.488653 18 8 0 -3.194621 -0.598051 -0.117003 19 8 0 -1.245214 1.320286 -0.353467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396987 0.000000 3 C 2.808386 2.439688 0.000000 4 C 2.428350 2.807421 1.404441 0.000000 5 C 1.401111 2.423053 2.424652 1.396245 0.000000 6 H 1.088408 2.158496 3.896331 3.412276 2.161199 7 H 2.159277 1.089066 3.426539 3.896485 3.410848 8 H 3.413224 3.895475 2.164276 1.088085 2.157273 9 H 2.160045 3.408504 3.410585 2.155673 1.089550 10 C 4.270048 3.758872 1.481093 2.532104 3.788287 11 H 4.860329 4.603134 2.178086 2.703328 4.082283 12 H 4.890829 4.188293 2.171234 3.335796 4.547892 13 C 3.804808 2.550708 2.463005 3.757649 4.271503 14 H 4.572509 3.359300 2.825997 4.197659 4.902429 15 H 4.092065 2.720423 3.425688 4.600659 4.856403 16 C 2.420253 1.400774 1.411157 2.430159 2.793529 17 S 4.918558 4.242061 2.706695 3.723211 4.700567 18 O 6.326281 5.625403 3.886502 4.887681 6.009019 19 O 4.439605 3.394230 2.841638 4.065926 4.709299 6 7 8 9 10 6 H 0.000000 7 H 2.487829 0.000000 8 H 4.308559 4.984539 0.000000 9 H 2.485466 4.308334 2.481615 0.000000 10 C 5.354000 4.622624 2.773917 4.669053 0.000000 11 H 5.927892 5.551484 2.490428 4.776881 1.099443 12 H 5.969959 4.927613 3.593660 5.470085 1.103183 13 C 4.688466 2.792521 4.620095 5.356267 2.730618 14 H 5.496971 3.616414 4.934487 5.982107 2.725908 15 H 4.788949 2.511075 5.547688 5.923584 3.829730 16 C 3.407423 2.162808 3.418736 3.882749 2.467610 17 S 5.901595 4.882091 4.070227 5.580311 1.900153 18 O 7.332174 6.236266 5.020853 6.845257 2.661400 19 O 5.325888 3.716916 4.772080 5.724574 2.660606 11 12 13 14 15 11 H 0.000000 12 H 1.751174 0.000000 13 C 3.828845 2.721594 0.000000 14 H 3.777073 2.271014 1.103826 0.000000 15 H 4.925442 3.797090 1.106540 1.802649 0.000000 16 C 3.425956 2.820089 1.502125 2.194850 2.198871 17 S 2.483914 2.488983 2.738771 3.064546 3.591295 18 O 2.889299 2.879241 3.800951 3.786589 4.621089 19 O 3.636373 2.925677 1.446962 2.094462 2.002926 16 17 18 19 16 C 0.000000 17 S 3.075751 0.000000 18 O 4.368536 1.454625 0.000000 19 O 2.367264 1.676214 2.745200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871788 0.7290371 0.6071070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8349993840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679923114664E-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 0.000194366 -0.000045719 0.002800817 2 6 -0.001157449 -0.000015728 0.000604337 3 6 -0.002644959 -0.000758920 -0.006463263 4 6 -0.000793888 -0.000597098 -0.000239628 5 6 0.000701917 0.000108784 0.002694767 6 1 0.000099194 0.000036848 0.000429475 7 1 -0.000017964 -0.000002528 0.000259814 8 1 0.000051804 -0.000047836 0.000147695 9 1 0.000181093 0.000023184 0.000454143 10 6 -0.002661259 -0.001477191 -0.005709113 11 1 -0.000139263 -0.000218132 -0.000599629 12 1 0.000123535 -0.000549053 -0.000181533 13 6 -0.001186909 0.001513681 -0.002297660 14 1 0.000258554 0.000214569 -0.000038411 15 1 0.000058209 0.000108915 -0.000178190 16 6 -0.002951178 -0.000533604 -0.005238937 17 16 0.012355645 -0.010214279 0.006841114 18 8 0.002425471 0.007466584 0.003981491 19 8 -0.004896919 0.004987523 0.002732711 ------------------------------------------------------------------- Cartesian Forces: Max 0.012355645 RMS 0.003228420 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003491748 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.57221 # 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 3.060215 0.251604 -0.541719 2 6 0 2.134297 1.196644 -0.092074 3 6 0 0.625162 -0.605043 0.558627 4 6 0 1.590360 -1.546174 0.168794 5 6 0 2.786496 -1.115611 -0.409559 6 1 0 3.990113 0.577687 -1.004061 7 1 0 2.347192 2.260026 -0.191937 8 1 0 1.390375 -2.609999 0.278936 9 1 0 3.508069 -1.849037 -0.768136 10 6 0 -0.768766 -0.981033 0.890565 11 1 0 -0.945087 -2.066441 0.939390 12 1 0 -1.107037 -0.591143 1.866634 13 6 0 -0.259254 1.696566 0.630311 14 1 0 -0.697422 1.651221 1.642746 15 1 0 -0.046069 2.751684 0.372713 16 6 0 0.908604 0.771803 0.434075 17 16 0 -1.824479 -0.251056 -0.484364 18 8 0 -3.190812 -0.585232 -0.110154 19 8 0 -1.254298 1.327763 -0.348928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397357 0.000000 3 C 2.806080 2.438642 0.000000 4 C 2.428437 2.808375 1.403318 0.000000 5 C 1.400594 2.423362 2.422690 1.396645 0.000000 6 H 1.088486 2.158444 3.894064 3.412504 2.160875 7 H 2.159747 1.089072 3.425982 3.897444 3.411051 8 H 3.413299 3.896358 2.164169 1.088049 2.157864 9 H 2.159753 3.408884 3.408662 2.155731 1.089569 10 C 4.269886 3.759738 1.481414 2.530971 3.787918 11 H 4.858956 4.603721 2.178611 2.700553 4.080252 12 H 4.886345 4.187954 2.170619 3.327265 4.540453 13 C 3.805318 2.549676 2.466726 3.761573 4.273905 14 H 4.566251 3.351845 2.831125 4.198787 4.899489 15 H 4.090915 2.718119 3.428226 4.603375 4.857092 16 C 2.419134 1.399873 1.411225 2.430675 2.792942 17 S 4.910824 4.233395 2.685867 3.710131 4.691923 18 O 6.321540 5.615353 3.874186 4.884754 6.008257 19 O 4.450877 3.400844 2.844603 4.076718 4.722475 6 7 8 9 10 6 H 0.000000 7 H 2.487770 0.000000 8 H 4.308835 4.985415 0.000000 9 H 2.485361 4.308601 2.481946 0.000000 10 C 5.354077 4.624442 2.772997 4.668623 0.000000 11 H 5.926602 5.553136 2.487175 4.774255 1.100720 12 H 5.965566 4.929358 3.582405 5.461091 1.104151 13 C 4.688303 2.790544 4.625067 5.359075 2.738041 14 H 5.489175 3.606435 4.937294 5.979157 2.738545 15 H 4.786704 2.507640 5.551560 5.924532 3.837139 16 C 3.406114 2.162460 3.419467 3.882182 2.468681 17 S 5.896302 4.877897 4.059868 5.574060 1.880911 18 O 7.329197 6.226689 5.023778 6.848734 2.650359 19 O 5.338132 3.723505 4.784817 5.740030 2.665074 11 12 13 14 15 11 H 0.000000 12 H 1.750004 0.000000 13 C 3.837463 2.735113 0.000000 14 H 3.791710 2.290439 1.104115 0.000000 15 H 4.933932 3.812079 1.106833 1.802293 0.000000 16 C 3.427410 2.823589 1.502527 2.193987 2.198885 17 S 2.469014 2.481445 2.735994 3.068145 3.593573 18 O 2.887698 2.872254 3.787997 3.780393 4.610594 19 O 3.643624 2.934723 1.443966 2.093204 2.002033 16 17 18 19 16 C 0.000000 17 S 3.059332 0.000000 18 O 4.352348 1.455531 0.000000 19 O 2.366501 1.684078 2.732516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918344 0.7313845 0.6075545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9605112199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693586019747E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=8.31D-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 0.000418516 -0.000039701 0.002700244 2 6 -0.000962890 -0.000049534 0.000188012 3 6 -0.001757312 -0.000647925 -0.005061795 4 6 -0.000516210 -0.000561123 -0.000663831 5 6 0.000896175 -0.000013425 0.002519131 6 1 0.000129032 0.000022823 0.000449117 7 1 -0.000021340 -0.000007938 0.000174831 8 1 0.000026823 -0.000042080 0.000060504 9 1 0.000203917 0.000025075 0.000454830 10 6 -0.000878768 -0.002324768 -0.003250968 11 1 0.000012933 -0.000250105 -0.000390208 12 1 0.000140300 -0.000481777 -0.000098721 13 6 -0.000967653 0.001193517 -0.001983586 14 1 0.000212415 0.000177852 -0.000048210 15 1 0.000018026 0.000075172 -0.000199460 16 6 -0.002455879 -0.000381724 -0.004416960 17 16 0.008764943 -0.007426469 0.003306239 18 8 0.002037804 0.007138026 0.003759200 19 8 -0.005300834 0.003594104 0.002501631 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764943 RMS 0.002495562 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003273431 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 4.84045 # 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 3.061775 0.251482 -0.534141 2 6 0 2.131771 1.196487 -0.092035 3 6 0 0.621205 -0.606804 0.546063 4 6 0 1.589367 -1.547746 0.166547 5 6 0 2.789467 -1.115688 -0.402709 6 1 0 3.995197 0.578512 -0.988842 7 1 0 2.346324 2.259933 -0.187632 8 1 0 1.391141 -2.611580 0.279550 9 1 0 3.515642 -1.848428 -0.753357 10 6 0 -0.769791 -0.987989 0.883242 11 1 0 -0.943139 -2.074837 0.928416 12 1 0 -1.102495 -0.605933 1.864914 13 6 0 -0.261923 1.699318 0.624863 14 1 0 -0.691050 1.656669 1.641591 15 1 0 -0.046140 2.753739 0.365488 16 6 0 0.902234 0.770745 0.422508 17 16 0 -1.816559 -0.257831 -0.482012 18 8 0 -3.187121 -0.570432 -0.102377 19 8 0 -1.265659 1.334224 -0.343758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397641 0.000000 3 C 2.803547 2.437383 0.000000 4 C 2.428202 2.809249 1.402406 0.000000 5 C 1.400207 2.423888 2.420845 1.396770 0.000000 6 H 1.088567 2.158359 3.891623 3.412318 2.160475 7 H 2.160050 1.089077 3.425277 3.898313 3.411371 8 H 3.413244 3.897176 2.164014 1.088029 2.158353 9 H 2.159554 3.409392 3.407035 2.155729 1.089583 10 C 4.269210 3.760606 1.481169 2.528361 3.786594 11 H 4.856971 4.604123 2.179103 2.696638 4.077279 12 H 4.881780 4.187941 2.170372 3.319275 4.533137 13 C 3.806112 2.548834 2.470693 3.765734 4.276815 14 H 4.559831 3.344480 2.836460 4.200516 4.896849 15 H 4.090203 2.716185 3.430919 4.606217 4.858319 16 C 2.418352 1.399204 1.411342 2.431680 2.793074 17 S 4.905126 4.225687 2.668598 3.699303 4.685903 18 O 6.317489 5.604706 3.863308 4.882859 6.008919 19 O 4.464892 3.409525 2.849496 4.088684 4.738100 6 7 8 9 10 6 H 0.000000 7 H 2.487548 0.000000 8 H 4.308900 4.986208 0.000000 9 H 2.485049 4.308826 2.482499 0.000000 10 C 5.353852 4.626655 2.769498 4.667306 0.000000 11 H 5.924804 5.554850 2.481528 4.770780 1.101513 12 H 5.960982 4.931580 3.571305 5.452185 1.104689 13 C 4.688638 2.788797 4.629871 5.362461 2.747054 14 H 5.481105 3.596613 4.940508 5.976432 2.752364 15 H 4.785209 2.504729 5.555161 5.926048 3.846071 16 C 3.405184 2.162254 3.420467 3.882348 2.470038 17 S 5.893459 4.873950 4.050858 5.570996 1.868896 18 O 7.327455 6.215887 5.027190 6.854494 2.643726 19 O 5.353862 3.731987 4.797548 5.758288 2.672842 11 12 13 14 15 11 H 0.000000 12 H 1.749315 0.000000 13 C 3.847135 2.749268 0.000000 14 H 3.807401 2.310526 1.104402 0.000000 15 H 4.943343 3.827736 1.107087 1.802196 0.000000 16 C 3.429094 2.827493 1.502817 2.193075 2.198847 17 S 2.460423 2.477725 2.733587 3.072746 3.594745 18 O 2.891579 2.866559 3.773252 3.772503 4.597257 19 O 3.652964 2.944328 1.441875 2.091831 2.001319 16 17 18 19 16 C 0.000000 17 S 3.044333 0.000000 18 O 4.335561 1.456119 0.000000 19 O 2.367368 1.690339 2.716247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958658 0.7332084 0.6077316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418229335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704709474140E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-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 0.000647139 -0.000008614 0.002576416 2 6 -0.000809452 -0.000091211 -0.000131217 3 6 -0.001019065 -0.000611675 -0.003791872 4 6 -0.000163656 -0.000501042 -0.000870283 5 6 0.001132795 -0.000058446 0.002268079 6 1 0.000142668 0.000023246 0.000448242 7 1 -0.000037073 -0.000009670 0.000084672 8 1 0.000020113 -0.000039980 -0.000018317 9 1 0.000211024 0.000029377 0.000418649 10 6 0.000022027 -0.002432323 -0.001975735 11 1 0.000081222 -0.000233329 -0.000269213 12 1 0.000137738 -0.000400408 -0.000059510 13 6 -0.000907633 0.000750962 -0.001823663 14 1 0.000178367 0.000138020 -0.000059082 15 1 -0.000017909 0.000036993 -0.000212633 16 6 -0.001970898 -0.000341642 -0.003686366 17 16 0.005954441 -0.005316774 0.001368448 18 8 0.001555662 0.006613366 0.003408744 19 8 -0.005157508 0.002453151 0.002324642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613366 RMS 0.001988493 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003177342 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26855 NET REACTION COORDINATE UP TO THIS POINT = 5.10900 # 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 3.064374 0.251501 -0.525552 2 6 0 2.129239 1.196180 -0.092896 3 6 0 0.618610 -0.608869 0.534791 4 6 0 1.589351 -1.549405 0.163494 5 6 0 2.793773 -1.115814 -0.395365 6 1 0 4.001851 0.579727 -0.971152 7 1 0 2.344558 2.259722 -0.185837 8 1 0 1.392115 -2.613300 0.277651 9 1 0 3.524950 -1.847590 -0.737533 10 6 0 -0.768975 -0.995919 0.877448 11 1 0 -0.939338 -2.083848 0.918825 12 1 0 -1.097380 -0.620470 1.863438 13 6 0 -0.264857 1.701171 0.618871 14 1 0 -0.684639 1.661590 1.639943 15 1 0 -0.047303 2.754786 0.356649 16 6 0 0.896192 0.769494 0.410980 17 16 0 -1.810241 -0.263655 -0.480920 18 8 0 -3.184011 -0.554252 -0.094027 19 8 0 -1.278446 1.339390 -0.338110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397887 0.000000 3 C 2.801129 2.436019 0.000000 4 C 2.427703 2.809885 1.401716 0.000000 5 C 1.399902 2.424543 2.419404 1.396767 0.000000 6 H 1.088648 2.158246 3.889337 3.411859 2.160056 7 H 2.160206 1.089092 3.424473 3.898951 3.411735 8 H 3.413015 3.897794 2.163834 1.088028 2.158717 9 H 2.159456 3.410001 3.405885 2.155761 1.089585 10 C 4.268376 3.761185 1.480748 2.525427 3.785182 11 H 4.854873 4.604163 2.179506 2.692661 4.074347 12 H 4.877274 4.187902 2.170267 3.312288 4.526436 13 C 3.807234 2.548200 2.474645 3.769842 4.280105 14 H 4.553331 3.337251 2.841620 4.202550 4.894467 15 H 4.089896 2.714530 3.433562 4.608905 4.859915 16 C 2.417938 1.398698 1.411476 2.432902 2.793813 17 S 4.901964 4.219144 2.655214 3.691293 4.682995 18 O 6.314885 5.594161 3.854650 4.882789 6.011660 19 O 4.480929 3.419496 2.855957 4.101342 4.755447 6 7 8 9 10 6 H 0.000000 7 H 2.487111 0.000000 8 H 4.308788 4.986814 0.000000 9 H 2.484730 4.309026 2.483122 0.000000 10 C 5.353575 4.628592 2.765138 4.665973 0.000000 11 H 5.923005 5.556154 2.475297 4.767516 1.101963 12 H 5.956301 4.933758 3.561415 5.443970 1.104983 13 C 4.689414 2.787218 4.634291 5.366207 2.755956 14 H 5.472790 3.587098 4.944030 5.973892 2.766020 15 H 4.784305 2.502075 5.558283 5.927908 3.854845 16 C 3.404617 2.162114 3.421551 3.883115 2.471246 17 S 5.893389 4.869996 4.043679 5.571262 1.861614 18 O 7.327474 6.204189 5.031774 6.862724 2.640309 19 O 5.372091 3.741171 4.809866 5.778321 2.681569 11 12 13 14 15 11 H 0.000000 12 H 1.748927 0.000000 13 C 3.856328 2.762618 0.000000 14 H 3.822720 2.329829 1.104705 0.000000 15 H 4.952185 3.842580 1.107336 1.802254 0.000000 16 C 3.430544 2.831247 1.503089 2.192080 2.198754 17 S 2.455781 2.476186 2.730987 3.077598 3.594504 18 O 2.898981 2.861832 3.757209 3.763439 4.581679 19 O 3.662435 2.953074 1.440160 2.090243 2.000437 16 17 18 19 16 C 0.000000 17 S 3.031115 0.000000 18 O 4.319189 1.456495 0.000000 19 O 2.369592 1.694979 2.697524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003123 0.7344017 0.6075960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0903728758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713989846088E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.000834328 0.000055142 0.002411332 2 6 -0.000660978 -0.000127139 -0.000346710 3 6 -0.000509189 -0.000608838 -0.002851676 4 6 0.000171759 -0.000431181 -0.000897085 5 6 0.001320787 -0.000036507 0.002023167 6 1 0.000143837 0.000030220 0.000429424 7 1 -0.000052363 -0.000008882 0.000011473 8 1 0.000029203 -0.000037937 -0.000067632 9 1 0.000208463 0.000034883 0.000370130 10 6 0.000367680 -0.002160389 -0.001443271 11 1 0.000095761 -0.000196986 -0.000208153 12 1 0.000123116 -0.000321632 -0.000050040 13 6 -0.000814314 0.000366747 -0.001665083 14 1 0.000152313 0.000100120 -0.000066694 15 1 -0.000036123 0.000005441 -0.000207551 16 6 -0.001527605 -0.000364595 -0.003056229 17 16 0.003783386 -0.003822736 0.000515509 18 8 0.001050361 0.005938852 0.003014722 19 8 -0.004680420 0.001585418 0.002084367 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938852 RMS 0.001617243 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644069 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 5.37781 # 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 3.068100 0.251811 -0.516120 2 6 0 2.126825 1.195735 -0.094568 3 6 0 0.617189 -0.611321 0.524527 4 6 0 1.590543 -1.551085 0.160020 5 6 0 2.799496 -1.115795 -0.387552 6 1 0 4.009886 0.581583 -0.951552 7 1 0 2.341832 2.259452 -0.186577 8 1 0 1.393900 -2.615143 0.273797 9 1 0 3.535856 -1.846367 -0.721050 10 6 0 -0.767218 -1.003979 0.871960 11 1 0 -0.934821 -2.092735 0.909528 12 1 0 -1.091998 -0.634320 1.861553 13 6 0 -0.267826 1.702022 0.612452 14 1 0 -0.678118 1.665724 1.637835 15 1 0 -0.049134 2.754780 0.346738 16 6 0 0.890705 0.767885 0.399623 17 16 0 -1.805690 -0.268632 -0.480448 18 8 0 -3.181850 -0.537263 -0.085286 19 8 0 -1.291838 1.343264 -0.332238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398105 0.000000 3 C 2.799090 2.434692 0.000000 4 C 2.427091 2.810237 1.401228 0.000000 5 C 1.399652 2.425180 2.418439 1.396739 0.000000 6 H 1.088720 2.158129 3.887444 3.411317 2.159683 7 H 2.160251 1.089122 3.423652 3.899327 3.412058 8 H 3.412674 3.898161 2.163666 1.088041 2.158965 9 H 2.159432 3.410606 3.405204 2.155856 1.089579 10 C 4.267720 3.761435 1.480362 2.522939 3.784220 11 H 4.853117 4.603902 2.179805 2.689352 4.072095 12 H 4.872881 4.187640 2.170136 3.306313 4.520400 13 C 3.808567 2.547657 2.478414 3.773716 4.283522 14 H 4.546737 3.330137 2.846437 4.204595 4.892120 15 H 4.089807 2.712963 3.436019 4.611277 4.861607 16 C 2.417844 1.398311 1.411602 2.434092 2.794885 17 S 4.901629 4.214017 2.645327 3.686365 4.683381 18 O 6.314280 5.584388 3.848383 4.885053 6.016856 19 O 4.498237 3.430088 2.863360 4.114328 4.773787 6 7 8 9 10 6 H 0.000000 7 H 2.486530 0.000000 8 H 4.308587 4.987203 0.000000 9 H 2.484508 4.309188 2.483689 0.000000 10 C 5.353496 4.629975 2.761173 4.665162 0.000000 11 H 5.921632 5.556926 2.469819 4.765127 1.102222 12 H 5.951571 4.935579 3.553072 5.436536 1.105181 13 C 4.690449 2.785586 4.638312 5.370036 2.763906 14 H 5.464217 3.577861 4.947694 5.971323 2.778816 15 H 4.783720 2.499298 5.560912 5.929829 3.862612 16 C 3.404361 2.161984 3.422560 3.884205 2.472106 17 S 5.896247 4.866159 4.038859 5.574877 1.856924 18 O 7.329618 6.192167 5.038255 6.873537 2.639051 19 O 5.391844 3.750223 4.821769 5.799271 2.689771 11 12 13 14 15 11 H 0.000000 12 H 1.748722 0.000000 13 C 3.864365 2.774528 0.000000 14 H 3.836970 2.347669 1.105020 0.000000 15 H 4.959796 3.855934 1.107578 1.802386 0.000000 16 C 3.431573 2.834524 1.503363 2.191001 2.198600 17 S 2.453120 2.475490 2.728173 3.082251 3.593152 18 O 2.908313 2.857811 3.740691 3.753794 4.564877 19 O 3.670904 2.960320 1.438661 2.088498 1.999425 16 17 18 19 16 C 0.000000 17 S 3.019840 0.000000 18 O 4.303980 1.456754 0.000000 19 O 2.372799 1.698298 2.677594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058177 0.7349277 0.6071160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1138208726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721804837654E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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 0.000952238 0.000132576 0.002203069 2 6 -0.000503880 -0.000143568 -0.000460135 3 6 -0.000195103 -0.000606105 -0.002236638 4 6 0.000436840 -0.000357107 -0.000814330 5 6 0.001428435 0.000022363 0.001821574 6 1 0.000135825 0.000037729 0.000396889 7 1 -0.000059420 -0.000007887 -0.000034794 8 1 0.000045772 -0.000033733 -0.000086307 9 1 0.000200499 0.000040566 0.000326738 10 6 0.000447188 -0.001798625 -0.001250449 11 1 0.000087351 -0.000159741 -0.000178327 12 1 0.000107788 -0.000257142 -0.000052519 13 6 -0.000668045 0.000089112 -0.001485266 14 1 0.000132593 0.000067841 -0.000069995 15 1 -0.000039293 -0.000016193 -0.000189140 16 6 -0.001142040 -0.000398723 -0.002538105 17 16 0.002058305 -0.002744284 0.000214180 18 8 0.000574427 0.005166657 0.002642132 19 8 -0.003999481 0.000966265 0.001791421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166657 RMS 0.001325100 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422012 at pt 72 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64671 # 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 3.072931 0.252526 -0.506031 2 6 0 2.124703 1.195210 -0.096862 3 6 0 0.616660 -0.614170 0.514719 4 6 0 1.593021 -1.552723 0.156450 5 6 0 2.806616 -1.115471 -0.379153 6 1 0 4.019073 0.584185 -0.930597 7 1 0 2.338408 2.259194 -0.189315 8 1 0 1.396959 -2.617054 0.268848 9 1 0 3.548319 -1.844640 -0.703740 10 6 0 -0.765050 -1.011856 0.866022 11 1 0 -0.930185 -2.101275 0.899704 12 1 0 -1.086376 -0.647576 1.858930 13 6 0 -0.270539 1.701941 0.605751 14 1 0 -0.671361 1.668948 1.635323 15 1 0 -0.051164 2.753840 0.336276 16 6 0 0.885910 0.765855 0.388409 17 16 0 -1.803102 -0.272823 -0.480186 18 8 0 -3.180915 -0.520027 -0.076173 19 8 0 -1.305062 1.345972 -0.326417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398288 0.000000 3 C 2.797564 2.433533 0.000000 4 C 2.426508 2.810336 1.400899 0.000000 5 C 1.399442 2.425683 2.417896 1.396737 0.000000 6 H 1.088778 2.158032 3.886053 3.410832 2.159391 7 H 2.160220 1.089165 3.422909 3.899470 3.412275 8 H 3.412302 3.898296 2.163530 1.088059 2.159118 9 H 2.159441 3.411109 3.404897 2.155999 1.089572 10 C 4.267469 3.761510 1.480098 2.521216 3.783913 11 H 4.851948 4.603509 2.180004 2.686987 4.070745 12 H 4.868578 4.187124 2.169873 3.301045 4.514790 13 C 3.809941 2.547082 2.481890 3.777243 4.286809 14 H 4.539975 3.323081 2.850856 4.206383 4.889522 15 H 4.089746 2.711335 3.438215 4.613260 4.863159 16 C 2.417972 1.398013 1.411709 2.435081 2.796006 17 S 4.904320 4.210666 2.638484 3.684711 4.687191 18 O 6.316027 5.576024 3.844422 4.889891 6.024689 19 O 4.516050 3.440743 2.871007 4.127284 4.792429 6 7 8 9 10 6 H 0.000000 7 H 2.485919 0.000000 8 H 4.308373 4.987388 0.000000 9 H 2.484404 4.309289 2.484130 0.000000 10 C 5.353785 4.630870 2.758181 4.665065 0.000000 11 H 5.920882 5.557278 2.465685 4.763810 1.102378 12 H 5.946789 4.936979 3.546006 5.429607 1.105357 13 C 4.691536 2.783750 4.641957 5.373702 2.770735 14 H 5.455348 3.568809 4.951264 5.968434 2.790575 15 H 4.783220 2.496192 5.563102 5.931604 3.869202 16 C 3.404334 2.161845 3.423382 3.885343 2.472659 17 S 5.902122 4.862902 4.036937 5.581961 1.853644 18 O 7.334108 6.180598 5.047126 6.887018 2.639323 19 O 5.412186 3.758675 4.833304 5.820453 2.696827 11 12 13 14 15 11 H 0.000000 12 H 1.748643 0.000000 13 C 3.871174 2.785009 0.000000 14 H 3.850026 2.364005 1.105335 0.000000 15 H 4.966112 3.867786 1.107806 1.802542 0.000000 16 C 3.432209 2.837275 1.503618 2.189855 2.198388 17 S 2.451390 2.474994 2.725380 3.086533 3.591181 18 O 2.918640 2.854467 3.724574 3.744154 4.547929 19 O 3.677963 2.966108 1.437320 2.086699 1.998378 16 17 18 19 16 C 0.000000 17 S 3.010663 0.000000 18 O 4.290501 1.456951 0.000000 19 O 2.376525 1.700642 2.657706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126144 0.7347774 0.6062635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1147403732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000393 -0.000191 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728397455673E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999429 0.000202879 0.001967109 2 6 -0.000341990 -0.000139928 -0.000487715 3 6 -0.000017636 -0.000587004 -0.001853526 4 6 0.000618044 -0.000282538 -0.000682462 5 6 0.001458928 0.000087927 0.001664556 6 1 0.000122014 0.000042915 0.000355676 7 1 -0.000057084 -0.000007441 -0.000055685 8 1 0.000062182 -0.000027944 -0.000083915 9 1 0.000188558 0.000045788 0.000293696 10 6 0.000420789 -0.001473252 -0.001191161 11 1 0.000072992 -0.000128424 -0.000164804 12 1 0.000095535 -0.000210228 -0.000058084 13 6 -0.000494538 -0.000088930 -0.001295022 14 1 0.000117072 0.000041913 -0.000069628 15 1 -0.000033940 -0.000028541 -0.000164220 16 6 -0.000818343 -0.000415970 -0.002122466 17 16 0.000678149 -0.001922051 0.000150984 18 8 0.000164186 0.004348980 0.002329108 19 8 -0.003234346 0.000541851 0.001467558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348980 RMS 0.001090897 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005362863 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.91561 # 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 3.078769 0.253695 -0.495491 2 6 0 2.123071 1.194681 -0.099524 3 6 0 0.616766 -0.617355 0.504880 4 6 0 1.596742 -1.554258 0.153028 5 6 0 2.815029 -1.114751 -0.370033 6 1 0 4.029146 0.587509 -0.908866 7 1 0 2.334719 2.259011 -0.193278 8 1 0 1.401512 -2.618952 0.263589 9 1 0 3.562269 -1.842361 -0.685271 10 6 0 -0.762756 -1.019502 0.859177 11 1 0 -0.925669 -2.109483 0.888658 12 1 0 -1.080465 -0.660607 1.855406 13 6 0 -0.272741 1.701067 0.598909 14 1 0 -0.664309 1.671197 1.632453 15 1 0 -0.053020 2.752154 0.325715 16 6 0 0.881910 0.763434 0.377293 17 16 0 -1.802670 -0.276200 -0.479903 18 8 0 -3.181375 -0.503163 -0.066573 19 8 0 -1.317425 1.347667 -0.320965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398428 0.000000 3 C 2.796592 2.432639 0.000000 4 C 2.426041 2.810244 1.400692 0.000000 5 C 1.399265 2.425996 2.417692 1.396776 0.000000 6 H 1.088819 2.157965 3.885190 3.410479 2.159191 7 H 2.160147 1.089212 3.422318 3.899430 3.412361 8 H 3.411963 3.898242 2.163432 1.088077 2.159196 9 H 2.159453 3.411453 3.404861 2.156164 1.089568 10 C 4.267724 3.761611 1.479977 2.520286 3.784254 11 H 4.851392 4.603132 2.180101 2.685514 4.070212 12 H 4.864348 4.186465 2.169420 3.296079 4.509290 13 C 3.811196 2.546400 2.484984 3.780333 4.289756 14 H 4.533000 3.316067 2.854828 4.207684 4.886435 15 H 4.089594 2.709599 3.440102 4.614837 4.864435 16 C 2.418217 1.397788 1.411792 2.435770 2.796967 17 S 4.910140 4.209468 2.634361 3.686466 4.694506 18 O 6.320301 5.569642 3.842587 4.897287 6.035146 19 O 4.533625 3.451008 2.878268 4.139832 4.810726 6 7 8 9 10 6 H 0.000000 7 H 2.485370 0.000000 8 H 4.308190 4.987396 0.000000 9 H 2.484398 4.309313 2.484411 0.000000 10 C 5.354510 4.631486 2.756269 4.665646 0.000000 11 H 5.920730 5.557378 2.462934 4.763422 1.102482 12 H 5.941978 4.938092 3.539661 5.422781 1.105539 13 C 4.692507 2.781673 4.645226 5.377016 2.776572 14 H 5.446209 3.559914 4.954471 5.964972 2.801341 15 H 4.782672 2.492758 5.564917 5.933125 3.874752 16 C 3.404445 2.161702 3.423952 3.886326 2.473055 17 S 5.911013 4.860805 4.038322 5.592638 1.851230 18 O 7.341023 6.170328 5.058500 6.903112 2.640707 19 O 5.432245 3.766298 4.844418 5.841267 2.702570 11 12 13 14 15 11 H 0.000000 12 H 1.748657 0.000000 13 C 3.876927 2.794407 0.000000 14 H 3.862004 2.379118 1.105636 0.000000 15 H 4.971311 3.878471 1.108014 1.802694 0.000000 16 C 3.432563 2.839652 1.503824 2.188665 2.198127 17 S 2.450105 2.474473 2.722885 3.090351 3.589042 18 O 2.929323 2.851774 3.709670 3.734990 4.531841 19 O 3.683551 2.970843 1.436114 2.084963 1.997373 16 17 18 19 16 C 0.000000 17 S 3.003763 0.000000 18 O 4.279202 1.457114 0.000000 19 O 2.380329 1.702254 2.639053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206736 0.7339640 0.6050234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0933192962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733972781014E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.000991385 0.000252257 0.001727817 2 6 -0.000187863 -0.000124215 -0.000453735 3 6 0.000076050 -0.000548281 -0.001607383 4 6 0.000721248 -0.000211699 -0.000541844 5 6 0.001426307 0.000140157 0.001536985 6 1 0.000106060 0.000045017 0.000311227 7 1 -0.000048095 -0.000007201 -0.000058622 8 1 0.000073821 -0.000021755 -0.000071286 9 1 0.000172871 0.000049863 0.000268716 10 6 0.000360537 -0.001212804 -0.001183436 11 1 0.000059323 -0.000103532 -0.000161053 12 1 0.000085670 -0.000179065 -0.000064319 13 6 -0.000325687 -0.000190888 -0.001111500 14 1 0.000103232 0.000021863 -0.000066650 15 1 -0.000025444 -0.000033692 -0.000138012 16 6 -0.000555215 -0.000408423 -0.001785294 17 16 -0.000389291 -0.001270629 0.000170775 18 8 -0.000156718 0.003539477 0.002096039 19 8 -0.002488193 0.000263552 0.001131577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539477 RMS 0.000909298 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006374568 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.18446 # 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 3.085449 0.255293 -0.484701 2 6 0 2.122101 1.194210 -0.102265 3 6 0 0.617318 -0.620746 0.494741 4 6 0 1.601553 -1.555630 0.149924 5 6 0 2.824516 -1.113626 -0.360159 6 1 0 4.039810 0.591423 -0.886928 7 1 0 2.331226 2.258936 -0.197684 8 1 0 1.407499 -2.620750 0.258584 9 1 0 3.577450 -1.839577 -0.665514 10 6 0 -0.760491 -1.026931 0.851136 11 1 0 -0.921358 -2.117418 0.875794 12 1 0 -1.074306 -0.673840 1.850881 13 6 0 -0.274279 1.699566 0.592054 14 1 0 -0.657073 1.672439 1.629246 15 1 0 -0.054469 2.749936 0.315443 16 6 0 0.878772 0.760726 0.366334 17 16 0 -1.804482 -0.278688 -0.479503 18 8 0 -3.183236 -0.487337 -0.056289 19 8 0 -1.328367 1.348521 -0.316252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398521 0.000000 3 C 2.796143 2.432047 0.000000 4 C 2.425724 2.810016 1.400581 0.000000 5 C 1.399120 2.426109 2.417748 1.396849 0.000000 6 H 1.088841 2.157928 3.884818 3.410277 2.159078 7 H 2.160050 1.089256 3.421915 3.899252 3.412317 8 H 3.411687 3.898050 2.163370 1.088092 2.159213 9 H 2.159453 3.411621 3.405014 2.156324 1.089567 10 C 4.268467 3.761885 1.479987 2.520015 3.785106 11 H 4.851309 4.602839 2.180081 2.684692 4.070226 12 H 4.860225 4.185858 2.168762 3.291054 4.503656 13 C 3.812230 2.545604 2.487622 3.782926 4.292236 14 H 4.525875 3.309176 2.858299 4.208351 4.882760 15 H 4.089322 2.707807 3.441648 4.616027 4.865398 16 C 2.418501 1.397627 1.411847 2.436135 2.797661 17 S 4.919002 4.210676 2.632731 3.691590 4.705208 18 O 6.327041 5.565637 3.842609 4.906932 6.047946 19 O 4.550307 3.460539 2.884686 4.151608 4.828098 6 7 8 9 10 6 H 0.000000 7 H 2.484938 0.000000 8 H 4.308052 4.987262 0.000000 9 H 2.484464 4.309263 2.484527 0.000000 10 C 5.355635 4.632025 2.755279 4.666728 0.000000 11 H 5.920995 5.557349 2.461273 4.763622 1.102565 12 H 5.937227 4.939174 3.533444 5.415720 1.105733 13 C 4.693264 2.779431 4.648087 5.379854 2.781602 14 H 5.436951 3.551279 4.957080 5.960819 2.811182 15 H 4.782049 2.489161 5.566403 5.934369 3.879452 16 C 3.404628 2.161567 3.424258 3.887049 2.473446 17 S 5.922739 4.860354 4.043124 5.606796 1.849428 18 O 7.350243 6.162086 5.072026 6.921458 2.642777 19 O 5.451256 3.773001 4.854947 5.861143 2.707037 11 12 13 14 15 11 H 0.000000 12 H 1.748744 0.000000 13 C 3.881828 2.803167 0.000000 14 H 3.873054 2.393372 1.105909 0.000000 15 H 4.975602 3.888428 1.108200 1.802834 0.000000 16 C 3.432744 2.841896 1.503960 2.187461 2.197836 17 S 2.449013 2.473862 2.720890 3.093584 3.587066 18 O 2.939734 2.849503 3.696610 3.726548 4.517444 19 O 3.687732 2.975056 1.435046 2.083392 1.996451 16 17 18 19 16 C 0.000000 17 S 2.999279 0.000000 18 O 4.270385 1.457260 0.000000 19 O 2.383882 1.703275 2.622689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297878 0.7325394 0.6034113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0500496214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738729608711E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.000947584 0.000275882 0.001508640 2 6 -0.000055066 -0.000104649 -0.000382515 3 6 0.000122863 -0.000494712 -0.001431732 4 6 0.000759696 -0.000149202 -0.000416407 5 6 0.001346916 0.000170605 0.001422024 6 1 0.000091050 0.000044359 0.000268631 7 1 -0.000036168 -0.000006745 -0.000051508 8 1 0.000079071 -0.000015982 -0.000056362 9 1 0.000154215 0.000052165 0.000247522 10 6 0.000296327 -0.001011375 -0.001193321 11 1 0.000048198 -0.000083486 -0.000162804 12 1 0.000076752 -0.000159586 -0.000070937 13 6 -0.000185415 -0.000240326 -0.000948762 14 1 0.000089253 0.000007017 -0.000061920 15 1 -0.000017071 -0.000033927 -0.000113818 16 6 -0.000350468 -0.000379808 -0.001505012 17 16 -0.001156533 -0.000755602 0.000198384 18 8 -0.000375880 0.002792340 0.001947834 19 8 -0.001835327 0.000093032 0.000802064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792340 RMS 0.000776863 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007326851 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45327 # 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 3.092740 0.257221 -0.473839 2 6 0 2.121886 1.193832 -0.104793 3 6 0 0.618177 -0.624182 0.484274 4 6 0 1.607185 -1.556801 0.147214 5 6 0 2.834724 -1.112169 -0.349665 6 1 0 4.050759 0.595713 -0.865261 7 1 0 2.328303 2.258975 -0.201862 8 1 0 1.414595 -2.622378 0.254112 9 1 0 3.593382 -1.836421 -0.644713 10 6 0 -0.758344 -1.034128 0.841785 11 1 0 -0.917277 -2.125096 0.860743 12 1 0 -1.068066 -0.687573 1.845312 13 6 0 -0.275140 1.697614 0.585292 14 1 0 -0.649943 1.672702 1.625704 15 1 0 -0.055426 2.747401 0.305766 16 6 0 0.876502 0.757884 0.355699 17 16 0 -1.808413 -0.280239 -0.478992 18 8 0 -3.186291 -0.473126 -0.045088 19 8 0 -1.337547 1.348730 -0.312645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.796125 2.431731 0.000000 4 C 2.425543 2.809699 1.400545 0.000000 5 C 1.399007 2.426054 2.417988 1.396939 0.000000 6 H 1.088847 2.157918 3.884844 3.410202 2.159037 7 H 2.159943 1.089294 3.421682 3.898976 3.412172 8 H 3.411477 3.897759 2.163341 1.088104 2.159176 9 H 2.159439 3.411633 3.405287 2.156459 1.089567 10 C 4.269578 3.762385 1.480094 2.520187 3.786262 11 H 4.851472 4.602614 2.179929 2.684212 4.070457 12 H 4.856275 4.185498 2.167916 3.285737 4.497775 13 C 3.813018 2.544750 2.489771 3.785008 4.294215 14 H 4.518776 3.302570 2.861234 4.208355 4.878574 15 H 4.088977 2.706072 3.442844 4.616879 4.866091 16 C 2.418783 1.397528 1.411868 2.436213 2.798084 17 S 4.930537 4.214281 2.633347 3.699737 4.718851 18 O 6.335886 5.564086 3.844088 4.918205 6.062488 19 O 4.565612 3.469132 2.890038 4.162335 4.844093 6 7 8 9 10 6 H 0.000000 7 H 2.484632 0.000000 8 H 4.307954 4.987021 0.000000 9 H 2.484574 4.309154 2.484498 0.000000 10 C 5.357038 4.632615 2.754916 4.668069 0.000000 11 H 5.921425 5.557248 2.460268 4.764009 1.102647 12 H 5.932656 4.940485 3.526896 5.408251 1.105937 13 C 4.693793 2.777167 4.650507 5.382173 2.785981 14 H 5.427836 3.543115 4.958961 5.956051 2.820143 15 H 4.781404 2.485641 5.567599 5.935372 3.883474 16 C 3.404843 2.161452 3.424330 3.887503 2.473926 17 S 5.936868 4.861772 4.051029 5.623927 1.848093 18 O 7.361385 6.156273 5.086939 6.941332 2.645032 19 O 5.468662 3.778793 4.864689 5.879585 2.710388 11 12 13 14 15 11 H 0.000000 12 H 1.748882 0.000000 13 C 3.886043 2.811673 0.000000 14 H 3.883285 2.407063 1.106144 0.000000 15 H 4.979158 3.898037 1.108360 1.802960 0.000000 16 C 3.432825 2.844229 1.504023 2.186283 2.197535 17 S 2.447961 2.473141 2.719472 3.096090 3.585445 18 O 2.949230 2.847188 3.685687 3.718761 4.505242 19 O 3.690655 2.979251 1.434127 2.082055 1.995632 16 17 18 19 16 C 0.000000 17 S 2.997195 0.000000 18 O 4.264071 1.457403 0.000000 19 O 2.387006 1.703798 2.609330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396203 0.7306116 0.6014878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9875077030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742856013720E-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 0.000884273 0.000276996 0.001324388 2 6 0.000047250 -0.000085800 -0.000293609 3 6 0.000144168 -0.000434429 -0.001290199 4 6 0.000749281 -0.000098629 -0.000318115 5 6 0.001237768 0.000180577 0.001309097 6 1 0.000078571 0.000041756 0.000231560 7 1 -0.000024326 -0.000005901 -0.000040058 8 1 0.000078520 -0.000011116 -0.000043581 9 1 0.000134424 0.000052301 0.000226996 10 6 0.000239355 -0.000856910 -0.001202115 11 1 0.000039743 -0.000066717 -0.000166218 12 1 0.000068050 -0.000147334 -0.000077572 13 6 -0.000084863 -0.000256159 -0.000814753 14 1 0.000074655 -0.000003348 -0.000056266 15 1 -0.000010336 -0.000031305 -0.000093332 16 6 -0.000200585 -0.000338839 -0.001269433 17 16 -0.001649628 -0.000364503 0.000204110 18 8 -0.000493805 0.002152791 0.001872247 19 8 -0.001312514 -0.000003431 0.000496852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152791 RMS 0.000685067 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008104529 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.72209 # 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 3.100379 0.259352 -0.463014 2 6 0 2.122406 1.193553 -0.106854 3 6 0 0.619234 -0.627515 0.473609 4 6 0 1.613299 -1.557763 0.144874 5 6 0 2.845239 -1.110491 -0.338812 6 1 0 4.061719 0.600157 -0.844137 7 1 0 2.326159 2.259113 -0.205317 8 1 0 1.422326 -2.623799 0.250188 9 1 0 3.609479 -1.833057 -0.623395 10 6 0 -0.756357 -1.041069 0.831194 11 1 0 -0.913436 -2.132498 0.843483 12 1 0 -1.061974 -0.701912 1.838733 13 6 0 -0.275447 1.695385 0.578677 14 1 0 -0.643290 1.672095 1.621814 15 1 0 -0.055938 2.744741 0.296850 16 6 0 0.875010 0.755060 0.345579 17 16 0 -1.814113 -0.280897 -0.478441 18 8 0 -3.190151 -0.460830 -0.032780 19 8 0 -1.344895 1.348488 -0.310414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.796404 2.431615 0.000000 4 C 2.425457 2.809324 1.400569 0.000000 5 C 1.398926 2.425884 2.418345 1.397026 0.000000 6 H 1.088842 2.157925 3.885143 3.410209 2.159050 7 H 2.159830 1.089324 3.421572 3.898634 3.411964 8 H 3.411316 3.897406 2.163336 1.088115 2.159098 9 H 2.159417 3.411535 3.405630 2.156562 1.089565 10 C 4.270887 3.763077 1.480252 2.520571 3.787509 11 H 4.851658 4.602401 2.179646 2.683796 4.070621 12 H 4.852551 4.185496 2.166924 3.280050 4.491654 13 C 3.813596 2.543912 2.491457 3.786624 4.295743 14 H 4.511919 3.296418 2.863660 4.207794 4.874082 15 H 4.088629 2.704504 3.443720 4.617466 4.866591 16 C 2.419053 1.397487 1.411852 2.436084 2.798299 17 S 4.944122 4.219984 2.635853 3.710264 4.734690 18 O 6.346221 5.564686 3.846508 4.930309 6.077964 19 O 4.579297 3.476725 2.894319 4.171869 4.858457 6 7 8 9 10 6 H 0.000000 7 H 2.484430 0.000000 8 H 4.307881 4.986705 0.000000 9 H 2.484709 4.309009 2.484363 0.000000 10 C 5.358564 4.633299 2.754861 4.669432 0.000000 11 H 5.921793 5.557085 2.459504 4.764258 1.102742 12 H 5.928356 4.942191 3.519783 5.400374 1.106149 13 C 4.694138 2.775030 4.652492 5.384007 2.789842 14 H 5.419140 3.535623 4.960124 5.950891 2.828272 15 H 4.780814 2.482416 5.568542 5.936191 3.886961 16 C 3.405075 2.161364 3.424229 3.887748 2.474522 17 S 5.952763 4.864987 4.061358 5.643188 1.847121 18 O 7.373846 6.152847 5.102298 6.961810 2.646976 19 O 5.484189 3.783771 4.873484 5.896271 2.712864 11 12 13 14 15 11 H 0.000000 12 H 1.749047 0.000000 13 C 3.889709 2.820176 0.000000 14 H 3.892776 2.420384 1.106339 0.000000 15 H 4.982124 3.907547 1.108494 1.803076 0.000000 16 C 3.432847 2.846785 1.504027 2.185169 2.197241 17 S 2.446861 2.472300 2.718581 3.097754 3.584235 18 O 2.957319 2.844261 3.676770 3.711273 4.495290 19 O 3.692545 2.983793 1.433367 2.080980 1.994919 16 17 18 19 16 C 0.000000 17 S 2.997265 0.000000 18 O 4.259938 1.457556 0.000000 19 O 2.389657 1.703905 2.599169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497935 0.7283335 0.5993509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9106773661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746510275241E-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 0.000812550 0.000263732 0.001178594 2 6 0.000117111 -0.000068996 -0.000200481 3 6 0.000150521 -0.000375079 -0.001167425 4 6 0.000706544 -0.000061062 -0.000250014 5 6 0.001114708 0.000176781 0.001195263 6 1 0.000068620 0.000038149 0.000201583 7 1 -0.000014308 -0.000004719 -0.000027509 8 1 0.000073925 -0.000007380 -0.000034633 9 1 0.000115554 0.000050345 0.000206030 10 6 0.000192597 -0.000738544 -0.001198887 11 1 0.000033532 -0.000052385 -0.000168389 12 1 0.000059598 -0.000138764 -0.000083386 13 6 -0.000023080 -0.000252307 -0.000710835 14 1 0.000059986 -0.000010038 -0.000050674 15 1 -0.000005619 -0.000027497 -0.000077021 16 6 -0.000098412 -0.000294266 -0.001072362 17 16 -0.001918767 -0.000087087 0.000187437 18 8 -0.000525023 0.001644628 0.001843917 19 8 -0.000920039 -0.000055510 0.000228793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918767 RMS 0.000621287 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008693980 at pt 36 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.99099 # 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 3.108124 0.261577 -0.452254 2 6 0 2.123549 1.193374 -0.108269 3 6 0 0.620404 -0.630653 0.462910 4 6 0 1.619576 -1.558534 0.142794 5 6 0 2.855692 -1.108699 -0.327889 6 1 0 4.072486 0.604595 -0.823601 7 1 0 2.324832 2.259333 -0.207728 8 1 0 1.430230 -2.625015 0.246633 9 1 0 3.625229 -1.829625 -0.602148 10 6 0 -0.754540 -1.047744 0.819568 11 1 0 -0.909822 -2.139601 0.824289 12 1 0 -1.056216 -0.716804 1.831258 13 6 0 -0.275391 1.693017 0.572206 14 1 0 -0.637441 1.670789 1.617558 15 1 0 -0.056126 2.742089 0.288697 16 6 0 0.874138 0.752362 0.336107 17 16 0 -1.821116 -0.280804 -0.477925 18 8 0 -3.194373 -0.450402 -0.019266 19 8 0 -1.350556 1.347937 -0.309690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.796846 2.431617 0.000000 4 C 2.425420 2.808918 1.400636 0.000000 5 C 1.398872 2.425655 2.418760 1.397096 0.000000 6 H 1.088831 2.157942 3.885590 3.410251 2.159095 7 H 2.159715 1.089347 3.421528 3.898252 3.411728 8 H 3.411185 3.897016 2.163348 1.088124 2.158988 9 H 2.159396 3.411375 3.406002 2.156635 1.089559 10 C 4.272239 3.763892 1.480419 2.520982 3.788686 11 H 4.851712 4.602144 2.179246 2.683268 4.070549 12 H 4.849060 4.185863 2.165838 3.274031 4.485367 13 C 3.814016 2.543149 2.492757 3.787860 4.296913 14 H 4.505470 3.290816 2.865663 4.206850 4.869527 15 H 4.088328 2.703162 3.444333 4.617859 4.866973 16 C 2.419313 1.397494 1.411804 2.435835 2.798391 17 S 4.959056 4.227319 2.639808 3.722398 4.751889 18 O 6.357347 5.566885 3.849352 4.942502 6.093594 19 O 4.591332 3.483370 2.897657 4.180192 4.871130 6 7 8 9 10 6 H 0.000000 7 H 2.484301 0.000000 8 H 4.307817 4.986343 0.000000 9 H 2.484855 4.308849 2.484168 0.000000 10 C 5.360075 4.634073 2.754861 4.670651 0.000000 11 H 5.921955 5.556858 2.458691 4.764189 1.102854 12 H 5.924352 4.944325 3.512082 5.392194 1.106366 13 C 4.694356 2.773116 4.654089 5.385439 2.793304 14 H 5.411047 3.528897 4.960709 5.945615 2.835653 15 H 4.780326 2.479607 5.569275 5.936880 3.890044 16 C 3.405317 2.161304 3.424021 3.887863 2.475219 17 S 5.969754 4.869722 4.073274 5.663651 1.846421 18 O 7.386962 6.151407 5.117284 6.982046 2.648254 19 O 5.497822 3.788076 4.881251 5.911080 2.714728 11 12 13 14 15 11 H 0.000000 12 H 1.749219 0.000000 13 C 3.892944 2.828805 0.000000 14 H 3.901608 2.433443 1.106497 0.000000 15 H 4.984632 3.917093 1.108605 1.803187 0.000000 16 C 3.432825 2.849595 1.503992 2.184146 2.196964 17 S 2.445679 2.471335 2.718089 3.098525 3.583403 18 O 2.963807 2.840269 3.669406 3.703586 4.487252 19 O 3.693654 2.988888 1.432760 2.080157 1.994311 16 17 18 19 16 C 0.000000 17 S 2.999079 0.000000 18 O 4.257430 1.457726 0.000000 19 O 2.391867 1.703680 2.591916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599915 0.7258655 0.5971085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8257099748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749808956870E-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 0.000739183 0.000244686 0.001066484 2 6 0.000158839 -0.000054143 -0.000111209 3 6 0.000147379 -0.000321420 -0.001058347 4 6 0.000646540 -0.000034974 -0.000209206 5 6 0.000989987 0.000166414 0.001082207 6 1 0.000060421 0.000034320 0.000178421 7 1 -0.000006691 -0.000003371 -0.000015396 8 1 0.000067202 -0.000004726 -0.000029538 9 1 0.000098853 0.000046878 0.000184914 10 6 0.000155564 -0.000647439 -0.001179305 11 1 0.000029027 -0.000040258 -0.000167905 12 1 0.000051793 -0.000131711 -0.000087587 13 6 0.000008178 -0.000238360 -0.000633253 14 1 0.000046085 -0.000013909 -0.000045967 15 1 -0.000002713 -0.000023620 -0.000064585 16 6 -0.000033497 -0.000252104 -0.000908626 17 16 -0.002026821 0.000092401 0.000160744 18 8 -0.000494033 0.001266754 0.001835296 19 8 -0.000635296 -0.000085418 0.000002858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026821 RMS 0.000573997 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009180326 at pt 36 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 = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 7.25999 # 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 3.115794 0.263834 -0.441533 2 6 0 2.125165 1.193289 -0.108932 3 6 0 0.621619 -0.633561 0.452309 4 6 0 1.625772 -1.559147 0.140825 5 6 0 2.865821 -1.106858 -0.317138 6 1 0 4.082937 0.608950 -0.803544 7 1 0 2.324243 2.259632 -0.208918 8 1 0 1.437965 -2.626052 0.243178 9 1 0 3.640290 -1.826203 -0.581450 10 6 0 -0.752882 -1.054173 0.807164 11 1 0 -0.906408 -2.146409 0.803584 12 1 0 -1.050887 -0.732134 1.823049 13 6 0 -0.275161 1.690609 0.565833 14 1 0 -0.632607 1.668976 1.612914 15 1 0 -0.056126 2.739519 0.281196 16 6 0 0.873712 0.749844 0.327340 17 16 0 -1.828977 -0.280153 -0.477484 18 8 0 -3.198581 -0.441543 -0.004561 19 8 0 -1.354771 1.347154 -0.310483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.797353 2.431672 0.000000 4 C 2.425400 2.808501 1.400734 0.000000 5 C 1.398842 2.425407 2.419195 1.397146 0.000000 6 H 1.088817 2.157964 3.886094 3.410298 2.159157 7 H 2.159600 1.089365 3.421508 3.897852 3.411491 8 H 3.411067 3.896613 2.163371 1.088133 2.158859 9 H 2.159381 3.411189 3.406381 2.156684 1.089550 10 C 4.273528 3.764767 1.480570 2.521310 3.789702 11 H 4.851566 4.601816 2.178754 2.682548 4.070184 12 H 4.845773 4.186539 2.164698 3.267771 4.478997 13 C 3.814322 2.542479 2.493766 3.788812 4.297817 14 H 4.499520 3.285778 2.867362 4.205722 4.865116 15 H 4.088084 2.702047 3.444748 4.618118 4.867278 16 C 2.419567 1.397538 1.411729 2.435533 2.798427 17 S 4.974733 4.235812 2.644774 3.735428 4.769725 18 O 6.368660 5.570085 3.852211 4.954247 6.108791 19 O 4.601816 3.489162 2.900207 4.187350 4.882173 6 7 8 9 10 6 H 0.000000 7 H 2.484217 0.000000 8 H 4.307753 4.985958 0.000000 9 H 2.485001 4.308689 2.483950 0.000000 10 C 5.361483 4.634913 2.754758 4.671642 0.000000 11 H 5.921860 5.556570 2.457681 4.763750 1.102979 12 H 5.920612 4.946823 3.503898 5.383841 1.106589 13 C 4.694486 2.771449 4.655370 5.386556 2.796477 14 H 5.403636 3.522912 4.960918 5.940468 2.842400 15 H 4.779940 2.477229 5.569838 5.937463 3.892840 16 C 3.405565 2.161267 3.423760 3.887914 2.475988 17 S 5.987282 4.875640 4.086013 5.684537 1.845916 18 O 7.400163 6.151398 5.131376 7.001446 2.648709 19 O 5.509694 3.791844 4.887973 5.924040 2.716206 11 12 13 14 15 11 H 0.000000 12 H 1.749388 0.000000 13 C 3.895858 2.837610 0.000000 14 H 3.909878 2.446313 1.106623 0.000000 15 H 4.986799 3.926733 1.108695 1.803293 0.000000 16 C 3.432771 2.852628 1.503937 2.183232 2.196710 17 S 2.444418 2.470256 2.717859 3.098414 3.582877 18 O 2.968792 2.834994 3.663032 3.695232 4.480606 19 O 3.694206 2.994619 1.432288 2.079554 1.993801 16 17 18 19 16 C 0.000000 17 S 3.002192 0.000000 18 O 4.255953 1.457916 0.000000 19 O 2.393686 1.703199 2.587018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700073 0.7233397 0.5948519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7382649249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752830070919E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000668147 0.000225582 0.000980002 2 6 0.000179400 -0.000040779 -0.000029843 3 6 0.000138392 -0.000275366 -0.000961213 4 6 0.000580593 -0.000017445 -0.000189774 5 6 0.000871466 0.000154598 0.000972702 6 1 0.000053276 0.000030761 0.000160783 7 1 -0.000001339 -0.000002039 -0.000004339 8 1 0.000059827 -0.000002921 -0.000027544 9 1 0.000084620 0.000042690 0.000164380 10 6 0.000126626 -0.000576524 -0.001143979 11 1 0.000025746 -0.000030268 -0.000164620 12 1 0.000044984 -0.000125150 -0.000089849 13 6 0.000018876 -0.000220454 -0.000575924 14 1 0.000033541 -0.000015775 -0.000042460 15 1 -0.000001197 -0.000020225 -0.000055342 16 6 0.000005323 -0.000215127 -0.000772566 17 16 -0.002031607 0.000194260 0.000136106 18 8 -0.000426957 0.001000948 0.001826054 19 8 -0.000429718 -0.000106765 -0.000182575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031607 RMS 0.000535708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009659435 at pt 36 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52907 # 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 3.123272 0.266103 -0.430804 2 6 0 2.127112 1.193301 -0.108795 3 6 0 0.622827 -0.636245 0.441883 4 6 0 1.631735 -1.559631 0.138816 5 6 0 2.875477 -1.105001 -0.306728 6 1 0 4.093010 0.613215 -0.783808 7 1 0 2.324264 2.260013 -0.208804 8 1 0 1.445323 -2.626942 0.239554 9 1 0 3.654488 -1.822820 -0.561626 10 6 0 -0.751364 -1.060392 0.794231 11 1 0 -0.903154 -2.152944 0.781801 12 1 0 -1.045998 -0.747777 1.814282 13 6 0 -0.274905 1.688215 0.559501 14 1 0 -0.628894 1.666825 1.607865 15 1 0 -0.056056 2.737056 0.274190 16 6 0 0.873581 0.747519 0.319281 17 16 0 -1.837347 -0.279143 -0.477116 18 8 0 -3.202519 -0.433848 0.011240 19 8 0 -1.357777 1.346155 -0.312738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.797863 2.431740 0.000000 4 C 2.425377 2.808086 1.400852 0.000000 5 C 1.398829 2.425164 2.419624 1.397173 0.000000 6 H 1.088802 2.157985 3.886597 3.410333 2.159226 7 H 2.159485 1.089378 3.421490 3.897450 3.411267 8 H 3.410953 3.896209 2.163403 1.088141 2.158719 9 H 2.159375 3.411000 3.406752 2.156715 1.089539 10 C 4.274705 3.765662 1.480693 2.521502 3.790525 11 H 4.851216 4.601415 2.178196 2.681624 4.069536 12 H 4.842641 4.187438 2.163538 3.261372 4.472612 13 C 3.814540 2.541898 2.494568 3.789559 4.298525 14 H 4.494101 3.281267 2.868876 4.204589 4.860998 15 H 4.087879 2.701125 3.445020 4.618277 4.867520 16 C 2.419813 1.397609 1.411634 2.435221 2.798446 17 S 4.990709 4.245077 2.650384 3.748806 4.787669 18 O 6.379731 5.573777 3.854827 4.965247 6.123201 19 O 4.610884 3.494196 2.902094 4.193408 4.891690 6 7 8 9 10 6 H 0.000000 7 H 2.484157 0.000000 8 H 4.307683 4.985568 0.000000 9 H 2.485142 4.308538 2.483730 0.000000 10 C 5.362754 4.635802 2.754484 4.672385 0.000000 11 H 5.921521 5.556232 2.456430 4.762970 1.103116 12 H 5.917075 4.949580 3.495384 5.375428 1.106815 13 C 4.694549 2.770005 4.656408 5.387432 2.799456 14 H 5.396904 3.517571 4.960956 5.935628 2.848633 15 H 4.779625 2.475233 5.570262 5.937946 3.895447 16 C 3.405814 2.161248 3.423482 3.887941 2.476805 17 S 6.004956 4.882449 4.098987 5.705290 1.845544 18 O 7.413042 6.152288 5.144340 7.019685 2.648357 19 O 5.519981 3.795176 4.893658 5.935246 2.717459 11 12 13 14 15 11 H 0.000000 12 H 1.749547 0.000000 13 C 3.898540 2.846598 0.000000 14 H 3.917682 2.459042 1.106722 0.000000 15 H 4.988722 3.936487 1.108767 1.803393 0.000000 16 C 3.432695 2.855823 1.503874 2.182431 2.196479 17 S 2.443096 2.469080 2.717775 3.097466 3.582585 18 O 2.972564 2.828444 3.657140 3.685863 4.474820 19 O 3.694372 3.000995 1.431928 2.079138 1.993381 16 17 18 19 16 C 0.000000 17 S 3.006229 0.000000 18 O 4.255010 1.458123 0.000000 19 O 2.395156 1.702527 2.583882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797319 0.7208471 0.5926453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6525853725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755624311075E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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 0.000601646 0.000209094 0.000911429 2 6 0.000185621 -0.000028614 0.000042050 3 6 0.000126330 -0.000236790 -0.000874763 4 6 0.000515910 -0.000005670 -0.000185217 5 6 0.000763155 0.000143945 0.000868940 6 1 0.000046806 0.000027673 0.000147191 7 1 0.000002167 -0.000000841 0.000005464 8 1 0.000052702 -0.000001675 -0.000027699 9 1 0.000072668 0.000038404 0.000145020 10 6 0.000104038 -0.000520317 -0.001096224 11 1 0.000023312 -0.000022231 -0.000159045 12 1 0.000039296 -0.000118723 -0.000090312 13 6 0.000017356 -0.000202173 -0.000532834 14 1 0.000022586 -0.000016332 -0.000040066 15 1 -0.000000645 -0.000017466 -0.000048533 16 6 0.000027239 -0.000183965 -0.000658675 17 16 -0.001976410 0.000239415 0.000119971 18 8 -0.000344664 0.000822623 0.001805645 19 8 -0.000279113 -0.000126357 -0.000332341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976410 RMS 0.000502544 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010192132 at pt 71 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.79820 # 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 3.130491 0.268389 -0.420029 2 6 0 2.129272 1.193414 -0.107847 3 6 0 0.623997 -0.638726 0.431673 4 6 0 1.637384 -1.560008 0.136645 5 6 0 2.884589 -1.103130 -0.296774 6 1 0 4.102679 0.617416 -0.764252 7 1 0 2.324761 2.260488 -0.207366 8 1 0 1.452207 -2.627715 0.235540 9 1 0 3.667759 -1.819473 -0.542878 10 6 0 -0.749964 -1.066441 0.780986 11 1 0 -0.900017 -2.159233 0.759321 12 1 0 -1.041511 -0.763625 1.805119 13 6 0 -0.274723 1.685861 0.553161 14 1 0 -0.626333 1.664470 1.602405 15 1 0 -0.056002 2.734700 0.267530 16 6 0 0.873634 0.745377 0.311907 17 16 0 -1.845981 -0.277946 -0.476797 18 8 0 -3.206039 -0.426917 0.027991 19 8 0 -1.359768 1.344922 -0.316370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398416 0.000000 3 C 2.798350 2.431804 0.000000 4 C 2.425344 2.807680 1.400984 0.000000 5 C 1.398830 2.424936 2.420038 1.397180 0.000000 6 H 1.088788 2.158003 3.887076 3.410348 2.159296 7 H 2.159372 1.089388 3.421463 3.897053 3.411060 8 H 3.410839 3.895813 2.163441 1.088149 2.158572 9 H 2.159379 3.410818 3.407110 2.156733 1.089527 10 C 4.275762 3.766559 1.480787 2.521549 3.791159 11 H 4.850692 4.600959 2.177594 2.680522 4.068653 12 H 4.839622 4.188473 2.162376 3.254921 4.466260 13 C 3.814683 2.541383 2.495227 3.790159 4.299083 14 H 4.489210 3.277227 2.870305 4.203585 4.857270 15 H 4.087685 2.700351 3.445192 4.618355 4.867696 16 C 2.420052 1.397697 1.411525 2.434919 2.798466 17 S 5.006694 4.254841 2.656365 3.762157 4.805376 18 O 6.390289 5.577587 3.857072 4.975384 6.136652 19 O 4.618668 3.498549 2.903403 4.198423 4.899787 6 7 8 9 10 6 H 0.000000 7 H 2.484110 0.000000 8 H 4.307605 4.985182 0.000000 9 H 2.485275 4.308398 2.483517 0.000000 10 C 5.363887 4.636726 2.754023 4.672895 0.000000 11 H 5.920982 5.555863 2.454951 4.761905 1.103259 12 H 5.913682 4.952488 3.486695 5.367041 1.107044 13 C 4.694551 2.768739 4.657263 5.388120 2.802306 14 H 5.390821 3.512758 4.960998 5.931216 2.854451 15 H 4.779341 2.473547 5.570567 5.938321 3.897935 16 C 3.406057 2.161244 3.423204 3.887962 2.477658 17 S 6.022530 4.889922 4.111798 5.725557 1.845263 18 O 7.425338 6.153641 5.156146 7.036633 2.647319 19 O 5.528852 3.798145 4.898331 5.944807 2.718588 11 12 13 14 15 11 H 0.000000 12 H 1.749696 0.000000 13 C 3.901056 2.855756 0.000000 14 H 3.925098 2.471661 1.106797 0.000000 15 H 4.990471 3.946351 1.108823 1.803486 0.000000 16 C 3.432605 2.859117 1.503808 2.181747 2.196269 17 S 2.441736 2.467833 2.717757 3.095740 3.582470 18 O 2.975482 2.820769 3.651335 3.675264 4.469445 19 O 3.694263 3.007985 1.431659 2.078879 1.993046 16 17 18 19 16 C 0.000000 17 S 3.010906 0.000000 18 O 4.254247 1.458342 0.000000 19 O 2.396304 1.701717 2.581998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891201 0.7184419 0.5905290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5714156872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758225826949E-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 0.000540724 0.000195596 0.000854838 2 6 0.000182642 -0.000017504 0.000104266 3 6 0.000113179 -0.000204850 -0.000797739 4 6 0.000456121 0.000002469 -0.000189770 5 6 0.000666633 0.000135455 0.000772278 6 1 0.000040870 0.000025065 0.000136391 7 1 0.000004280 0.000000155 0.000013985 8 1 0.000046267 -0.000000746 -0.000029151 9 1 0.000062669 0.000034378 0.000127164 10 6 0.000086265 -0.000474754 -0.001040197 11 1 0.000021447 -0.000015859 -0.000151896 12 1 0.000034674 -0.000112358 -0.000089337 13 6 0.000009346 -0.000185320 -0.000499255 14 1 0.000013220 -0.000016104 -0.000038534 15 1 -0.000000713 -0.000015308 -0.000043474 16 6 0.000038832 -0.000158067 -0.000562440 17 16 -0.001889703 0.000246388 0.000113611 18 8 -0.000260464 0.000708027 0.001771080 19 8 -0.000166290 -0.000146661 -0.000451819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889703 RMS 0.000472776 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010790562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.06736 # 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 3.137416 0.270706 -0.409185 2 6 0 2.131559 1.193631 -0.106099 3 6 0 0.625109 -0.641032 0.421702 4 6 0 1.642684 -1.560295 0.134220 5 6 0 2.893138 -1.101240 -0.287345 6 1 0 4.111936 0.621589 -0.744776 7 1 0 2.325615 2.261067 -0.204617 8 1 0 1.458588 -2.628392 0.230976 9 1 0 3.680103 -1.816149 -0.525323 10 6 0 -0.748662 -1.072356 0.767599 11 1 0 -0.896964 -2.165305 0.736453 12 1 0 -1.037367 -0.779588 1.795701 13 6 0 -0.274680 1.683551 0.546779 14 1 0 -0.624908 1.662005 1.596540 15 1 0 -0.056027 2.732435 0.261092 16 6 0 0.873794 0.743401 0.305189 17 16 0 -1.854719 -0.276700 -0.476491 18 8 0 -3.209068 -0.420411 0.045531 19 8 0 -1.360897 1.343423 -0.321281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398356 0.000000 3 C 2.798807 2.431861 0.000000 4 C 2.425300 2.807287 1.401124 0.000000 5 C 1.398840 2.424724 2.420433 1.397170 0.000000 6 H 1.088774 2.158016 3.887524 3.410346 2.159364 7 H 2.159260 1.089396 3.421428 3.896667 3.410871 8 H 3.410724 3.895429 2.163485 1.088156 2.158421 9 H 2.159389 3.410647 3.407454 2.156742 1.089514 10 C 4.276709 3.767455 1.480856 2.521466 3.791629 11 H 4.850037 4.600467 2.176967 2.679279 4.067588 12 H 4.836677 4.189573 2.161226 3.248491 4.459979 13 C 3.814760 2.540916 2.495786 3.790650 4.299523 14 H 4.484833 3.273601 2.871718 4.202805 4.853988 15 H 4.087476 2.699681 3.445289 4.618360 4.867795 16 C 2.420280 1.397797 1.411408 2.434633 2.798491 17 S 5.022508 4.264911 2.662524 3.775236 4.822633 18 O 6.400177 5.581256 3.858898 4.984646 6.149086 19 O 4.625286 3.502283 2.904187 4.202446 4.906562 6 7 8 9 10 6 H 0.000000 7 H 2.484070 0.000000 8 H 4.307519 4.984805 0.000000 9 H 2.485399 4.308269 2.483315 0.000000 10 C 5.364899 4.637682 2.753392 4.673204 0.000000 11 H 5.920296 5.555484 2.453280 4.760623 1.103404 12 H 5.910384 4.955451 3.477964 5.358743 1.107275 13 C 4.694494 2.767608 4.657983 5.388655 2.805075 14 H 5.385343 3.508365 4.961172 5.927308 2.859928 15 H 4.779054 2.472103 5.570766 5.938580 3.900350 16 C 3.406292 2.161249 3.422934 3.887983 2.478540 17 S 6.039856 4.897894 4.124193 5.745132 1.845044 18 O 7.436898 6.155129 5.166874 7.052279 2.645754 19 O 5.536451 3.800796 4.902020 5.952832 2.719646 11 12 13 14 15 11 H 0.000000 12 H 1.749838 0.000000 13 C 3.903448 2.865057 0.000000 14 H 3.932183 2.484183 1.106853 0.000000 15 H 4.992094 3.956306 1.108866 1.803571 0.000000 16 C 3.432513 2.862456 1.503742 2.181176 2.196080 17 S 2.440360 2.466539 2.717754 3.093294 3.582487 18 O 2.977894 2.812186 3.645345 3.663328 4.464143 19 O 3.693941 3.015536 1.431462 2.078752 1.992787 16 17 18 19 16 C 0.000000 17 S 3.016025 0.000000 18 O 4.253427 1.458569 0.000000 19 O 2.397151 1.700808 2.580968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981606 0.7161525 0.5885256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4963296455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760659399023E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000485538 0.000184767 0.000806177 2 6 0.000174261 -0.000007535 0.000157071 3 6 0.000100092 -0.000178200 -0.000728948 4 6 0.000402890 0.000008259 -0.000199028 5 6 0.000581765 0.000128945 0.000683488 6 1 0.000035422 0.000022851 0.000127471 7 1 0.000005386 0.000000923 0.000021280 8 1 0.000040679 0.000000034 -0.000031209 9 1 0.000054315 0.000030758 0.000110951 10 6 0.000072058 -0.000436942 -0.000979821 11 1 0.000019965 -0.000010846 -0.000143850 12 1 0.000030947 -0.000106112 -0.000087316 13 6 -0.000001616 -0.000170551 -0.000471920 14 1 0.000005332 -0.000015449 -0.000037622 15 1 -0.000001147 -0.000013653 -0.000039646 16 6 0.000044073 -0.000136779 -0.000480424 17 16 -0.001788581 0.000229859 0.000115269 18 8 -0.000181275 0.000637457 0.001723666 19 8 -0.000080102 -0.000167786 -0.000545590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788581 RMS 0.000445664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011440562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.33653 # 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 3.144029 0.273069 -0.398264 2 6 0 2.133904 1.193953 -0.103580 3 6 0 0.626153 -0.643188 0.411980 4 6 0 1.647632 -1.560501 0.131489 5 6 0 2.901130 -1.099322 -0.278482 6 1 0 4.120778 0.625766 -0.725324 7 1 0 2.326725 2.261756 -0.200598 8 1 0 1.464478 -2.628989 0.225768 9 1 0 3.691555 -1.812831 -0.509015 10 6 0 -0.747444 -1.078165 0.754203 11 1 0 -0.893967 -2.171183 0.713432 12 1 0 -1.033507 -0.795596 1.786139 13 6 0 -0.274811 1.681284 0.540333 14 1 0 -0.624575 1.659498 1.590284 15 1 0 -0.056173 2.730242 0.254785 16 6 0 0.874007 0.741570 0.299092 17 16 0 -1.863451 -0.275501 -0.476164 18 8 0 -3.211579 -0.414065 0.063700 19 8 0 -1.361281 1.341628 -0.327366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398291 0.000000 3 C 2.799237 2.431913 0.000000 4 C 2.425248 2.806909 1.401271 0.000000 5 C 1.398859 2.424528 2.420810 1.397147 0.000000 6 H 1.088761 2.158024 3.887944 3.410329 2.159430 7 H 2.159151 1.089402 3.421388 3.896293 3.410697 8 H 3.410609 3.895059 2.163533 1.088164 2.158268 9 H 2.159405 3.410484 3.407784 2.156742 1.089501 10 C 4.277567 3.768352 1.480908 2.521271 3.791963 11 H 4.849294 4.599962 2.176329 2.677931 4.066391 12 H 4.833785 4.190684 2.160095 3.242137 4.453794 13 C 3.814775 2.540477 2.496273 3.791057 4.299864 14 H 4.480947 3.270339 2.873165 4.202309 4.851182 15 H 4.087232 2.699083 3.445331 4.618293 4.867810 16 C 2.420496 1.397904 1.411286 2.434362 2.798518 17 S 5.038041 4.275156 2.668731 3.787899 4.839318 18 O 6.409315 5.584612 3.860308 4.993079 6.160510 19 O 4.630839 3.505454 2.904483 4.205527 4.912105 6 7 8 9 10 6 H 0.000000 7 H 2.484034 0.000000 8 H 4.307428 4.984441 0.000000 9 H 2.485514 4.308148 2.483121 0.000000 10 C 5.365815 4.638667 2.752617 4.673346 0.000000 11 H 5.919511 5.555111 2.451462 4.759181 1.103549 12 H 5.907146 4.958396 3.469297 5.350581 1.107506 13 C 4.694381 2.766572 4.658598 5.389066 2.807789 14 H 5.380429 3.504304 4.961569 5.923943 2.865122 15 H 4.778740 2.470841 5.570869 5.938718 3.902721 16 C 3.406517 2.161260 3.422675 3.888004 2.479448 17 S 6.056844 4.906240 4.136029 5.763901 1.844870 18 O 7.447635 6.156515 5.176647 7.066669 2.643820 19 O 5.542906 3.803170 4.904761 5.959426 2.720659 11 12 13 14 15 11 H 0.000000 12 H 1.749975 0.000000 13 C 3.905742 2.874472 0.000000 14 H 3.938979 2.496611 1.106890 0.000000 15 H 4.993618 3.966328 1.108897 1.803644 0.000000 16 C 3.432425 2.865798 1.503677 2.180715 2.195909 17 S 2.438986 2.465222 2.717729 3.090184 3.582601 18 O 2.980091 2.802920 3.638993 3.650028 4.458672 19 O 3.693438 3.023585 1.431323 2.078740 1.992600 16 17 18 19 16 C 0.000000 17 S 3.021446 0.000000 18 O 4.252401 1.458801 0.000000 19 O 2.397714 1.699829 2.580501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068559 0.7139917 0.5866465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281103817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000371 -0.000201 -0.000134 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762944375021E-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 0.000435862 0.000175670 0.000762860 2 6 0.000162675 0.000001207 0.000201012 3 6 0.000087752 -0.000155938 -0.000667383 4 6 0.000356305 0.000012522 -0.000209790 5 6 0.000507909 0.000124086 0.000602936 6 1 0.000030453 0.000020934 0.000119815 7 1 0.000005774 0.000001444 0.000027400 8 1 0.000035929 0.000000756 -0.000033405 9 1 0.000047325 0.000027586 0.000096418 10 6 0.000060500 -0.000404894 -0.000918285 11 1 0.000018729 -0.000006904 -0.000135448 12 1 0.000027933 -0.000100058 -0.000084611 13 6 -0.000013482 -0.000157891 -0.000448727 14 1 -0.000001205 -0.000014580 -0.000037140 15 1 -0.000001781 -0.000012398 -0.000036676 16 6 0.000045488 -0.000119207 -0.000410247 17 16 -0.001682859 0.000200764 0.000122317 18 8 -0.000109776 0.000595748 0.001666281 19 8 -0.000013532 -0.000188846 -0.000617328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682859 RMS 0.000420853 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012120142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.60572 # 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 3.150325 0.275486 -0.387274 2 6 0 2.136258 1.194376 -0.100331 3 6 0 0.627122 -0.645217 0.402513 4 6 0 1.652240 -1.560635 0.128426 5 6 0 2.908587 -1.097368 -0.270199 6 1 0 4.129208 0.629967 -0.705872 7 1 0 2.328008 2.262555 -0.195375 8 1 0 1.469911 -2.629517 0.219877 9 1 0 3.702167 -1.809508 -0.493966 10 6 0 -0.746298 -1.083887 0.740893 11 1 0 -0.891006 -2.176886 0.690430 12 1 0 -1.029882 -0.811595 1.776518 13 6 0 -0.275136 1.679055 0.533815 14 1 0 -0.625270 1.656995 1.583660 15 1 0 -0.056467 2.728102 0.248539 16 6 0 0.874237 0.739864 0.293580 17 16 0 -1.872109 -0.274413 -0.475791 18 8 0 -3.213564 -0.407688 0.082351 19 8 0 -1.361022 1.339517 -0.334513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398223 0.000000 3 C 2.799645 2.431964 0.000000 4 C 2.425191 2.806545 1.401421 0.000000 5 C 1.398883 2.424343 2.421171 1.397115 0.000000 6 H 1.088748 2.158028 3.888344 3.410303 2.159493 7 H 2.159044 1.089406 3.421348 3.895933 3.410535 8 H 3.410494 3.894704 2.163584 1.088171 2.158112 9 H 2.159425 3.410329 3.408101 2.156737 1.089488 10 C 4.278355 3.769253 1.480950 2.520989 3.792186 11 H 4.848498 4.599461 2.175689 2.676511 4.065105 12 H 4.830929 4.191769 2.158989 3.235899 4.447725 13 C 3.814734 2.540054 2.496708 3.791399 4.300123 14 H 4.477529 3.267396 2.874678 4.202130 4.848861 15 H 4.086942 2.698531 3.445328 4.618157 4.867737 16 C 2.420699 1.398014 1.411163 2.434103 2.798544 17 S 5.053223 4.285477 2.674897 3.800063 4.855367 18 O 6.417660 5.587538 3.861321 5.000746 6.170956 19 O 4.635428 3.508115 2.904323 4.207723 4.916513 6 7 8 9 10 6 H 0.000000 7 H 2.484002 0.000000 8 H 4.307332 4.984088 0.000000 9 H 2.485621 4.308035 2.482933 0.000000 10 C 5.366654 4.639680 2.751729 4.673354 0.000000 11 H 5.918668 5.554758 2.449536 4.757626 1.103691 12 H 5.903945 4.961269 3.460771 5.342585 1.107737 13 C 4.694215 2.765601 4.659135 5.389374 2.810467 14 H 5.376039 3.500503 4.962245 5.921139 2.870076 15 H 4.778383 2.469720 5.570883 5.938733 3.905066 16 C 3.406731 2.161276 3.422424 3.888022 2.480381 17 S 6.073438 4.914857 4.147236 5.781816 1.844727 18 O 7.457501 6.157626 5.185593 7.079872 2.641653 19 O 5.548332 3.805299 4.906603 5.964701 2.721630 11 12 13 14 15 11 H 0.000000 12 H 1.750112 0.000000 13 C 3.907954 2.883971 0.000000 14 H 3.945519 2.508953 1.106912 0.000000 15 H 4.995061 3.976394 1.108918 1.803706 0.000000 16 C 3.432347 2.869111 1.503613 2.180357 2.195753 17 S 2.437630 2.463900 2.717657 3.086468 3.582779 18 O 2.982298 2.793172 3.632172 3.635397 4.452871 19 O 3.692765 3.032060 1.431233 2.078825 1.992481 16 17 18 19 16 C 0.000000 17 S 3.027063 0.000000 18 O 4.251072 1.459036 0.000000 19 O 2.398013 1.698805 2.580390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152121 0.7119633 0.5848962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3670386036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765096539998E-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=2.18D-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 0.000391225 0.000167604 0.000723299 2 6 0.000149382 0.000008588 0.000236608 3 6 0.000076462 -0.000137210 -0.000612177 4 6 0.000315989 0.000015723 -0.000219984 5 6 0.000443976 0.000120327 0.000530739 6 1 0.000025949 0.000019226 0.000113031 7 1 0.000005661 0.000001718 0.000032410 8 1 0.000031933 0.000001467 -0.000035424 9 1 0.000041459 0.000024847 0.000083544 10 6 0.000050897 -0.000377247 -0.000857941 11 1 0.000017657 -0.000003790 -0.000127088 12 1 0.000025463 -0.000094271 -0.000081513 13 6 -0.000025074 -0.000147061 -0.000428385 14 1 -0.000006522 -0.000013614 -0.000036943 15 1 -0.000002493 -0.000011442 -0.000034326 16 6 0.000044483 -0.000104697 -0.000350202 17 16 -0.001577905 0.000166631 0.000132309 18 8 -0.000046363 0.000571886 0.001601919 19 8 0.000037822 -0.000208685 -0.000669876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601919 RMS 0.000398074 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012813136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.87492 # 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 3.156302 0.277959 -0.376227 2 6 0 2.138580 1.194895 -0.096408 3 6 0 0.628016 -0.647138 0.393301 4 6 0 1.656528 -1.560703 0.125030 5 6 0 2.915541 -1.095375 -0.262491 6 1 0 4.137229 0.634203 -0.686419 7 1 0 2.329394 2.263457 -0.189031 8 1 0 1.474928 -2.629983 0.213306 9 1 0 3.712001 -1.806173 -0.480147 10 6 0 -0.745215 -1.089539 0.727733 11 1 0 -0.888072 -2.182429 0.667562 12 1 0 -1.026451 -0.827550 1.766895 13 6 0 -0.275660 1.676858 0.527222 14 1 0 -0.626910 1.654533 1.576697 15 1 0 -0.056923 2.726000 0.242303 16 6 0 0.874458 0.738265 0.288612 17 16 0 -1.880645 -0.273472 -0.475354 18 8 0 -3.215029 -0.401154 0.101356 19 8 0 -1.360207 1.337082 -0.342603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 C 2.800037 2.432017 0.000000 4 C 2.425131 2.806195 1.401573 0.000000 5 C 1.398910 2.424168 2.421518 1.397074 0.000000 6 H 1.088736 2.158028 3.888728 3.410270 2.159555 7 H 2.158939 1.089410 3.421310 3.895585 3.410384 8 H 3.410381 3.894361 2.163639 1.088178 2.157955 9 H 2.159446 3.410178 3.408407 2.156725 1.089475 10 C 4.279090 3.770162 1.480988 2.520638 3.792322 11 H 4.847677 4.598977 2.175054 2.675047 4.063762 12 H 4.828100 4.192804 2.157909 3.229800 4.441784 13 C 3.814643 2.539637 2.497103 3.791690 4.300312 14 H 4.474546 3.264733 2.876275 4.202282 4.847017 15 H 4.086600 2.698007 3.445287 4.617953 4.867573 16 C 2.420889 1.398126 1.411040 2.433854 2.798566 17 S 5.068011 4.295797 2.680964 3.811695 4.870753 18 O 6.425196 5.589957 3.861960 5.007713 6.180471 19 O 4.639151 3.510319 2.903741 4.209101 4.919887 6 7 8 9 10 6 H 0.000000 7 H 2.483975 0.000000 8 H 4.307234 4.983748 0.000000 9 H 2.485720 4.307927 2.482747 0.000000 10 C 5.367436 4.640717 2.750752 4.673255 0.000000 11 H 5.917798 5.554434 2.447535 4.755994 1.103828 12 H 5.900768 4.964038 3.452435 5.334776 1.107967 13 C 4.694001 2.764674 4.659612 5.389595 2.813119 14 H 5.372131 3.496901 4.963229 5.918889 2.874834 15 H 4.777975 2.468705 5.570814 5.938629 3.907394 16 C 3.406933 2.161294 3.422182 3.888034 2.481337 17 S 6.089600 4.923659 4.157796 5.798870 1.844610 18 O 7.466475 6.158336 5.193834 7.091965 2.639357 19 O 5.552842 3.807218 4.907610 5.968774 2.722558 11 12 13 14 15 11 H 0.000000 12 H 1.750251 0.000000 13 C 3.910095 2.893534 0.000000 14 H 3.951837 2.521219 1.106921 0.000000 15 H 4.996432 3.986488 1.108929 1.803756 0.000000 16 C 3.432283 2.872377 1.503550 2.180096 2.195611 17 S 2.436303 2.462586 2.717521 3.082202 3.582991 18 O 2.984670 2.783111 3.624829 3.619509 4.446639 19 O 3.691924 3.040890 1.431183 2.078994 1.992425 16 17 18 19 16 C 0.000000 17 S 3.032795 0.000000 18 O 4.249382 1.459273 0.000000 19 O 2.398070 1.697752 2.580490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232358 0.7100661 0.5832747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3130787926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767128890935E-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=4.77D-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 0.000351125 0.000159992 0.000686501 2 6 0.000135289 0.000014522 0.000264442 3 6 0.000066306 -0.000121406 -0.000562689 4 6 0.000281256 0.000018135 -0.000228320 5 6 0.000388832 0.000117232 0.000466788 6 1 0.000021879 0.000017660 0.000106868 7 1 0.000005205 0.000001765 0.000036367 8 1 0.000028591 0.000002182 -0.000037073 9 1 0.000036511 0.000022508 0.000072268 10 6 0.000042818 -0.000353054 -0.000800266 11 1 0.000016689 -0.000001292 -0.000119030 12 1 0.000023409 -0.000088818 -0.000078254 13 6 -0.000035682 -0.000137680 -0.000410083 14 1 -0.000010734 -0.000012607 -0.000036912 15 1 -0.000003204 -0.000010711 -0.000032437 16 6 0.000041914 -0.000092648 -0.000299022 17 16 -0.001476312 0.000132325 0.000143262 18 8 0.000009311 0.000558169 0.001533126 19 8 0.000076795 -0.000226275 -0.000705535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533126 RMS 0.000377038 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013514311 at pt 95 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.14413 # 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 3.161966 0.280485 -0.365139 2 6 0 2.140840 1.195497 -0.091871 3 6 0 0.628834 -0.648968 0.384335 4 6 0 1.660524 -1.560711 0.121317 5 6 0 2.922027 -1.093344 -0.255334 6 1 0 4.144850 0.638474 -0.666972 7 1 0 2.330824 2.264451 -0.181667 8 1 0 1.479579 -2.630392 0.206092 9 1 0 3.721126 -1.802822 -0.467494 10 6 0 -0.744188 -1.095134 0.714760 11 1 0 -0.885159 -2.187825 0.644895 12 1 0 -1.023182 -0.843442 1.757309 13 6 0 -0.276379 1.674690 0.520552 14 1 0 -0.629400 1.652144 1.569425 15 1 0 -0.057543 2.723924 0.236032 16 6 0 0.874648 0.736756 0.284139 17 16 0 -1.889029 -0.272694 -0.474842 18 8 0 -3.215982 -0.394387 0.120607 19 8 0 -1.358923 1.334328 -0.351511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398078 0.000000 3 C 2.800420 2.432075 0.000000 4 C 2.425071 2.805857 1.401727 0.000000 5 C 1.398940 2.423998 2.421855 1.397028 0.000000 6 H 1.088724 2.158025 3.889103 3.410233 2.159614 7 H 2.158838 1.089412 3.421277 3.895249 3.410240 8 H 3.410269 3.894031 2.163696 1.088185 2.157797 9 H 2.159469 3.410032 3.408704 2.156710 1.089463 10 C 4.279784 3.771078 1.481025 2.520234 3.792390 11 H 4.846849 4.598518 2.174430 2.673557 4.062385 12 H 4.825293 4.193778 2.156857 3.223852 4.435973 13 C 3.814508 2.539219 2.497469 3.791939 4.300444 14 H 4.471962 3.262309 2.877969 4.202761 4.845625 15 H 4.086201 2.697498 3.445215 4.617684 4.867321 16 C 2.421068 1.398238 1.410920 2.433611 2.798582 17 S 5.082381 4.306053 2.686895 3.822790 4.885480 18 O 6.431922 5.591817 3.862250 5.014042 6.189106 19 O 4.642113 3.512126 2.902776 4.209736 4.922335 6 7 8 9 10 6 H 0.000000 7 H 2.483951 0.000000 8 H 4.307133 4.983419 0.000000 9 H 2.485812 4.307824 2.482563 0.000000 10 C 5.368172 4.641777 2.749710 4.673070 0.000000 11 H 5.916921 5.554144 2.445486 4.754314 1.103960 12 H 5.897606 4.966687 3.444311 5.327158 1.108194 13 C 4.693743 2.763772 4.660044 5.389747 2.815757 14 H 5.368656 3.493447 4.964533 5.917171 2.879438 15 H 4.777512 2.467770 5.570668 5.938411 3.909714 16 C 3.407124 2.161314 3.421947 3.888039 2.482314 17 S 6.105312 4.932567 4.167726 5.815083 1.844511 18 O 7.474552 6.158559 5.201473 7.103029 2.637011 19 O 5.556550 3.808965 4.907853 5.971772 2.723439 11 12 13 14 15 11 H 0.000000 12 H 1.750395 0.000000 13 C 3.912173 2.903149 0.000000 14 H 3.957970 2.533439 1.106918 0.000000 15 H 4.997739 3.996604 1.108933 1.803794 0.000000 16 C 3.432235 2.875589 1.503487 2.179921 2.195480 17 S 2.435014 2.461290 2.717307 3.077449 3.583211 18 O 2.987312 2.772872 3.616946 3.602467 4.439923 19 O 3.690913 3.050005 1.431168 2.079232 1.992429 16 17 18 19 16 C 0.000000 17 S 3.038577 0.000000 18 O 4.247291 1.459511 0.000000 19 O 2.397912 1.696686 2.580701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309327 0.7082958 0.5817788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659813051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769051941683E-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 0.000315065 0.000152490 0.000651826 2 6 0.000121004 0.000018984 0.000285094 3 6 0.000057278 -0.000108032 -0.000518274 4 6 0.000251416 0.000019946 -0.000234136 5 6 0.000341348 0.000114423 0.000410788 6 1 0.000018207 0.000016190 0.000101170 7 1 0.000004518 0.000001612 0.000039332 8 1 0.000025798 0.000002896 -0.000038254 9 1 0.000032305 0.000020525 0.000062501 10 6 0.000035916 -0.000331627 -0.000746134 11 1 0.000015794 0.000000769 -0.000111425 12 1 0.000021681 -0.000083728 -0.000075010 13 6 -0.000044901 -0.000129377 -0.000393287 14 1 -0.000013952 -0.000011579 -0.000036941 15 1 -0.000003857 -0.000010140 -0.000030909 16 6 0.000038344 -0.000082604 -0.000255725 17 16 -0.001379623 0.000100686 0.000154119 18 8 0.000058294 0.000549441 0.001461550 19 8 0.000105365 -0.000240875 -0.000726285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461550 RMS 0.000357448 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014237168 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.41335 # 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 3.167326 0.283056 -0.354023 2 6 0 2.143013 1.196170 -0.086790 3 6 0 0.629578 -0.650721 0.375604 4 6 0 1.664256 -1.560664 0.117315 5 6 0 2.928087 -1.091277 -0.248687 6 1 0 4.152082 0.642775 -0.647540 7 1 0 2.332251 2.265522 -0.173393 8 1 0 1.483913 -2.630748 0.198293 9 1 0 3.729614 -1.799455 -0.455918 10 6 0 -0.743214 -1.100684 0.701987 11 1 0 -0.882264 -2.193087 0.622453 12 1 0 -1.020047 -0.859269 1.747777 13 6 0 -0.277283 1.672550 0.513806 14 1 0 -0.632636 1.649853 1.561874 15 1 0 -0.058324 2.721863 0.229686 16 6 0 0.874792 0.735322 0.280109 17 16 0 -1.897244 -0.272077 -0.474252 18 8 0 -3.216432 -0.387347 0.140015 19 8 0 -1.357253 1.331270 -0.361110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398002 0.000000 3 C 2.800796 2.432139 0.000000 4 C 2.425012 2.805531 1.401880 0.000000 5 C 1.398972 2.423833 2.422184 1.396979 0.000000 6 H 1.088712 2.158019 3.889472 3.410194 2.159672 7 H 2.158738 1.089415 3.421252 3.894923 3.410101 8 H 3.410159 3.893711 2.163755 1.088191 2.157637 9 H 2.159491 3.409887 3.408994 2.156691 1.089452 10 C 4.280446 3.772004 1.481064 2.519789 3.792403 11 H 4.846026 4.598086 2.173820 2.672057 4.060991 12 H 4.822506 4.194688 2.155833 3.218050 4.430289 13 C 3.814335 2.538795 2.497816 3.792156 4.300527 14 H 4.469733 3.260084 2.879768 4.203556 4.844654 15 H 4.085746 2.696995 3.445116 4.617353 4.866984 16 C 2.421235 1.398349 1.410802 2.433373 2.798591 17 S 5.096322 4.316196 2.692667 3.833365 4.899570 18 O 6.437848 5.593086 3.862210 5.019792 6.196913 19 O 4.644418 3.513597 2.901471 4.209714 4.923973 6 7 8 9 10 6 H 0.000000 7 H 2.483930 0.000000 8 H 4.307030 4.983100 0.000000 9 H 2.485898 4.307724 2.482379 0.000000 10 C 5.368873 4.642856 2.748618 4.672816 0.000000 11 H 5.916049 5.553888 2.443411 4.752604 1.104086 12 H 5.894455 4.969216 3.436402 5.319727 1.108420 13 C 4.693446 2.762883 4.660443 5.389842 2.818391 14 H 5.365561 3.490094 4.966153 5.915948 2.883936 15 H 4.776992 2.466895 5.570451 5.938084 3.912034 16 C 3.407305 2.161334 3.421717 3.888037 2.483313 17 S 6.120566 4.941513 4.177064 5.830501 1.844428 18 O 7.481738 6.158232 5.208598 7.113139 2.634667 19 O 5.559572 3.810577 4.907417 5.973830 2.724266 11 12 13 14 15 11 H 0.000000 12 H 1.750545 0.000000 13 C 3.914199 2.912815 0.000000 14 H 3.963964 2.545651 1.106905 0.000000 15 H 4.998988 4.006747 1.108930 1.803820 0.000000 16 C 3.432204 2.878747 1.503425 2.179824 2.195358 17 S 2.433768 2.460017 2.717003 3.072272 3.583411 18 O 2.990282 2.762557 3.608531 3.584392 4.432705 19 O 3.689730 3.059343 1.431183 2.079527 1.992487 16 17 18 19 16 C 0.000000 17 S 3.044354 0.000000 18 O 4.244776 1.459750 0.000000 19 O 2.397570 1.695616 2.580953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383091 0.7066461 0.5804030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2253583728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770873914779E-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 0.000282570 0.000144941 0.000618855 2 6 0.000106945 0.000022021 0.000299116 3 6 0.000049321 -0.000096644 -0.000478360 4 6 0.000225835 0.000021294 -0.000237159 5 6 0.000300437 0.000111582 0.000362260 6 1 0.000014895 0.000014790 0.000095834 7 1 0.000003687 0.000001291 0.000041390 8 1 0.000023459 0.000003589 -0.000038934 9 1 0.000028694 0.000018847 0.000054140 10 6 0.000029932 -0.000312424 -0.000695896 11 1 0.000014953 0.000002541 -0.000104338 12 1 0.000020208 -0.000079006 -0.000071909 13 6 -0.000052520 -0.000121828 -0.000377618 14 1 -0.000016280 -0.000010537 -0.000036928 15 1 -0.000004415 -0.000009673 -0.000029665 16 6 0.000034189 -0.000074250 -0.000219423 17 16 -0.001288106 0.000073145 0.000164117 18 8 0.000101139 0.000542303 0.001388437 19 8 0.000125058 -0.000251983 -0.000733918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388437 RMS 0.000338983 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014989325 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.68258 # 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 3.172396 0.285663 -0.342889 2 6 0 2.145080 1.196900 -0.081233 3 6 0 0.630252 -0.652411 0.367087 4 6 0 1.667756 -1.560569 0.113056 5 6 0 2.933764 -1.089179 -0.242500 6 1 0 4.158942 0.647098 -0.628127 7 1 0 2.333635 2.266652 -0.164323 8 1 0 1.487979 -2.631054 0.189976 9 1 0 3.737537 -1.796073 -0.445309 10 6 0 -0.742287 -1.106202 0.689409 11 1 0 -0.879385 -2.198227 0.600228 12 1 0 -1.017024 -0.875044 1.738301 13 6 0 -0.278356 1.670437 0.506980 14 1 0 -0.636508 1.647685 1.554074 15 1 0 -0.059254 2.719811 0.223228 16 6 0 0.874878 0.733947 0.276463 17 16 0 -1.905280 -0.271611 -0.473581 18 8 0 -3.216392 -0.380018 0.159511 19 8 0 -1.355274 1.327932 -0.371278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397925 0.000000 3 C 2.801169 2.432210 0.000000 4 C 2.424954 2.805213 1.402034 0.000000 5 C 1.399004 2.423671 2.422505 1.396927 0.000000 6 H 1.088701 2.158012 3.889837 3.410155 2.159728 7 H 2.158640 1.089416 3.421233 3.894606 3.409966 8 H 3.410051 3.893400 2.163814 1.088198 2.157478 9 H 2.159513 3.409744 3.409277 2.156670 1.089441 10 C 4.281083 3.772937 1.481108 2.519313 3.792373 11 H 4.845216 4.597681 2.173225 2.670557 4.059592 12 H 4.819734 4.195540 2.154834 3.212384 4.424720 13 C 3.814127 2.538361 2.498151 3.792351 4.300571 14 H 4.467810 3.258016 2.881676 4.204647 4.844062 15 H 4.085233 2.696488 3.444996 4.616964 4.866566 16 C 2.421393 1.398458 1.410689 2.433139 2.798593 17 S 5.109837 4.326185 2.698269 3.843455 4.913061 18 O 6.442992 5.593748 3.861859 5.025014 6.203945 19 O 4.646174 3.514794 2.899872 4.209125 4.924922 6 7 8 9 10 6 H 0.000000 7 H 2.483912 0.000000 8 H 4.306927 4.982789 0.000000 9 H 2.485979 4.307625 2.482195 0.000000 10 C 5.369545 4.643953 2.747488 4.672507 0.000000 11 H 5.915191 5.553664 2.441323 4.750879 1.104205 12 H 5.891309 4.971634 3.428691 5.312466 1.108643 13 C 4.693113 2.761995 4.660821 5.389892 2.821035 14 H 5.362790 3.486797 4.968079 5.915173 2.888378 15 H 4.776414 2.466063 5.570170 5.937657 3.914363 16 C 3.407478 2.161353 3.421492 3.888030 2.484330 17 S 6.135365 4.950436 4.185867 5.845183 1.844354 18 O 7.488050 6.157315 5.215284 7.122369 2.632362 19 O 5.562022 3.812095 4.906390 5.975082 2.725036 11 12 13 14 15 11 H 0.000000 12 H 1.750705 0.000000 13 C 3.916184 2.922543 0.000000 14 H 3.969868 2.557908 1.106886 0.000000 15 H 5.000184 4.016933 1.108921 1.803836 0.000000 16 C 3.432188 2.881860 1.503363 2.179792 2.195243 17 S 2.432566 2.458770 2.716603 3.066734 3.583568 18 O 2.993612 2.752244 3.599605 3.565415 4.424988 19 O 3.688373 3.068850 1.431222 2.079866 1.992594 16 17 18 19 16 C 0.000000 17 S 3.050081 0.000000 18 O 4.241826 1.459990 0.000000 19 O 2.397074 1.694553 2.581200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453714 0.7051097 0.5791402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907266234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772600962607E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000253261 0.000137203 0.000587233 2 6 0.000093315 0.000023741 0.000307161 3 6 0.000042357 -0.000086957 -0.000442422 4 6 0.000203853 0.000022274 -0.000237355 5 6 0.000265158 0.000108563 0.000320597 6 1 0.000011891 0.000013438 0.000090784 7 1 0.000002774 0.000000845 0.000042612 8 1 0.000021498 0.000004247 -0.000039114 9 1 0.000025563 0.000017421 0.000047055 10 6 0.000024696 -0.000295009 -0.000649529 11 1 0.000014155 0.000004146 -0.000097776 12 1 0.000018948 -0.000074638 -0.000069036 13 6 -0.000058430 -0.000114783 -0.000362744 14 1 -0.000017821 -0.000009485 -0.000036793 15 1 -0.000004855 -0.000009274 -0.000028642 16 6 0.000029794 -0.000067217 -0.000189322 17 16 -0.001201837 0.000050250 0.000172980 18 8 0.000138559 0.000534628 0.001314456 19 8 0.000137121 -0.000259393 -0.000730145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314456 RMS 0.000321355 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015798093 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95181 # 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 3.177193 0.288295 -0.331742 2 6 0 2.147030 1.197670 -0.075272 3 6 0 0.630859 -0.654049 0.358761 4 6 0 1.671054 -1.560432 0.108578 5 6 0 2.939100 -1.087054 -0.236714 6 1 0 4.165450 0.651432 -0.608734 7 1 0 2.334944 2.267824 -0.154572 8 1 0 1.491821 -2.631314 0.181216 9 1 0 3.744967 -1.792677 -0.435544 10 6 0 -0.741402 -1.111701 0.677007 11 1 0 -0.876522 -2.203257 0.578188 12 1 0 -1.014093 -0.890791 1.728871 13 6 0 -0.279581 1.668353 0.500071 14 1 0 -0.640905 1.645662 1.546049 15 1 0 -0.060318 2.717761 0.216623 16 6 0 0.874897 0.732620 0.273142 17 16 0 -1.913139 -0.271279 -0.472828 18 8 0 -3.215872 -0.372405 0.179040 19 8 0 -1.353062 1.324341 -0.381896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397847 0.000000 3 C 2.801539 2.432287 0.000000 4 C 2.424897 2.804903 1.402186 0.000000 5 C 1.399036 2.423510 2.422821 1.396874 0.000000 6 H 1.088689 2.158003 3.890200 3.410116 2.159783 7 H 2.158543 1.089417 3.421222 3.894297 3.409833 8 H 3.409944 3.893097 2.163874 1.088204 2.157318 9 H 2.159534 3.409601 3.409555 2.156647 1.089431 10 C 4.281699 3.773879 1.481158 2.518812 3.792307 11 H 4.844420 4.597302 2.172646 2.669064 4.058195 12 H 4.816974 4.196343 2.153860 3.206833 4.419251 13 C 3.813890 2.537913 2.498484 3.792531 4.300584 14 H 4.466141 3.256066 2.883698 4.206010 4.843802 15 H 4.084665 2.695972 3.444856 4.616520 4.866070 16 C 2.421544 1.398566 1.410580 2.432907 2.798589 17 S 5.122939 4.335992 2.703697 3.853101 4.925998 18 O 6.447379 5.593794 3.861213 5.029753 6.210254 19 O 4.647485 3.515780 2.898024 4.208059 4.925298 6 7 8 9 10 6 H 0.000000 7 H 2.483896 0.000000 8 H 4.306824 4.982486 0.000000 9 H 2.486055 4.307527 2.482010 0.000000 10 C 5.370192 4.645064 2.746328 4.672153 0.000000 11 H 5.914348 5.553469 2.439235 4.749147 1.104317 12 H 5.888166 4.973957 3.421149 5.305351 1.108864 13 C 4.692747 2.761098 4.661187 5.389907 2.823700 14 H 5.360283 3.483515 4.970293 5.914793 2.892817 15 H 4.775777 2.465260 5.569828 5.937135 3.916709 16 C 3.407643 2.161372 3.421271 3.888016 2.485367 17 S 6.149724 4.959288 4.194197 5.859198 1.844288 18 O 7.493513 6.155783 5.221594 7.130791 2.630120 19 O 5.564012 3.813558 4.904861 5.975666 2.725749 11 12 13 14 15 11 H 0.000000 12 H 1.750875 0.000000 13 C 3.918138 2.932349 0.000000 14 H 3.975733 2.570270 1.106861 0.000000 15 H 5.001333 4.027186 1.108908 1.803843 0.000000 16 C 3.432186 2.884942 1.503300 2.179816 2.195132 17 S 2.431409 2.457551 2.716103 3.060900 3.583664 18 O 2.997314 2.741994 3.590203 3.545668 4.416793 19 O 3.686841 3.078481 1.431283 2.080237 1.992744 16 17 18 19 16 C 0.000000 17 S 3.055720 0.000000 18 O 4.238435 1.460231 0.000000 19 O 2.396458 1.693505 2.581407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521271 0.7036785 0.5779824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615485615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774237459268E-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=9.33D-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=9.95D-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 0.000226758 0.000129285 0.000556682 2 6 0.000080304 0.000024281 0.000309850 3 6 0.000036279 -0.000078645 -0.000409934 4 6 0.000184964 0.000022953 -0.000234870 5 6 0.000234612 0.000105209 0.000285117 6 1 0.000009152 0.000012121 0.000085964 7 1 0.000001825 0.000000309 0.000043082 8 1 0.000019843 0.000004855 -0.000038822 9 1 0.000022818 0.000016193 0.000041107 10 6 0.000020070 -0.000279002 -0.000606782 11 1 0.000013390 0.000005681 -0.000091704 12 1 0.000017867 -0.000070591 -0.000066445 13 6 -0.000062626 -0.000108060 -0.000348370 14 1 -0.000018678 -0.000008427 -0.000036471 15 1 -0.000005164 -0.000008911 -0.000027780 16 6 0.000025404 -0.000061272 -0.000164641 17 16 -0.001120566 0.000031993 0.000180618 18 8 0.000171064 0.000525114 0.001240019 19 8 0.000142686 -0.000263085 -0.000716621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240019 RMS 0.000304318 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016689162 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.22106 # 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 3.181733 0.290942 -0.320584 2 6 0 2.148852 1.198468 -0.068972 3 6 0 0.631404 -0.655647 0.350598 4 6 0 1.674179 -1.560258 0.103918 5 6 0 2.944138 -1.084908 -0.231268 6 1 0 4.171625 0.655766 -0.589353 7 1 0 2.336153 2.269021 -0.144250 8 1 0 1.495483 -2.631529 0.172086 9 1 0 3.751974 -1.789271 -0.426495 10 6 0 -0.740556 -1.117193 0.664752 11 1 0 -0.873673 -2.208186 0.556281 12 1 0 -1.011235 -0.906542 1.719467 13 6 0 -0.280939 1.666299 0.493075 14 1 0 -0.645722 1.643805 1.537826 15 1 0 -0.061498 2.715708 0.209837 16 6 0 0.874842 0.731328 0.270086 17 16 0 -1.920823 -0.271061 -0.471997 18 8 0 -3.214885 -0.364523 0.198564 19 8 0 -1.350687 1.320529 -0.392857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397768 0.000000 3 C 2.801908 2.432370 0.000000 4 C 2.424842 2.804599 1.402338 0.000000 5 C 1.399068 2.423350 2.423132 1.396819 0.000000 6 H 1.088678 2.157993 3.890562 3.410077 2.159837 7 H 2.158448 1.089418 3.421216 3.893992 3.409700 8 H 3.409838 3.892798 2.163934 1.088210 2.157158 9 H 2.159554 3.409458 3.409829 2.156622 1.089422 10 C 4.282298 3.774826 1.481213 2.518290 3.792211 11 H 4.843640 4.596944 2.172083 2.667582 4.056806 12 H 4.814224 4.197109 2.152908 3.201373 4.413859 13 C 3.813626 2.537449 2.498820 3.792703 4.300574 14 H 4.464676 3.254192 2.885834 4.207618 4.843827 15 H 4.084041 2.695441 3.444701 4.616025 4.865502 16 C 2.421689 1.398672 1.410476 2.432677 2.798581 17 S 5.135645 4.345596 2.708954 3.862350 4.938436 18 O 6.451036 5.593227 3.860286 5.034052 6.215888 19 O 4.648451 3.516614 2.895976 4.206605 4.925216 6 7 8 9 10 6 H 0.000000 7 H 2.483881 0.000000 8 H 4.306720 4.982187 0.000000 9 H 2.486128 4.307429 2.481824 0.000000 10 C 5.370818 4.646188 2.745142 4.671759 0.000000 11 H 5.913521 5.553297 2.437156 4.747415 1.104424 12 H 5.885022 4.976208 3.413738 5.298351 1.109083 13 C 4.692351 2.760186 4.661549 5.389894 2.826402 14 H 5.357979 3.480209 4.972775 5.914752 2.897302 15 H 4.775081 2.464475 5.569432 5.936525 3.919082 16 C 3.407804 2.161390 3.421054 3.887998 2.486423 17 S 6.163660 4.968026 4.202119 5.872620 1.844226 18 O 7.498155 6.153624 5.227579 7.138468 2.627955 19 O 5.565649 3.815001 4.902918 5.975712 2.726405 11 12 13 14 15 11 H 0.000000 12 H 1.751057 0.000000 13 C 3.920072 2.942257 0.000000 14 H 3.981611 2.582801 1.106832 0.000000 15 H 5.002438 4.037534 1.108891 1.803843 0.000000 16 C 3.432194 2.888011 1.503238 2.179884 2.195024 17 S 2.430294 2.456359 2.715501 3.054829 3.583683 18 O 3.001387 2.731850 3.580364 3.525280 4.408151 19 O 3.685137 3.088201 1.431360 2.080629 1.992931 16 17 18 19 16 C 0.000000 17 S 3.061244 0.000000 18 O 4.234603 1.460473 0.000000 19 O 2.395752 1.692477 2.581552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585834 0.7023443 0.5769209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372638536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775786336442E-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 0.000202740 0.000121181 0.000526943 2 6 0.000067995 0.000023809 0.000307832 3 6 0.000030996 -0.000071468 -0.000380388 4 6 0.000168656 0.000023379 -0.000229922 5 6 0.000208034 0.000101465 0.000255076 6 1 0.000006636 0.000010828 0.000081324 7 1 0.000000875 -0.000000281 0.000042885 8 1 0.000018441 0.000005403 -0.000038098 9 1 0.000020385 0.000015112 0.000036157 10 6 0.000015937 -0.000264075 -0.000567281 11 1 0.000012655 0.000007221 -0.000086065 12 1 0.000016939 -0.000066823 -0.000064161 13 6 -0.000065169 -0.000101529 -0.000334227 14 1 -0.000018954 -0.000007373 -0.000035922 15 1 -0.000005344 -0.000008564 -0.000027024 16 6 0.000021226 -0.000056166 -0.000144626 17 16 -0.001043905 0.000018061 0.000187043 18 8 0.000199054 0.000513016 0.001165377 19 8 0.000142804 -0.000263196 -0.000694924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165377 RMS 0.000287677 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017689684 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.49030 # 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 3.186034 0.293593 -0.309413 2 6 0 2.150540 1.199279 -0.062396 3 6 0 0.631891 -0.657212 0.342568 4 6 0 1.677158 -1.560052 0.099110 5 6 0 2.948916 -1.082747 -0.226099 6 1 0 4.177490 0.660090 -0.569973 7 1 0 2.337242 2.270226 -0.133460 8 1 0 1.499005 -2.631704 0.162656 9 1 0 3.758620 -1.785855 -0.418032 10 6 0 -0.739745 -1.122690 0.652610 11 1 0 -0.870838 -2.213023 0.534447 12 1 0 -1.008433 -0.922335 1.710064 13 6 0 -0.282411 1.664277 0.485985 14 1 0 -0.650858 1.642129 1.529425 15 1 0 -0.062775 2.713651 0.202842 16 6 0 0.874708 0.730059 0.267238 17 16 0 -1.928343 -0.270937 -0.471086 18 8 0 -3.213441 -0.356394 0.218053 19 8 0 -1.348212 1.316526 -0.404064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397688 0.000000 3 C 2.802277 2.432458 0.000000 4 C 2.424788 2.804298 1.402489 0.000000 5 C 1.399099 2.423189 2.423441 1.396764 0.000000 6 H 1.088667 2.157982 3.890924 3.410039 2.159889 7 H 2.158352 1.089419 3.421216 3.893691 3.409567 8 H 3.409733 3.892503 2.163994 1.088216 2.156999 9 H 2.159573 3.409315 3.410100 2.156596 1.089413 10 C 4.282882 3.775780 1.481276 2.517750 3.792089 11 H 4.842874 4.596602 2.171534 2.666115 4.055425 12 H 4.811478 4.197853 2.151975 3.195975 4.408522 13 C 3.813338 2.536966 2.499166 3.792873 4.300544 14 H 4.463364 3.252359 2.888087 4.209445 4.844088 15 H 4.083362 2.694891 3.444532 4.615481 4.864865 16 C 2.421830 1.398776 1.410375 2.432448 2.798569 17 S 5.147979 4.354980 2.714045 3.871251 4.950426 18 O 6.453990 5.592053 3.859090 5.037946 6.220892 19 O 4.649166 3.517350 2.893771 4.204849 4.924784 6 7 8 9 10 6 H 0.000000 7 H 2.483867 0.000000 8 H 4.306615 4.981891 0.000000 9 H 2.486199 4.307329 2.481637 0.000000 10 C 5.371425 4.647325 2.743935 4.671332 0.000000 11 H 5.912710 5.553143 2.435092 4.745689 1.104525 12 H 5.881874 4.978410 3.406414 5.291432 1.109300 13 C 4.691925 2.759252 4.661913 5.389860 2.829152 14 H 5.355821 3.476843 4.975502 5.914995 2.901884 15 H 4.774328 2.463698 5.568985 5.935832 3.921490 16 C 3.407960 2.161407 3.420839 3.887978 2.487498 17 S 6.177199 4.976617 4.209699 5.885520 1.844164 18 O 7.502005 6.150835 5.233283 7.145460 2.625875 19 O 5.567030 3.816457 4.900647 5.975341 2.727007 11 12 13 14 15 11 H 0.000000 12 H 1.751252 0.000000 13 C 3.921996 2.952294 0.000000 14 H 3.987552 2.595567 1.106802 0.000000 15 H 5.003503 4.048010 1.108872 1.803836 0.000000 16 C 3.432210 2.891085 1.503176 2.179986 2.194916 17 S 2.429221 2.455193 2.714798 3.048579 3.583614 18 O 3.005822 2.721847 3.570130 3.504371 4.399102 19 O 3.683261 3.097982 1.431450 2.081033 1.993148 16 17 18 19 16 C 0.000000 17 S 3.066629 0.000000 18 O 4.230338 1.460716 0.000000 19 O 2.394987 1.691474 2.581621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647473 0.7010989 0.5759472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173153505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777249426988E-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 0.000180906 0.000112934 0.000497794 2 6 0.000056456 0.000022497 0.000301729 3 6 0.000026410 -0.000065198 -0.000353304 4 6 0.000154510 0.000023594 -0.000222778 5 6 0.000184734 0.000097288 0.000229730 6 1 0.000004307 0.000009555 0.000076822 7 1 -0.000000052 -0.000000894 0.000042105 8 1 0.000017241 0.000005881 -0.000036991 9 1 0.000018204 0.000014136 0.000032059 10 6 0.000012203 -0.000249943 -0.000530579 11 1 0.000011943 0.000008820 -0.000080792 12 1 0.000016139 -0.000063283 -0.000062188 13 6 -0.000066176 -0.000095105 -0.000320075 14 1 -0.000018747 -0.000006335 -0.000035124 15 1 -0.000005398 -0.000008219 -0.000026320 16 6 0.000017411 -0.000051711 -0.000128539 17 16 -0.000971409 0.000007981 0.000192306 18 8 0.000222841 0.000497960 0.001090701 19 8 0.000138477 -0.000259957 -0.000666556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090701 RMS 0.000271288 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018829737 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.75956 # 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 3.190115 0.296239 -0.298224 2 6 0 2.152091 1.200092 -0.055600 3 6 0 0.632325 -0.658754 0.334645 4 6 0 1.680017 -1.559820 0.094189 5 6 0 2.953471 -1.080576 -0.221146 6 1 0 4.183065 0.664393 -0.550583 7 1 0 2.338196 2.271424 -0.122298 8 1 0 1.502419 -2.631840 0.152993 9 1 0 3.764962 -1.782434 -0.410032 10 6 0 -0.738964 -1.128202 0.640542 11 1 0 -0.868014 -2.217774 0.512617 12 1 0 -1.005672 -0.938211 1.700633 13 6 0 -0.283979 1.662290 0.478797 14 1 0 -0.656224 1.640648 1.520867 15 1 0 -0.064129 2.711586 0.195612 16 6 0 0.874492 0.728806 0.264544 17 16 0 -1.935708 -0.270885 -0.470098 18 8 0 -3.211551 -0.348044 0.237488 19 8 0 -1.345695 1.312367 -0.415433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397609 0.000000 3 C 2.802646 2.432548 0.000000 4 C 2.424735 2.803998 1.402639 0.000000 5 C 1.399128 2.423027 2.423748 1.396709 0.000000 6 H 1.088657 2.157971 3.891286 3.410001 2.159941 7 H 2.158257 1.089420 3.421219 3.893391 3.409434 8 H 3.409628 3.892209 2.164054 1.088222 2.156839 9 H 2.159591 3.409170 3.410369 2.156570 1.089404 10 C 4.283453 3.776740 1.481346 2.517194 3.791945 11 H 4.842121 4.596272 2.170998 2.664666 4.054056 12 H 4.808734 4.198590 2.151059 3.190609 4.403216 13 C 3.813028 2.536463 2.499528 3.793045 4.300501 14 H 4.462157 3.250534 2.890455 4.211463 4.844540 15 H 4.082631 2.694319 3.444354 4.614893 4.864164 16 C 2.421968 1.398879 1.410277 2.432221 2.798555 17 S 5.159964 4.364137 2.718979 3.879851 4.962021 18 O 6.456269 5.590285 3.857636 5.041465 6.225306 19 O 4.649712 3.518038 2.891452 4.202868 4.924099 6 7 8 9 10 6 H 0.000000 7 H 2.483852 0.000000 8 H 4.306511 4.981597 0.000000 9 H 2.486268 4.307229 2.481449 0.000000 10 C 5.372015 4.648472 2.742705 4.670875 0.000000 11 H 5.911910 5.552999 2.433050 4.743971 1.104621 12 H 5.878716 4.980591 3.399131 5.284559 1.109515 13 C 4.691471 2.758289 4.662287 5.389811 2.831963 14 H 5.353755 3.473387 4.978451 5.915467 2.906604 15 H 4.773517 2.462920 5.568491 5.935062 3.923944 16 C 3.408114 2.161423 3.420625 3.887955 2.488592 17 S 6.190364 4.985034 4.216998 5.897968 1.844102 18 O 7.505094 6.147418 5.238738 7.151817 2.623887 19 O 5.568242 3.817954 4.898125 5.974666 2.727559 11 12 13 14 15 11 H 0.000000 12 H 1.751461 0.000000 13 C 3.923919 2.962487 0.000000 14 H 3.993601 2.608629 1.106772 0.000000 15 H 5.004529 4.058646 1.108851 1.803825 0.000000 16 C 3.432229 2.894186 1.503114 2.180114 2.194807 17 S 2.428185 2.454051 2.713997 3.042200 3.583449 18 O 3.010607 2.712009 3.559544 3.483053 4.389687 19 O 3.681216 3.107805 1.431550 2.081441 1.993389 16 17 18 19 16 C 0.000000 17 S 3.071857 0.000000 18 O 4.225646 1.460960 0.000000 19 O 2.394189 1.690500 2.581606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706246 0.6999348 0.5750531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011674281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778627783515E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.000160990 0.000104582 0.000469045 2 6 0.000045716 0.000020521 0.000292147 3 6 0.000022437 -0.000059652 -0.000328235 4 6 0.000142131 0.000023630 -0.000213721 5 6 0.000164138 0.000092683 0.000208334 6 1 0.000002138 0.000008299 0.000072417 7 1 -0.000000938 -0.000001510 0.000040822 8 1 0.000016198 0.000006289 -0.000035552 9 1 0.000016222 0.000013228 0.000028682 10 6 0.000008780 -0.000236367 -0.000496221 11 1 0.000011251 0.000010518 -0.000075810 12 1 0.000015448 -0.000059921 -0.000060518 13 6 -0.000065812 -0.000088733 -0.000305718 14 1 -0.000018147 -0.000005327 -0.000034077 15 1 -0.000005338 -0.000007868 -0.000025620 16 6 0.000014077 -0.000047737 -0.000115678 17 16 -0.000902642 0.000001206 0.000196473 18 8 0.000242697 0.000479833 0.001016126 19 8 0.000130656 -0.000253676 -0.000632896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016126 RMS 0.000255059 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020143580 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02881 # 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 3.193990 0.298871 -0.287014 2 6 0 2.153504 1.200896 -0.048636 3 6 0 0.632709 -0.660280 0.326799 4 6 0 1.682777 -1.559565 0.089186 5 6 0 2.957834 -1.078401 -0.216351 6 1 0 4.188370 0.668665 -0.531169 7 1 0 2.339004 2.272604 -0.110851 8 1 0 1.505757 -2.631941 0.143158 9 1 0 3.771050 -1.779012 -0.402377 10 6 0 -0.738211 -1.133739 0.628509 11 1 0 -0.865200 -2.222443 0.490723 12 1 0 -1.002939 -0.954209 1.691142 13 6 0 -0.285623 1.660341 0.471506 14 1 0 -0.661736 1.639374 1.512169 15 1 0 -0.065541 2.709513 0.188128 16 6 0 0.874193 0.727559 0.261953 17 16 0 -1.942930 -0.270885 -0.469034 18 8 0 -3.209224 -0.339504 0.256856 19 8 0 -1.343185 1.308082 -0.426891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397528 0.000000 3 C 2.803015 2.432641 0.000000 4 C 2.424681 2.803698 1.402789 0.000000 5 C 1.399157 2.422864 2.424055 1.396654 0.000000 6 H 1.088646 2.157959 3.891648 3.409962 2.159992 7 H 2.158160 1.089421 3.421225 3.893092 3.409298 8 H 3.409522 3.891915 2.164113 1.088228 2.156679 9 H 2.159608 3.409024 3.410637 2.156543 1.089396 10 C 4.284012 3.777705 1.481423 2.516621 3.791780 11 H 4.841376 4.595947 2.170474 2.663236 4.052699 12 H 4.805988 4.199337 2.150156 3.185245 4.397917 13 C 3.812697 2.535937 2.499910 3.793225 4.300449 14 H 4.461013 3.248685 2.892940 4.213649 4.845139 15 H 4.081850 2.693722 3.444167 4.614264 4.863403 16 C 2.422106 1.398981 1.410183 2.431994 2.798540 17 S 5.171625 4.373059 2.723765 3.888195 4.973270 18 O 6.457899 5.587934 3.855936 5.044634 6.229165 19 O 4.650164 3.518721 2.889058 4.200736 4.923250 6 7 8 9 10 6 H 0.000000 7 H 2.483836 0.000000 8 H 4.306406 4.981303 0.000000 9 H 2.486336 4.307126 2.481260 0.000000 10 C 5.372589 4.649631 2.741454 4.670390 0.000000 11 H 5.911119 5.552860 2.431034 4.742264 1.104712 12 H 5.875548 4.982778 3.391842 5.277697 1.109730 13 C 4.690990 2.757294 4.662675 5.389751 2.834848 14 H 5.351732 3.469815 4.981602 5.916118 2.911504 15 H 4.772652 2.462136 5.567956 5.934221 3.926449 16 C 3.408266 2.161438 3.420414 3.887932 2.489707 17 S 6.203181 4.993254 4.224075 5.910031 1.844035 18 O 7.507448 6.143382 5.243972 7.157583 2.621991 19 O 5.569365 3.819515 4.895427 5.973789 2.728067 11 12 13 14 15 11 H 0.000000 12 H 1.751684 0.000000 13 C 3.925848 2.972864 0.000000 14 H 3.999798 2.622046 1.106743 0.000000 15 H 5.005518 4.069475 1.108829 1.803810 0.000000 16 C 3.432249 2.897335 1.503052 2.180258 2.194696 17 S 2.427182 2.452932 2.713101 3.035739 3.583186 18 O 3.015726 2.702357 3.548647 3.461425 4.379951 19 O 3.679007 3.117658 1.431657 2.081845 1.993647 16 17 18 19 16 C 0.000000 17 S 3.076917 0.000000 18 O 4.220538 1.461206 0.000000 19 O 2.393382 1.689559 2.581502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762196 0.6988449 0.5742307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883197908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779921953589E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 0.000142753 0.000096202 0.000440528 2 6 0.000035823 0.000018042 0.000279654 3 6 0.000018988 -0.000054654 -0.000304769 4 6 0.000131216 0.000023509 -0.000203036 5 6 0.000145712 0.000087651 0.000190211 6 1 0.000000107 0.000007063 0.000068078 7 1 -0.000001764 -0.000002105 0.000039130 8 1 0.000015279 0.000006624 -0.000033833 9 1 0.000014401 0.000012365 0.000025888 10 6 0.000005617 -0.000223151 -0.000463749 11 1 0.000010577 0.000012343 -0.000071048 12 1 0.000014846 -0.000056688 -0.000059138 13 6 -0.000064242 -0.000082394 -0.000290994 14 1 -0.000017243 -0.000004360 -0.000032794 15 1 -0.000005180 -0.000007510 -0.000024885 16 6 0.000011261 -0.000044114 -0.000105396 17 16 -0.000837164 -0.000002823 0.000199575 18 8 0.000258805 0.000458711 0.000941794 19 8 0.000120208 -0.000244709 -0.000595214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941794 RMS 0.000238937 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021667768 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.29807 # 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 3.197675 0.301480 -0.275777 2 6 0 2.154777 1.201681 -0.041552 3 6 0 0.633049 -0.661793 0.319007 4 6 0 1.685457 -1.559292 0.084131 5 6 0 2.962032 -1.076227 -0.211662 6 1 0 4.193420 0.672896 -0.511718 7 1 0 2.339656 2.273753 -0.099198 8 1 0 1.509043 -2.632010 0.133209 9 1 0 3.776927 -1.775594 -0.394960 10 6 0 -0.737483 -1.139308 0.616475 11 1 0 -0.862395 -2.227030 0.468693 12 1 0 -1.000222 -0.970370 1.681557 13 6 0 -0.287328 1.658432 0.464109 14 1 0 -0.667325 1.638316 1.503349 15 1 0 -0.066991 2.707432 0.180375 16 6 0 0.873811 0.726314 0.259422 17 16 0 -1.950020 -0.270918 -0.467893 18 8 0 -3.206468 -0.330805 0.276149 19 8 0 -1.340725 1.303703 -0.438375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397448 0.000000 3 C 2.803385 2.432734 0.000000 4 C 2.424626 2.803396 1.402938 0.000000 5 C 1.399185 2.422698 2.424361 1.396599 0.000000 6 H 1.088635 2.157947 3.892010 3.409924 2.160043 7 H 2.158063 1.089422 3.421232 3.892791 3.409160 8 H 3.409415 3.891619 2.164172 1.088234 2.156519 9 H 2.159624 3.408876 3.410905 2.156516 1.089388 10 C 4.284559 3.778676 1.481508 2.516032 3.791596 11 H 4.840637 4.595621 2.169960 2.661825 4.051354 12 H 4.803238 4.200111 2.149265 3.179854 4.392601 13 C 3.812348 2.535388 2.500318 3.793417 4.300392 14 H 4.459893 3.246787 2.895537 4.215977 4.845848 15 H 4.081019 2.693100 3.443973 4.613596 4.862587 16 C 2.422244 1.399083 1.410091 2.431767 2.798526 17 S 5.182983 4.381744 2.728414 3.896323 4.984219 18 O 6.458905 5.585015 3.853996 5.047473 6.232496 19 O 4.650587 3.519433 2.886622 4.198516 4.922315 6 7 8 9 10 6 H 0.000000 7 H 2.483819 0.000000 8 H 4.306300 4.981008 0.000000 9 H 2.486404 4.307021 2.481070 0.000000 10 C 5.373147 4.650801 2.740179 4.669877 0.000000 11 H 5.910334 5.552718 2.429048 4.740570 1.104799 12 H 5.872368 4.984998 3.384499 5.270812 1.109943 13 C 4.690482 2.756262 4.663082 5.389685 2.837816 14 H 5.349708 3.466103 4.984931 5.916902 2.916618 15 H 4.771732 2.461338 5.567382 5.933316 3.929014 16 C 3.408419 2.161453 3.420203 3.887910 2.490842 17 S 6.215671 5.001261 4.230980 5.921765 1.843963 18 O 7.509094 6.138737 5.249001 7.162793 2.620189 19 O 5.570463 3.821157 4.892619 5.972798 2.728537 11 12 13 14 15 11 H 0.000000 12 H 1.751922 0.000000 13 C 3.927790 2.983454 0.000000 14 H 4.006178 2.635872 1.106717 0.000000 15 H 5.006466 4.080527 1.108808 1.803793 0.000000 16 C 3.432265 2.900552 1.502991 2.180413 2.194581 17 S 2.426209 2.451833 2.712115 3.029237 3.582823 18 O 3.021162 2.692905 3.537480 3.439579 4.369939 19 O 3.676635 3.127534 1.431767 2.082241 1.993917 16 17 18 19 16 C 0.000000 17 S 3.081798 0.000000 18 O 4.215027 1.461453 0.000000 19 O 2.392586 1.688652 2.581309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815345 0.6978232 0.5734731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783145323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781132202855E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000125998 0.000087836 0.000412113 2 6 0.000026751 0.000015213 0.000264814 3 6 0.000015996 -0.000050090 -0.000282553 4 6 0.000121441 0.000023260 -0.000191022 5 6 0.000129065 0.000082244 0.000174694 6 1 -0.000001799 0.000005848 0.000063780 7 1 -0.000002519 -0.000002668 0.000037092 8 1 0.000014452 0.000006888 -0.000031879 9 1 0.000012705 0.000011526 0.000023573 10 6 0.000002669 -0.000210148 -0.000432727 11 1 0.000009918 0.000014314 -0.000066437 12 1 0.000014315 -0.000053541 -0.000058026 13 6 -0.000061665 -0.000076082 -0.000275787 14 1 -0.000016111 -0.000003445 -0.000031298 15 1 -0.000004938 -0.000007144 -0.000024082 16 6 0.000009032 -0.000040722 -0.000097105 17 16 -0.000774575 -0.000004641 0.000201610 18 8 0.000271322 0.000434800 0.000867867 19 8 0.000107944 -0.000233447 -0.000554627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867867 RMS 0.000222899 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023448565 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.56733 # 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 3.201181 0.304060 -0.264510 2 6 0 2.155911 1.202441 -0.034388 3 6 0 0.633348 -0.663298 0.311246 4 6 0 1.688075 -1.559005 0.079050 5 6 0 2.966089 -1.074061 -0.207030 6 1 0 4.198231 0.677079 -0.492223 7 1 0 2.340147 2.274863 -0.087409 8 1 0 1.512298 -2.632048 0.123198 9 1 0 3.782629 -1.772184 -0.387684 10 6 0 -0.736776 -1.144916 0.604401 11 1 0 -0.859599 -2.231533 0.446460 12 1 0 -0.997512 -0.986732 1.671846 13 6 0 -0.289079 1.656567 0.456603 14 1 0 -0.672928 1.637479 1.494421 15 1 0 -0.068462 2.705344 0.172342 16 6 0 0.873345 0.725065 0.256913 17 16 0 -1.956990 -0.270968 -0.466676 18 8 0 -3.203290 -0.321979 0.295362 19 8 0 -1.338353 1.299257 -0.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397367 0.000000 3 C 2.803755 2.432826 0.000000 4 C 2.424569 2.803091 1.403088 0.000000 5 C 1.399211 2.422531 2.424669 1.396543 0.000000 6 H 1.088625 2.157935 3.892372 3.409884 2.160093 7 H 2.157964 1.089424 3.421239 3.892486 3.409019 8 H 3.409307 3.891320 2.164230 1.088240 2.156358 9 H 2.159640 3.408727 3.411173 2.156489 1.089380 10 C 4.285095 3.779652 1.481599 2.515425 3.791392 11 H 4.839901 4.595290 2.169455 2.660437 4.050022 12 H 4.800484 4.200927 2.148382 3.174409 4.387247 13 C 3.811981 2.534814 2.500755 3.793625 4.300333 14 H 4.458763 3.244819 2.898247 4.218427 4.846631 15 H 4.080144 2.692451 3.443774 4.612895 4.861721 16 C 2.422385 1.399185 1.410001 2.431542 2.798513 17 S 5.194060 4.390189 2.732935 3.904273 4.994906 18 O 6.459306 5.581544 3.851823 5.049997 6.235324 19 O 4.651036 3.520207 2.884177 4.196266 4.921364 6 7 8 9 10 6 H 0.000000 7 H 2.483800 0.000000 8 H 4.306193 4.980709 0.000000 9 H 2.486472 4.306914 2.480880 0.000000 10 C 5.373689 4.651983 2.738878 4.669338 0.000000 11 H 5.909550 5.552566 2.427098 4.738890 1.104883 12 H 5.869174 4.987279 3.377058 5.263872 1.110155 13 C 4.689948 2.755190 4.663511 5.389616 2.840877 14 H 5.347645 3.462234 4.988420 5.917779 2.921974 15 H 4.770762 2.460525 5.566774 5.932351 3.931643 16 C 3.408573 2.161467 3.419992 3.887890 2.492000 17 S 6.227855 5.009040 4.237760 5.933221 1.843885 18 O 7.510054 6.133498 5.253840 7.167476 2.618477 19 O 5.571594 3.822895 4.889759 5.971773 2.728972 11 12 13 14 15 11 H 0.000000 12 H 1.752175 0.000000 13 C 3.929747 2.994282 0.000000 14 H 4.012770 2.650155 1.106694 0.000000 15 H 5.007373 4.091830 1.108787 1.803776 0.000000 16 C 3.432272 2.903858 1.502931 2.180571 2.194461 17 S 2.425263 2.450753 2.711044 3.022728 3.582362 18 O 3.026898 2.683666 3.526084 3.417594 4.359698 19 O 3.674103 3.137428 1.431878 2.082622 1.994194 16 17 18 19 16 C 0.000000 17 S 3.086496 0.000000 18 O 4.209125 1.461701 0.000000 19 O 2.391819 1.687780 2.581030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865697 0.6968642 0.5727742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707401509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782258687496E-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 0.000110554 0.000079560 0.000383725 2 6 0.000018524 0.000012167 0.000248123 3 6 0.000013387 -0.000045854 -0.000261281 4 6 0.000112578 0.000022904 -0.000177947 5 6 0.000113842 0.000076506 0.000161198 6 1 -0.000003590 0.000004661 0.000059501 7 1 -0.000003197 -0.000003186 0.000034784 8 1 0.000013688 0.000007081 -0.000029745 9 1 0.000011103 0.000010702 0.000021629 10 6 -0.000000110 -0.000197237 -0.000402787 11 1 0.000009274 0.000016441 -0.000061913 12 1 0.000013842 -0.000050438 -0.000057158 13 6 -0.000058268 -0.000069812 -0.000260030 14 1 -0.000014817 -0.000002594 -0.000029620 15 1 -0.000004633 -0.000006771 -0.000023187 16 6 0.000007383 -0.000037479 -0.000090273 17 16 -0.000714559 -0.000004770 0.000202648 18 8 0.000280435 0.000408416 0.000794466 19 8 0.000094564 -0.000220297 -0.000512133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794466 RMS 0.000206953 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025549821 at pt 95 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 = 11.83659 # 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 3.204520 0.306603 -0.253210 2 6 0 2.156908 1.203167 -0.027182 3 6 0 0.633610 -0.664798 0.303497 4 6 0 1.690642 -1.558707 0.073968 5 6 0 2.970024 -1.071908 -0.202411 6 1 0 4.202812 0.681205 -0.472675 7 1 0 2.340474 2.275926 -0.075548 8 1 0 1.515541 -2.632059 0.113173 9 1 0 3.788185 -1.768789 -0.380462 10 6 0 -0.736089 -1.150567 0.592254 11 1 0 -0.856809 -2.235947 0.423963 12 1 0 -0.994802 -1.003330 1.661975 13 6 0 -0.290863 1.654749 0.448987 14 1 0 -0.678493 1.636870 1.485401 15 1 0 -0.069938 2.703251 0.164024 16 6 0 0.872799 0.723809 0.254392 17 16 0 -1.963848 -0.271018 -0.465383 18 8 0 -3.199696 -0.313060 0.314493 19 8 0 -1.336100 1.294773 -0.461226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397285 0.000000 3 C 2.804125 2.432916 0.000000 4 C 2.424511 2.802782 1.403237 0.000000 5 C 1.399236 2.422361 2.424978 1.396488 0.000000 6 H 1.088614 2.157923 3.892734 3.409843 2.160143 7 H 2.157863 1.089425 3.421245 3.892178 3.408874 8 H 3.409196 3.891016 2.164288 1.088247 2.156197 9 H 2.159655 3.408576 3.411443 2.156462 1.089372 10 C 4.285621 3.780634 1.481697 2.514801 3.791168 11 H 4.839164 4.594946 2.168956 2.659071 4.048701 12 H 4.797725 4.201804 2.147508 3.168883 4.381836 13 C 3.811598 2.534215 2.501223 3.793851 4.300275 14 H 4.457596 3.242762 2.901066 4.220978 4.847460 15 H 4.079225 2.691775 3.443571 4.612162 4.860809 16 C 2.422528 1.399287 1.409912 2.431316 2.798504 17 S 5.204871 4.398394 2.737339 3.912076 5.005364 18 O 6.459121 5.577535 3.849425 5.052217 6.237667 19 O 4.651557 3.521064 2.881749 4.194038 4.920455 6 7 8 9 10 6 H 0.000000 7 H 2.483778 0.000000 8 H 4.306085 4.980406 0.000000 9 H 2.486542 4.306804 2.480690 0.000000 10 C 5.374217 4.653176 2.737549 4.668772 0.000000 11 H 5.908765 5.552398 2.425188 4.737225 1.104965 12 H 5.865969 4.989647 3.369476 5.256847 1.110367 13 C 4.689388 2.754075 4.663967 5.389548 2.844038 14 H 5.345512 3.458195 4.992049 5.918714 2.927598 15 H 4.769743 2.459692 5.566135 5.931333 3.934342 16 C 3.408729 2.161481 3.419782 3.887873 2.493181 17 S 6.239750 5.016580 4.244453 5.944443 1.843798 18 O 7.510348 6.127680 5.258492 7.171652 2.616854 19 O 5.572804 3.824736 4.886901 5.970782 2.729381 11 12 13 14 15 11 H 0.000000 12 H 1.752444 0.000000 13 C 3.931723 3.005372 0.000000 14 H 4.019597 2.664937 1.106676 0.000000 15 H 5.008234 4.103410 1.108768 1.803758 0.000000 16 C 3.432266 2.907273 1.502872 2.180727 2.194335 17 S 2.424338 2.449690 2.709895 3.016245 3.581805 18 O 3.032919 2.674647 3.514495 3.395544 4.349271 19 O 3.671412 3.147340 1.431989 2.082987 1.994471 16 17 18 19 16 C 0.000000 17 S 3.091006 0.000000 18 O 4.202847 1.461949 0.000000 19 O 2.391097 1.686946 2.580670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913238 0.6959635 0.5721286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652337200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783301582551E-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=9.24D-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=5.51D-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 0.000096289 0.000071414 0.000355307 2 6 0.000011125 0.000009026 0.000230076 3 6 0.000011106 -0.000041899 -0.000240689 4 6 0.000104379 0.000022472 -0.000164082 5 6 0.000099791 0.000070522 0.000149210 6 1 -0.000005276 0.000003507 0.000055221 7 1 -0.000003790 -0.000003651 0.000032270 8 1 0.000012968 0.000007209 -0.000027476 9 1 0.000009573 0.000009885 0.000019962 10 6 -0.000002747 -0.000184322 -0.000373603 11 1 0.000008640 0.000018729 -0.000057419 12 1 0.000013416 -0.000047351 -0.000056512 13 6 -0.000054238 -0.000063613 -0.000243709 14 1 -0.000013418 -0.000001817 -0.000027794 15 1 -0.000004280 -0.000006394 -0.000022184 16 6 0.000006315 -0.000034302 -0.000084464 17 16 -0.000656796 -0.000003706 0.000202686 18 8 0.000286252 0.000379942 0.000721772 19 8 0.000080691 -0.000205653 -0.000468573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721772 RMS 0.000191120 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028051648 at pt 143 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 = 12.10585 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207698 0.309102 -0.241876 2 6 0 2.157769 1.203855 -0.019965 3 6 0 0.633837 -0.666294 0.295746 4 6 0 1.693170 -1.558402 0.068910 5 6 0 2.973852 -1.069774 -0.197768 6 1 0 4.207174 0.685266 -0.453075 7 1 0 2.340633 2.276936 -0.063670 8 1 0 1.518783 -2.632046 0.103179 9 1 0 3.793617 -1.765415 -0.373219 10 6 0 -0.735420 -1.156263 0.580004 11 1 0 -0.854025 -2.240266 0.401142 12 1 0 -0.992087 -1.020197 1.651913 13 6 0 -0.292666 1.652983 0.441261 14 1 0 -0.683975 1.636493 1.476302 15 1 0 -0.071403 2.701154 0.155417 16 6 0 0.872172 0.722543 0.251830 17 16 0 -1.970602 -0.271056 -0.464014 18 8 0 -3.195690 -0.304080 0.333539 19 8 0 -1.333991 1.290275 -0.472514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 C 2.804496 2.433003 0.000000 4 C 2.424449 2.802466 1.403388 0.000000 5 C 1.399260 2.422188 2.425289 1.396432 0.000000 6 H 1.088604 2.157911 3.893095 3.409799 2.160192 7 H 2.157761 1.089428 3.421248 3.891864 3.408727 8 H 3.409083 3.890707 2.164346 1.088254 2.156035 9 H 2.159670 3.408424 3.411715 2.156435 1.089364 10 C 4.286136 3.781622 1.481802 2.514157 3.790925 11 H 4.838424 4.594585 2.168462 2.657728 4.047393 12 H 4.794962 4.202759 2.146640 3.163253 4.376352 13 C 3.811199 2.533590 2.501725 3.794099 4.300222 14 H 4.456368 3.240602 2.903991 4.223615 4.848308 15 H 4.078266 2.691073 3.443365 4.611401 4.859858 16 C 2.422676 1.399390 1.409823 2.431092 2.798499 17 S 5.215431 4.406358 2.741633 3.919758 5.015623 18 O 6.458364 5.573003 3.846804 5.054138 6.239537 19 O 4.652186 3.522025 2.879363 4.191874 4.919637 6 7 8 9 10 6 H 0.000000 7 H 2.483753 0.000000 8 H 4.305975 4.980098 0.000000 9 H 2.486613 4.306692 2.480499 0.000000 10 C 5.374730 4.654383 2.736189 4.668178 0.000000 11 H 5.907975 5.552208 2.423322 4.735578 1.105044 12 H 5.862755 4.992127 3.361711 5.249713 1.110577 13 C 4.688804 2.752915 4.664453 5.389484 2.847305 14 H 5.343282 3.453974 4.995801 5.919674 2.933510 15 H 4.768678 2.458837 5.565469 5.930268 3.937113 16 C 3.408888 2.161494 3.419571 3.887861 2.494387 17 S 6.251368 5.023872 4.251093 5.955467 1.843703 18 O 7.509991 6.121299 5.262960 7.175335 2.615318 19 O 5.574130 3.826685 4.884090 5.969880 2.729767 11 12 13 14 15 11 H 0.000000 12 H 1.752729 0.000000 13 C 3.933716 3.016746 0.000000 14 H 4.026680 2.680256 1.106663 0.000000 15 H 5.009044 4.115290 1.108751 1.803742 0.000000 16 C 3.432243 2.910814 1.502815 2.180878 2.194204 17 S 2.423434 2.448642 2.708675 3.009813 3.581157 18 O 3.039208 2.665858 3.502748 3.373491 4.338702 19 O 3.668564 3.157272 1.432097 2.083332 1.994745 16 17 18 19 16 C 0.000000 17 S 3.095326 0.000000 18 O 4.196205 1.462197 0.000000 19 O 2.390429 1.686149 2.580235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957933 0.6951175 0.5715316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614801885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261171825E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000083072 0.000063510 0.000326852 2 6 0.000004574 0.000005874 0.000211086 3 6 0.000009111 -0.000038124 -0.000220603 4 6 0.000096729 0.000021969 -0.000149698 5 6 0.000086663 0.000064329 0.000138262 6 1 -0.000006849 0.000002395 0.000050947 7 1 -0.000004292 -0.000004057 0.000029604 8 1 0.000012273 0.000007276 -0.000025107 9 1 0.000008101 0.000009073 0.000018495 10 6 -0.000005301 -0.000171395 -0.000344880 11 1 0.000008025 0.000021176 -0.000052909 12 1 0.000013027 -0.000044235 -0.000056061 13 6 -0.000049718 -0.000057505 -0.000226798 14 1 -0.000011973 -0.000001119 -0.000025851 15 1 -0.000003899 -0.000006017 -0.000021067 16 6 0.000005783 -0.000031171 -0.000079284 17 16 -0.000601103 -0.000001826 0.000201816 18 8 0.000288952 0.000349801 0.000649901 19 8 0.000066824 -0.000189954 -0.000424706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649901 RMS 0.000175441 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031057963 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.37512 # 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 3.210722 0.311552 -0.230508 2 6 0 2.158496 1.204501 -0.012767 3 6 0 0.634031 -0.667787 0.287979 4 6 0 1.695667 -1.558092 0.063898 5 6 0 2.977584 -1.067664 -0.193068 6 1 0 4.211323 0.689255 -0.433422 7 1 0 2.340625 2.277889 -0.051825 8 1 0 1.522035 -2.632011 0.093257 9 1 0 3.798944 -1.762070 -0.365890 10 6 0 -0.734769 -1.162007 0.567621 11 1 0 -0.851247 -2.244480 0.377943 12 1 0 -0.989365 -1.037360 1.641628 13 6 0 -0.294480 1.651271 0.433428 14 1 0 -0.689338 1.636350 1.467136 15 1 0 -0.072844 2.699058 0.146523 16 6 0 0.871469 0.721267 0.249207 17 16 0 -1.977261 -0.271068 -0.462568 18 8 0 -3.191277 -0.295070 0.352500 19 8 0 -1.332047 1.285785 -0.483671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397121 0.000000 3 C 2.804866 2.433085 0.000000 4 C 2.424384 2.802143 1.403540 0.000000 5 C 1.399283 2.422013 2.425602 1.396375 0.000000 6 H 1.088593 2.157899 3.893456 3.409754 2.160242 7 H 2.157655 1.089430 3.421248 3.891544 3.408576 8 H 3.408967 3.890391 2.164403 1.088261 2.155873 9 H 2.159686 3.408270 3.411989 2.156408 1.089357 10 C 4.286641 3.782617 1.481913 2.513492 3.790661 11 H 4.837676 4.594200 2.167973 2.656412 4.046097 12 H 4.792201 4.203807 2.145778 3.157497 4.370779 13 C 3.810787 2.532940 2.502263 3.794371 4.300175 14 H 4.455059 3.238328 2.907020 4.226320 4.849153 15 H 4.077272 2.690345 3.443157 4.610616 4.858871 16 C 2.422828 1.399494 1.409734 2.430868 2.798500 17 S 5.225751 4.414082 2.745826 3.927340 5.025703 18 O 6.457050 5.567963 3.843965 5.055763 6.240945 19 O 4.652953 3.523102 2.877039 4.189812 4.918953 6 7 8 9 10 6 H 0.000000 7 H 2.483724 0.000000 8 H 4.305864 4.979785 0.000000 9 H 2.486687 4.306576 2.480308 0.000000 10 C 5.375229 4.655604 2.734793 4.667555 0.000000 11 H 5.907176 5.551988 2.421506 4.733950 1.105121 12 H 5.859538 4.994747 3.353728 5.242445 1.110786 13 C 4.688194 2.751708 4.664970 5.389427 2.850683 14 H 5.340935 3.449564 4.999661 5.920634 2.939726 15 H 4.767571 2.457958 5.564779 5.929163 3.939961 16 C 3.409051 2.161507 3.419360 3.887854 2.495618 17 S 6.262719 5.030908 4.257707 5.966320 1.843597 18 O 7.508999 6.114372 5.267239 7.178535 2.613865 19 O 5.575601 3.828744 4.881368 5.969117 2.730136 11 12 13 14 15 11 H 0.000000 12 H 1.753030 0.000000 13 C 3.935727 3.028424 0.000000 14 H 4.034030 2.696143 1.106656 0.000000 15 H 5.009794 4.127489 1.108735 1.803727 0.000000 16 C 3.432197 2.914500 1.502758 2.181020 2.194067 17 S 2.422545 2.447608 2.707388 3.003456 3.580425 18 O 3.045750 2.657304 3.490878 3.351492 4.328031 19 O 3.665559 3.167227 1.432200 2.083655 1.995013 16 17 18 19 16 C 0.000000 17 S 3.099454 0.000000 18 O 4.189215 1.462446 0.000000 19 O 2.389827 1.685389 2.579733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999740 0.6943230 0.5709796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592100835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785137908956E-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=2.30D-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 0.000070835 0.000055874 0.000298398 2 6 -0.000001149 0.000002801 0.000191512 3 6 0.000007359 -0.000034527 -0.000200851 4 6 0.000089467 0.000021418 -0.000135014 5 6 0.000074307 0.000058021 0.000127970 6 1 -0.000008319 0.000001330 0.000046673 7 1 -0.000004703 -0.000004402 0.000026860 8 1 0.000011591 0.000007291 -0.000022688 9 1 0.000006666 0.000008272 0.000017147 10 6 -0.000007743 -0.000158416 -0.000316394 11 1 0.000007421 0.000023785 -0.000048330 12 1 0.000012669 -0.000041071 -0.000055794 13 6 -0.000044880 -0.000051535 -0.000209382 14 1 -0.000010512 -0.000000509 -0.000023831 15 1 -0.000003502 -0.000005648 -0.000019830 16 6 0.000005743 -0.000028039 -0.000074402 17 16 -0.000547322 0.000000419 0.000199999 18 8 0.000288664 0.000318452 0.000579055 19 8 0.000053408 -0.000173515 -0.000381099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579055 RMS 0.000159961 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034711896 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.64438 # 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 3.213598 0.313949 -0.219108 2 6 0 2.159091 1.205101 -0.005613 3 6 0 0.634196 -0.669277 0.280189 4 6 0 1.698139 -1.557780 0.058950 5 6 0 2.981228 -1.065583 -0.188283 6 1 0 4.215263 0.693165 -0.413721 7 1 0 2.340450 2.278781 -0.040058 8 1 0 1.525302 -2.631957 0.083445 9 1 0 3.804176 -1.758760 -0.358419 10 6 0 -0.734134 -1.167798 0.555082 11 1 0 -0.848474 -2.248576 0.354321 12 1 0 -0.986632 -1.054846 1.631092 13 6 0 -0.296294 1.649618 0.425490 14 1 0 -0.694551 1.636444 1.457915 15 1 0 -0.074250 2.696964 0.137343 16 6 0 0.870691 0.719979 0.246502 17 16 0 -1.983830 -0.271044 -0.461047 18 8 0 -3.186461 -0.286060 0.371374 19 8 0 -1.330284 1.281325 -0.494672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397038 0.000000 3 C 2.805235 2.433163 0.000000 4 C 2.424315 2.801813 1.403694 0.000000 5 C 1.399305 2.421835 2.425919 1.396317 0.000000 6 H 1.088583 2.157886 3.893815 3.409705 2.160291 7 H 2.157548 1.089434 3.421243 3.891217 3.408422 8 H 3.408847 3.890068 2.164460 1.088268 2.155709 9 H 2.159702 3.408115 3.412266 2.156382 1.089350 10 C 4.287135 3.783620 1.482031 2.512803 3.790377 11 H 4.836918 4.593788 2.167485 2.655123 4.044813 12 H 4.789444 4.204966 2.144921 3.151597 4.365107 13 C 3.810362 2.532264 2.502839 3.794669 4.300138 14 H 4.453654 3.235931 2.910148 4.229082 4.849977 15 H 4.076244 2.689592 3.442947 4.609811 4.857854 16 C 2.422987 1.399600 1.409645 2.430645 2.798507 17 S 5.235838 4.421563 2.749924 3.934841 5.035623 18 O 6.455187 5.562429 3.840911 5.057094 6.241896 19 O 4.653882 3.524306 2.874794 4.187882 4.918434 6 7 8 9 10 6 H 0.000000 7 H 2.483692 0.000000 8 H 4.305751 4.979464 0.000000 9 H 2.486762 4.306458 2.480117 0.000000 10 C 5.375713 4.656840 2.733360 4.666902 0.000000 11 H 5.906366 5.551732 2.419745 4.732342 1.105198 12 H 5.856322 4.997528 3.345491 5.235025 1.110995 13 C 4.687560 2.750454 4.665521 5.389379 2.854178 14 H 5.338452 3.444960 5.003615 5.921573 2.946260 15 H 4.766424 2.457056 5.564070 5.928022 3.942884 16 C 3.409219 2.161520 3.419149 3.887854 2.496875 17 S 6.273810 5.037681 4.264315 5.977026 1.843482 18 O 7.507381 6.106917 5.271324 7.181257 2.612493 19 O 5.577237 3.830911 4.878767 5.968531 2.730491 11 12 13 14 15 11 H 0.000000 12 H 1.753347 0.000000 13 C 3.937752 3.040422 0.000000 14 H 4.041658 2.712626 1.106655 0.000000 15 H 5.010476 4.140025 1.108723 1.803715 0.000000 16 C 3.432124 2.918346 1.502704 2.181149 2.193923 17 S 2.421671 2.446587 2.706043 2.997193 3.579615 18 O 3.052531 2.648994 3.478915 3.329596 4.317299 19 O 3.662394 3.177210 1.432297 2.083954 1.995270 16 17 18 19 16 C 0.000000 17 S 3.103392 0.000000 18 O 4.181889 1.462694 0.000000 19 O 2.389297 1.684667 2.579171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038602 0.6935779 0.5704693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581982655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785932455475E-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 0.000059505 0.000048558 0.000269976 2 6 -0.000006062 -0.000000119 0.000171719 3 6 0.000005796 -0.000031080 -0.000181346 4 6 0.000082489 0.000020843 -0.000120282 5 6 0.000062617 0.000051671 0.000118036 6 1 -0.000009679 0.000000320 0.000042402 7 1 -0.000005023 -0.000004689 0.000024086 8 1 0.000010908 0.000007253 -0.000020256 9 1 0.000005265 0.000007487 0.000015871 10 6 -0.000010085 -0.000145398 -0.000287935 11 1 0.000006834 0.000026540 -0.000043652 12 1 0.000012336 -0.000037838 -0.000055682 13 6 -0.000039861 -0.000045745 -0.000191508 14 1 -0.000009072 0.000000013 -0.000021760 15 1 -0.000003104 -0.000005288 -0.000018477 16 6 0.000006164 -0.000024900 -0.000069597 17 16 -0.000495288 0.000002723 0.000197238 18 8 0.000285476 0.000286345 0.000509432 19 8 0.000040786 -0.000156694 -0.000338265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509432 RMS 0.000144733 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039192915 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.91364 # 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 3.216327 0.316287 -0.207680 2 6 0 2.159557 1.205654 0.001478 3 6 0 0.634333 -0.670763 0.272369 4 6 0 1.700588 -1.557469 0.054087 5 6 0 2.984790 -1.063537 -0.183390 6 1 0 4.218996 0.696991 -0.393980 7 1 0 2.340109 2.279610 -0.028404 8 1 0 1.528590 -2.631886 0.073776 9 1 0 3.809321 -1.755492 -0.350763 10 6 0 -0.733514 -1.173633 0.542367 11 1 0 -0.845705 -2.252541 0.330234 12 1 0 -0.983890 -1.072674 1.620276 13 6 0 -0.298100 1.648028 0.417449 14 1 0 -0.699592 1.636778 1.448650 15 1 0 -0.075609 2.694877 0.127883 16 6 0 0.869841 0.718682 0.243703 17 16 0 -1.990311 -0.270978 -0.459448 18 8 0 -3.181245 -0.277079 0.390160 19 8 0 -1.328715 1.276912 -0.505502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396955 0.000000 3 C 2.805603 2.433235 0.000000 4 C 2.424242 2.801475 1.403849 0.000000 5 C 1.399326 2.421655 2.426239 1.396259 0.000000 6 H 1.088572 2.157873 3.894173 3.409653 2.160341 7 H 2.157437 1.089438 3.421234 3.890882 3.408264 8 H 3.408724 3.889738 2.164518 1.088276 2.155545 9 H 2.159718 3.407958 3.412547 2.156356 1.089342 10 C 4.287619 3.784630 1.482155 2.512091 3.790070 11 H 4.836149 4.593342 2.166998 2.653864 4.043542 12 H 4.786697 4.206251 2.144070 3.145537 4.359326 13 C 3.809924 2.531562 2.503452 3.794996 4.300112 14 H 4.452140 3.233405 2.913373 4.231889 4.850766 15 H 4.075186 2.688816 3.442736 4.608988 4.856811 16 C 2.423152 1.399707 1.409554 2.430423 2.798521 17 S 5.245698 4.428803 2.753932 3.942273 5.045393 18 O 6.452785 5.556414 3.837643 5.058126 6.242393 19 O 4.654987 3.525642 2.872644 4.186112 4.918108 6 7 8 9 10 6 H 0.000000 7 H 2.483656 0.000000 8 H 4.305637 4.979136 0.000000 9 H 2.486840 4.306338 2.479926 0.000000 10 C 5.376183 4.658093 2.731885 4.666218 0.000000 11 H 5.905542 5.551435 2.418047 4.730759 1.105273 12 H 5.853117 5.000493 3.336969 5.227438 1.111202 13 C 4.686902 2.749151 4.666109 5.389342 2.857790 14 H 5.335822 3.440160 5.007651 5.922472 2.953119 15 H 4.765242 2.456129 5.563343 5.926851 3.945885 16 C 3.409391 2.161534 3.418937 3.887861 2.498160 17 S 6.284644 5.044189 4.270935 5.987598 1.843355 18 O 7.505149 6.098952 5.275203 7.183501 2.611200 19 O 5.579054 3.833184 4.876316 5.968151 2.730836 11 12 13 14 15 11 H 0.000000 12 H 1.753679 0.000000 13 C 3.939786 3.052756 0.000000 14 H 4.049569 2.729727 1.106661 0.000000 15 H 5.011081 4.152909 1.108713 1.803705 0.000000 16 C 3.432018 2.922367 1.502651 2.181266 2.193773 17 S 2.420808 2.445578 2.704646 2.991041 3.578734 18 O 3.059540 2.640933 3.466888 3.307848 4.306540 19 O 3.659070 3.187223 1.432388 2.084229 1.995514 16 17 18 19 16 C 0.000000 17 S 3.107140 0.000000 18 O 4.174242 1.462940 0.000000 19 O 2.388845 1.683981 2.578559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074458 0.6928804 0.5699983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582590887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786645702711E-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 0.000049039 0.000041612 0.000241676 2 6 -0.000010193 -0.000002844 0.000152006 3 6 0.000004400 -0.000027786 -0.000162028 4 6 0.000075716 0.000020258 -0.000105706 5 6 0.000051515 0.000045356 0.000108188 6 1 -0.000010926 -0.000000629 0.000038145 7 1 -0.000005251 -0.000004917 0.000021320 8 1 0.000010218 0.000007171 -0.000017843 9 1 0.000003891 0.000006720 0.000014622 10 6 -0.000012338 -0.000132368 -0.000259381 11 1 0.000006263 0.000029431 -0.000038845 12 1 0.000012023 -0.000034519 -0.000055706 13 6 -0.000034774 -0.000040175 -0.000173262 14 1 -0.000007678 0.000000441 -0.000019671 15 1 -0.000002715 -0.000004942 -0.000017014 16 6 0.000006993 -0.000021738 -0.000064680 17 16 -0.000444955 0.000004810 0.000193589 18 8 0.000279551 0.000253925 0.000441197 19 8 0.000029220 -0.000139804 -0.000296605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444955 RMS 0.000129820 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044772593 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.18290 # 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 3.218912 0.318563 -0.196229 2 6 0 2.159895 1.206157 0.008487 3 6 0 0.634443 -0.672244 0.264516 4 6 0 1.703018 -1.557159 0.049324 5 6 0 2.988271 -1.061530 -0.178371 6 1 0 4.222526 0.700727 -0.374209 7 1 0 2.339607 2.280375 -0.016895 8 1 0 1.531898 -2.631802 0.064283 9 1 0 3.814382 -1.752274 -0.342885 10 6 0 -0.732910 -1.179511 0.529457 11 1 0 -0.842942 -2.256357 0.305648 12 1 0 -0.981140 -1.090862 1.609156 13 6 0 -0.299892 1.646505 0.409310 14 1 0 -0.704441 1.637354 1.439350 15 1 0 -0.076913 2.692800 0.118147 16 6 0 0.868923 0.717375 0.240799 17 16 0 -1.996708 -0.270860 -0.457771 18 8 0 -3.175633 -0.268154 0.408855 19 8 0 -1.327348 1.272563 -0.516147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396871 0.000000 3 C 2.805970 2.433300 0.000000 4 C 2.424163 2.801128 1.404007 0.000000 5 C 1.399347 2.421472 2.426562 1.396198 0.000000 6 H 1.088561 2.157860 3.894529 3.409597 2.160390 7 H 2.157323 1.089442 3.421218 3.890539 3.408103 8 H 3.408598 3.889398 2.164575 1.088284 2.155379 9 H 2.159736 3.407800 3.412831 2.156329 1.089335 10 C 4.288094 3.785650 1.482285 2.511352 3.789741 11 H 4.835365 4.592858 2.166511 2.652638 4.042287 12 H 4.783967 4.207677 2.143224 3.139301 4.353429 13 C 3.809474 2.530834 2.504105 3.795353 4.300098 14 H 4.450509 3.230746 2.916691 4.234731 4.851507 15 H 4.074101 2.688019 3.442524 4.608149 4.855746 16 C 2.423323 1.399817 1.409462 2.430202 2.798543 17 S 5.255333 4.435801 2.757855 3.949643 5.055022 18 O 6.449850 5.549932 3.834162 5.058856 6.242435 19 O 4.656280 3.527112 2.870598 4.184519 4.917993 6 7 8 9 10 6 H 0.000000 7 H 2.483615 0.000000 8 H 4.305520 4.978801 0.000000 9 H 2.486921 4.306215 2.479735 0.000000 10 C 5.376639 4.659364 2.730365 4.665501 0.000000 11 H 5.904703 5.551089 2.416419 4.729203 1.105348 12 H 5.849929 5.003662 3.328136 5.219671 1.111408 13 C 4.686220 2.747798 4.666734 5.389318 2.861522 14 H 5.333035 3.435163 5.011758 5.923318 2.960312 15 H 4.764026 2.455178 5.562603 5.925657 3.948962 16 C 3.409569 2.161547 3.418724 3.887876 2.499474 17 S 6.295223 5.050426 4.277575 5.998046 1.843218 18 O 7.502311 6.090495 5.278864 7.185265 2.609983 19 O 5.581061 3.835557 4.874038 5.968002 2.731174 11 12 13 14 15 11 H 0.000000 12 H 1.754027 0.000000 13 C 3.941825 3.065437 0.000000 14 H 4.057764 2.747464 1.106673 0.000000 15 H 5.011598 4.166153 1.108705 1.803699 0.000000 16 C 3.431875 2.926577 1.502600 2.181366 2.193617 17 S 2.419956 2.444580 2.703203 2.985014 3.577789 18 O 3.066766 2.633129 3.454823 3.286285 4.295791 19 O 3.655581 3.197272 1.432470 2.084479 1.995743 16 17 18 19 16 C 0.000000 17 S 3.110699 0.000000 18 O 4.166286 1.463186 0.000000 19 O 2.388474 1.683332 2.577905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107241 0.6922294 0.5695648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592444574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787278780180E-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=1.25D-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 0.000039399 0.000035086 0.000213598 2 6 -0.000013552 -0.000005336 0.000132617 3 6 0.000003135 -0.000024625 -0.000142873 4 6 0.000069123 0.000019672 -0.000091479 5 6 0.000040945 0.000039134 0.000098241 6 1 -0.000012054 -0.000001513 0.000033917 7 1 -0.000005393 -0.000005088 0.000018597 8 1 0.000009520 0.000007050 -0.000015486 9 1 0.000002546 0.000005979 0.000013363 10 6 -0.000014497 -0.000119366 -0.000230646 11 1 0.000005710 0.000032441 -0.000033887 12 1 0.000011731 -0.000031102 -0.000055850 13 6 -0.000029711 -0.000034871 -0.000154735 14 1 -0.000006352 0.000000778 -0.000017590 15 1 -0.000002347 -0.000004616 -0.000015453 16 6 0.000008167 -0.000018580 -0.000059510 17 16 -0.000396296 0.000006462 0.000189079 18 8 0.000271033 0.000221611 0.000374538 19 8 0.000018893 -0.000123115 -0.000256442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396296 RMS 0.000115289 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051835090 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.45216 # 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 3.221355 0.320774 -0.184761 2 6 0 2.160110 1.206610 0.015399 3 6 0 0.634526 -0.673717 0.256629 4 6 0 1.705427 -1.556854 0.044677 5 6 0 2.991673 -1.059567 -0.173213 6 1 0 4.225851 0.704368 -0.354420 7 1 0 2.338945 2.281075 -0.005557 8 1 0 1.535225 -2.631706 0.054991 9 1 0 3.819359 -1.749113 -0.334758 10 6 0 -0.732322 -1.185427 0.516338 11 1 0 -0.840183 -2.260008 0.280536 12 1 0 -0.978384 -1.109423 1.597707 13 6 0 -0.301664 1.645052 0.401077 14 1 0 -0.709085 1.638174 1.430022 15 1 0 -0.078155 2.690735 0.108143 16 6 0 0.867938 0.716060 0.237784 17 16 0 -2.003022 -0.270688 -0.456017 18 8 0 -3.169627 -0.259307 0.427458 19 8 0 -1.326189 1.268290 -0.526598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.806336 2.433358 0.000000 4 C 2.424080 2.800773 1.404167 0.000000 5 C 1.399367 2.421288 2.426888 1.396137 0.000000 6 H 1.088550 2.157846 3.894883 3.409537 2.160440 7 H 2.157206 1.089447 3.421196 3.890188 3.407940 8 H 3.408467 3.889051 2.164633 1.088293 2.155211 9 H 2.159754 3.407641 3.413118 2.156303 1.089327 10 C 4.288559 3.786680 1.482420 2.510587 3.789388 11 H 4.834565 4.592330 2.166023 2.651450 4.041047 12 H 4.781261 4.209258 2.142384 3.132881 4.347413 13 C 3.809013 2.530081 2.504797 3.795740 4.300099 14 H 4.448755 3.227953 2.920099 4.237600 4.852193 15 H 4.072993 2.687202 3.442310 4.607299 4.854665 16 C 2.423502 1.399929 1.409367 2.429982 2.798574 17 S 5.264743 4.442557 2.761695 3.956958 5.064513 18 O 6.446390 5.542995 3.830469 5.059278 6.242022 19 O 4.657767 3.528717 2.868665 4.183120 4.918103 6 7 8 9 10 6 H 0.000000 7 H 2.483570 0.000000 8 H 4.305400 4.978458 0.000000 9 H 2.487005 4.306090 2.479545 0.000000 10 C 5.377084 4.660654 2.728797 4.664752 0.000000 11 H 5.903846 5.550688 2.414869 4.727677 1.105423 12 H 5.846768 5.007055 3.318968 5.211714 1.111612 13 C 4.685515 2.746397 4.667397 5.389308 2.865374 14 H 5.330086 3.429970 5.015926 5.924100 2.967842 15 H 4.762781 2.454205 5.561852 5.924443 3.952113 16 C 3.409753 2.161561 3.418511 3.887900 2.500816 17 S 6.305546 5.056391 4.284242 6.008375 1.843069 18 O 7.498873 6.081563 5.282295 7.186544 2.608841 19 O 5.583261 3.838024 4.871951 5.968098 2.731506 11 12 13 14 15 11 H 0.000000 12 H 1.754391 0.000000 13 C 3.943860 3.078475 0.000000 14 H 4.066243 2.765850 1.106692 0.000000 15 H 5.012012 4.179762 1.108701 1.803696 0.000000 16 C 3.431689 2.930987 1.502552 2.181451 2.193454 17 S 2.419112 2.443592 2.701720 2.979123 3.576789 18 O 3.074199 2.625590 3.442745 3.264941 4.285080 19 O 3.651925 3.207360 1.432543 2.084704 1.995955 16 17 18 19 16 C 0.000000 17 S 3.114072 0.000000 18 O 4.158034 1.463429 0.000000 19 O 2.388186 1.682718 2.577215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136887 0.6916240 0.5691674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610402437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833059871E-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 0.000030571 0.000028995 0.000185854 2 6 -0.000016188 -0.000007571 0.000113769 3 6 0.000001986 -0.000021618 -0.000123896 4 6 0.000062668 0.000019101 -0.000077760 5 6 0.000030901 0.000033079 0.000088055 6 1 -0.000013063 -0.000002327 0.000029736 7 1 -0.000005450 -0.000005206 0.000015952 8 1 0.000008810 0.000006897 -0.000013212 9 1 0.000001232 0.000005270 0.000012071 10 6 -0.000016557 -0.000106451 -0.000201686 11 1 0.000005176 0.000035552 -0.000028766 12 1 0.000011457 -0.000027579 -0.000056095 13 6 -0.000024757 -0.000029870 -0.000136037 14 1 -0.000005109 0.000001022 -0.000015540 15 1 -0.000002006 -0.000004314 -0.000013805 16 6 0.000009642 -0.000015422 -0.000054011 17 16 -0.000349336 0.000007520 0.000183750 18 8 0.000260095 0.000189783 0.000309637 19 8 0.000009930 -0.000106861 -0.000218017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349336 RMS 0.000101222 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060957527 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.72143 # 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 3.223654 0.322917 -0.173281 2 6 0 2.160202 1.207014 0.022202 3 6 0 0.634583 -0.675181 0.248710 4 6 0 1.707815 -1.556554 0.040159 5 6 0 2.994993 -1.057653 -0.167904 6 1 0 4.228972 0.707912 -0.334627 7 1 0 2.338130 2.281711 0.005587 8 1 0 1.538568 -2.631600 0.045925 9 1 0 3.824250 -1.746014 -0.326362 10 6 0 -0.731750 -1.191377 0.503000 11 1 0 -0.837429 -2.263474 0.254874 12 1 0 -0.975625 -1.128365 1.585906 13 6 0 -0.303412 1.643674 0.392753 14 1 0 -0.713513 1.639239 1.420674 15 1 0 -0.079327 2.688686 0.097877 16 6 0 0.866891 0.714740 0.234654 17 16 0 -2.009253 -0.270457 -0.454185 18 8 0 -3.163231 -0.250563 0.445964 19 8 0 -1.325241 1.264107 -0.536847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396700 0.000000 3 C 2.806699 2.433408 0.000000 4 C 2.423991 2.800408 1.404329 0.000000 5 C 1.399388 2.421101 2.427218 1.396073 0.000000 6 H 1.088539 2.157832 3.895235 3.409472 2.160490 7 H 2.157086 1.089453 3.421167 3.889829 3.407773 8 H 3.408333 3.888695 2.164691 1.088302 2.155042 9 H 2.159774 3.407481 3.413410 2.156277 1.089320 10 C 4.289016 3.787721 1.482562 2.509792 3.789012 11 H 4.833748 4.591754 2.165533 2.650303 4.039827 12 H 4.778588 4.211007 2.141551 3.126265 4.341275 13 C 3.808541 2.529303 2.505528 3.796159 4.300114 14 H 4.446873 3.225024 2.923594 4.240490 4.852817 15 H 4.071864 2.686368 3.442095 4.606438 4.853570 16 C 2.423688 1.400044 1.409270 2.429765 2.798615 17 S 5.273927 4.449069 2.765454 3.964217 5.073866 18 O 6.442409 5.535616 3.826565 5.059385 6.241150 19 O 4.659449 3.530455 2.866853 4.181925 4.918446 6 7 8 9 10 6 H 0.000000 7 H 2.483520 0.000000 8 H 4.305279 4.978107 0.000000 9 H 2.487091 4.305962 2.479355 0.000000 10 C 5.377516 4.661965 2.727180 4.663969 0.000000 11 H 5.902970 5.550226 2.413408 4.726187 1.105498 12 H 5.843645 5.010688 3.309445 5.203563 1.111814 13 C 4.684788 2.744946 4.668099 5.389314 2.869345 14 H 5.326970 3.424582 5.020147 5.924810 2.975709 15 H 4.761509 2.453211 5.561091 5.923214 3.955335 16 C 3.409943 2.161576 3.418297 3.887933 2.502188 17 S 6.315611 5.062083 4.290937 6.018585 1.842908 18 O 7.494842 6.072175 5.285478 7.187332 2.607773 19 O 5.585654 3.840578 4.870068 5.968450 2.731833 11 12 13 14 15 11 H 0.000000 12 H 1.754770 0.000000 13 C 3.945883 3.091874 0.000000 14 H 4.074999 2.784895 1.106718 0.000000 15 H 5.012310 4.193741 1.108700 1.803698 0.000000 16 C 3.431453 2.935606 1.502506 2.181518 2.193286 17 S 2.418275 2.442614 2.700203 2.973378 3.575740 18 O 3.081831 2.618324 3.430675 3.243845 4.274437 19 O 3.648097 3.217489 1.432607 2.084904 1.996147 16 17 18 19 16 C 0.000000 17 S 3.117261 0.000000 18 O 4.149499 1.463669 0.000000 19 O 2.387983 1.682139 2.576499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163336 0.6910640 0.5688051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635630647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310152419E-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=6.05D-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=3.83D-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 0.000022543 0.000023355 0.000158562 2 6 -0.000018144 -0.000009532 0.000095638 3 6 0.000000938 -0.000018780 -0.000105137 4 6 0.000056341 0.000018550 -0.000064698 5 6 0.000021390 0.000027256 0.000077548 6 1 -0.000013949 -0.000003068 0.000025621 7 1 -0.000005430 -0.000005276 0.000013410 8 1 0.000008091 0.000006719 -0.000011039 9 1 -0.000000045 0.000004598 0.000010729 10 6 -0.000018515 -0.000093690 -0.000172506 11 1 0.000004661 0.000038741 -0.000023473 12 1 0.000011202 -0.000023945 -0.000056426 13 6 -0.000019978 -0.000025210 -0.000117275 14 1 -0.000003956 0.000001172 -0.000013539 15 1 -0.000001698 -0.000004039 -0.000012083 16 6 0.000011369 -0.000012281 -0.000048147 17 16 -0.000304125 0.000007879 0.000177650 18 8 0.000246908 0.000158782 0.000246678 19 8 0.000002399 -0.000091230 -0.000181513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304125 RMS 0.000087715 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.073031265 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.99069 # 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 3.225809 0.324989 -0.161796 2 6 0 2.160176 1.207368 0.028889 3 6 0 0.634615 -0.676632 0.240763 4 6 0 1.710179 -1.556261 0.035781 5 6 0 2.998229 -1.055789 -0.162439 6 1 0 4.231888 0.711353 -0.314846 7 1 0 2.337164 2.282283 0.016523 8 1 0 1.541922 -2.631487 0.037105 9 1 0 3.829049 -1.742985 -0.317687 10 6 0 -0.731195 -1.197353 0.489435 11 1 0 -0.834679 -2.266734 0.228649 12 1 0 -0.972867 -1.147694 1.573734 13 6 0 -0.305131 1.642374 0.384345 14 1 0 -0.717721 1.640552 1.411313 15 1 0 -0.080425 2.686657 0.087356 16 6 0 0.865784 0.713416 0.231408 17 16 0 -2.015400 -0.270166 -0.452274 18 8 0 -3.156448 -0.241939 0.464369 19 8 0 -1.324505 1.260021 -0.546892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396613 0.000000 3 C 2.807060 2.433450 0.000000 4 C 2.423897 2.800034 1.404494 0.000000 5 C 1.399407 2.420913 2.427551 1.396008 0.000000 6 H 1.088528 2.157817 3.895584 3.409403 2.160539 7 H 2.156963 1.089459 3.421131 3.889461 3.407603 8 H 3.408194 3.888330 2.164750 1.088312 2.154872 9 H 2.159796 3.407321 3.413705 2.156250 1.089312 10 C 4.289465 3.788774 1.482709 2.508969 3.788613 11 H 4.832912 4.591126 2.165039 2.649202 4.038629 12 H 4.775955 4.212935 2.140727 3.119449 4.335015 13 C 3.808059 2.528501 2.506298 3.796609 4.300145 14 H 4.444863 3.221961 2.927173 4.243395 4.853374 15 H 4.070717 2.685518 3.441878 4.605570 4.852464 16 C 2.423882 1.400161 1.409170 2.429549 2.798665 17 S 5.282884 4.455340 2.769132 3.971420 5.083078 18 O 6.437912 5.527805 3.822449 5.059169 6.239816 19 O 4.661324 3.532322 2.865166 4.180940 4.919025 6 7 8 9 10 6 H 0.000000 7 H 2.483466 0.000000 8 H 4.305155 4.977747 0.000000 9 H 2.487180 4.305833 2.479165 0.000000 10 C 5.377938 4.663298 2.725510 4.663152 0.000000 11 H 5.902074 5.549697 2.412046 4.724738 1.105574 12 H 5.840570 5.014575 3.299551 5.195213 1.112014 13 C 4.684037 2.743447 4.668840 5.389337 2.873435 14 H 5.323689 3.419003 5.024415 5.925443 2.983914 15 H 4.760213 2.452198 5.560322 5.921974 3.958624 16 C 3.410139 2.161592 3.418083 3.887975 2.503589 17 S 6.325414 5.067502 4.297659 6.028672 1.842735 18 O 7.490224 6.062347 5.288400 7.187623 2.606779 19 O 5.588236 3.843212 4.868397 5.969062 2.732156 11 12 13 14 15 11 H 0.000000 12 H 1.755163 0.000000 13 C 3.947884 3.105640 0.000000 14 H 4.084024 2.804603 1.106751 0.000000 15 H 5.012478 4.208090 1.108702 1.803703 0.000000 16 C 3.431162 2.940444 1.502463 2.181569 2.193112 17 S 2.417445 2.441646 2.698659 2.967788 3.574650 18 O 3.089655 2.611342 3.418633 3.223021 4.263887 19 O 3.644090 3.227661 1.432662 2.085079 1.996320 16 17 18 19 16 C 0.000000 17 S 3.120268 0.000000 18 O 4.140692 1.463907 0.000000 19 O 2.387864 1.681594 2.575762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186530 0.6905492 0.5684773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667559760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788711900529E-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 0.000015311 0.000018179 0.000131831 2 6 -0.000019461 -0.000011218 0.000078352 3 6 -0.000000019 -0.000016121 -0.000086643 4 6 0.000050161 0.000018027 -0.000052404 5 6 0.000012421 0.000021712 0.000066698 6 1 -0.000014711 -0.000003737 0.000021614 7 1 -0.000005341 -0.000005303 0.000010981 8 1 0.000007366 0.000006520 -0.000008995 9 1 -0.000001280 0.000003969 0.000009322 10 6 -0.000020380 -0.000081144 -0.000143169 11 1 0.000004165 0.000041986 -0.000018007 12 1 0.000010970 -0.000020201 -0.000056827 13 6 -0.000015430 -0.000020927 -0.000098573 14 1 -0.000002898 0.000001228 -0.000011605 15 1 -0.000001428 -0.000003794 -0.000010300 16 6 0.000013293 -0.000009179 -0.000041914 17 16 -0.000260665 0.000007520 0.000170817 18 8 0.000231634 0.000128899 0.000185866 19 8 -0.000003706 -0.000076416 -0.000147045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260665 RMS 0.000074890 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089519433 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 14.25995 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001355 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 3.058387 0.273310 -0.575767 2 6 0 2.180708 1.198940 -0.125755 3 6 0 0.632043 -0.606681 0.667669 4 6 0 1.614158 -1.555140 0.141624 5 6 0 2.765936 -1.139639 -0.433677 6 1 0 3.995189 0.552904 -1.052655 7 1 0 2.377972 2.266511 -0.230694 8 1 0 1.384984 -2.614276 0.252911 9 1 0 3.505558 -1.847956 -0.807283 10 6 0 -0.573418 -1.047421 1.138161 11 1 0 -0.834366 -2.097736 1.157580 12 1 0 -1.201723 -0.464789 1.803783 13 6 0 0.020993 1.772238 0.885016 14 1 0 -0.821098 1.595618 1.544104 15 1 0 0.134772 2.813570 0.608462 16 6 0 0.934182 0.819708 0.535385 17 16 0 -1.942531 -0.165570 -0.591705 18 8 0 -3.208411 -0.652960 -0.150269 19 8 0 -1.424139 1.184653 -0.548433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352635 0.000000 3 C 2.864901 2.507619 0.000000 4 C 2.437966 2.824435 1.463164 0.000000 5 C 1.449877 2.430280 2.459777 1.352850 0.000000 6 H 1.087747 2.137486 3.951569 3.396978 2.181491 7 H 2.134219 1.090702 3.480022 3.914978 3.434178 8 H 3.438770 3.913717 2.183891 1.089346 2.133772 9 H 2.180213 3.391649 3.460250 2.136249 1.090108 10 C 4.227515 3.772113 1.367023 2.456899 3.691945 11 H 4.876461 4.648192 2.147932 2.705891 4.051199 12 H 4.935138 4.234614 2.161848 3.446857 4.604776 13 C 3.688690 2.452488 2.465741 3.763277 4.213394 14 H 4.614407 3.457835 2.780266 4.221931 4.925450 15 H 4.050042 2.707759 3.456718 4.635963 4.861784 16 C 2.458751 1.461079 1.464026 2.501463 2.851919 17 S 5.020164 4.368077 2.899834 3.888279 4.810763 18 O 6.349156 5.698486 3.926863 4.914906 6.000833 19 O 4.574312 3.629571 2.985912 4.148964 4.792936 6 7 8 9 10 6 H 0.000000 7 H 2.495488 0.000000 8 H 4.306821 5.004196 0.000000 9 H 2.462534 4.304967 2.491604 0.000000 10 C 5.313463 4.643987 2.659706 4.589515 0.000000 11 H 5.935961 5.594020 2.451683 4.770536 1.082419 12 H 6.016879 4.940983 3.703586 5.557815 1.085026 13 C 4.586456 2.654141 4.636974 5.302063 2.892729 14 H 5.570192 3.719416 4.925158 6.008924 2.685478 15 H 4.772079 2.456705 5.581304 5.924217 3.960981 16 C 3.458731 2.182807 3.474947 3.940959 2.474342 17 S 5.998767 4.971126 4.216858 5.706011 2.375830 18 O 7.359366 6.303765 5.010848 6.851063 2.959534 19 O 5.479276 3.965782 4.792201 5.793586 2.924121 11 12 13 14 15 11 H 0.000000 12 H 1.794169 0.000000 13 C 3.972735 2.709882 0.000000 14 H 3.713548 2.111300 1.083840 0.000000 15 H 5.036039 3.736664 1.083421 1.809012 0.000000 16 C 3.467905 2.796580 1.365090 2.168077 2.149392 17 S 2.832189 2.525211 3.129093 2.986817 3.825031 18 O 3.071472 2.807228 4.169226 3.691377 4.875385 19 O 3.745983 2.881502 2.118593 2.216137 2.534163 16 17 18 19 16 C 0.000000 17 S 3.242928 0.000000 18 O 4.449713 1.426488 0.000000 19 O 2.620979 1.446964 2.592100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972855 0.6881946 0.5905309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9613777253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= -0.008558 0.007187 0.006254 Rot= 0.999979 0.005719 -0.002458 0.001786 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387247782180E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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 0.000085660 -0.000115661 -0.000123973 2 6 0.000134227 0.000076145 0.000050587 3 6 0.000350678 0.000074949 0.000146817 4 6 -0.000043851 -0.000054353 -0.000022125 5 6 0.000067468 0.000000556 -0.000118105 6 1 -0.000000758 -0.000011935 -0.000022829 7 1 0.000022984 0.000001960 -0.000011651 8 1 -0.000000458 -0.000006981 -0.000018600 9 1 -0.000001188 -0.000001668 -0.000015129 10 6 0.000597012 -0.000321570 0.001379105 11 1 0.000085884 -0.000024459 0.000149461 12 1 0.000083981 -0.000064556 -0.000023834 13 6 0.000937010 0.000606129 0.001398718 14 1 0.000166555 0.000091789 -0.000067612 15 1 0.000206809 0.000048696 0.000260780 16 6 0.000468470 -0.000061699 0.000225697 17 16 -0.001730943 0.000025049 -0.001563595 18 8 -0.000159477 -0.000416527 -0.000117381 19 8 -0.001270065 0.000154136 -0.001506331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730943 RMS 0.000527030 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 = 0.000003088 at pt 19 Maximum DWI gradient std dev = 0.062601930 at pt 21 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 3.059018 0.273373 -0.576984 2 6 0 2.183780 1.199219 -0.125851 3 6 0 0.632808 -0.607473 0.670761 4 6 0 1.614991 -1.555854 0.140526 5 6 0 2.765780 -1.140744 -0.434748 6 1 0 3.995354 0.551439 -1.055833 7 1 0 2.381168 2.266751 -0.231412 8 1 0 1.384920 -2.614950 0.251010 9 1 0 3.505341 -1.848469 -0.809449 10 6 0 -0.563130 -1.050678 1.152946 11 1 0 -0.825243 -2.100477 1.173951 12 1 0 -1.201362 -0.462425 1.803277 13 6 0 0.036256 1.777369 0.900239 14 1 0 -0.819864 1.598823 1.539600 15 1 0 0.157287 2.820809 0.635924 16 6 0 0.936442 0.822291 0.538904 17 16 0 -1.949357 -0.164005 -0.598288 18 8 0 -3.209850 -0.656684 -0.151328 19 8 0 -1.436069 1.183127 -0.561022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351575 0.000000 3 C 2.866925 2.510826 0.000000 4 C 2.438464 2.825758 1.464670 0.000000 5 C 1.451188 2.430961 2.460914 1.351877 0.000000 6 H 1.087815 2.136887 3.953596 3.396776 2.181990 7 H 2.133649 1.090747 3.483080 3.916334 3.435155 8 H 3.439563 3.915111 2.184451 1.089415 2.133148 9 H 2.180701 3.391495 3.461581 2.135767 1.090058 10 C 4.226787 3.773973 1.363524 2.454466 3.689244 11 H 4.877338 4.650989 2.146665 2.705425 4.050240 12 H 4.935371 4.235775 2.160511 3.448503 4.605115 13 C 3.685280 2.449281 2.469009 3.765627 4.212823 14 H 4.613294 3.457642 2.780805 4.223495 4.925456 15 H 4.047298 2.704909 3.461279 4.639558 4.862559 16 C 2.460051 1.462815 1.467585 2.504936 2.854467 17 S 5.027482 4.377716 2.911138 3.897135 4.818016 18 O 6.351764 5.704058 3.929920 4.916582 6.001899 19 O 4.586253 3.645949 3.000631 4.159706 4.803317 6 7 8 9 10 6 H 0.000000 7 H 2.495508 0.000000 8 H 4.306765 5.005621 0.000000 9 H 2.461783 4.304989 2.491637 0.000000 10 C 5.312745 4.646576 2.656187 4.586929 0.000000 11 H 5.936560 5.597213 2.449760 4.769837 1.082230 12 H 6.017332 4.941951 3.705638 5.558823 1.084580 13 C 4.582966 2.649291 4.640351 5.301348 2.901892 14 H 5.569525 3.718766 4.927212 6.009098 2.689846 15 H 4.768946 2.450490 5.585940 5.924587 3.971741 16 C 3.460273 2.183366 3.478310 3.943382 2.476646 17 S 6.005064 4.979620 4.224434 5.712770 2.403047 18 O 7.361566 6.309704 5.010847 6.851808 2.976826 19 O 5.490375 3.981731 4.800288 5.802571 2.947812 11 12 13 14 15 11 H 0.000000 12 H 1.794639 0.000000 13 C 3.981807 2.713642 0.000000 14 H 3.717330 2.112773 1.083329 0.000000 15 H 5.047167 3.740089 1.083180 1.806850 0.000000 16 C 3.471223 2.796308 1.361276 2.165411 2.147224 17 S 2.855588 2.532995 3.155498 2.992303 3.856208 18 O 3.086624 2.809313 4.191373 3.695752 4.904114 19 O 3.763680 2.890127 2.157810 2.228255 2.579431 16 17 18 19 16 C 0.000000 17 S 3.254814 0.000000 18 O 4.455954 1.425254 0.000000 19 O 2.639857 1.442087 2.588253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828449 0.6852944 0.5889778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5790186675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000381 0.000091 0.000332 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422990170625E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.000120517 -0.000100978 -0.000188211 2 6 0.000333295 0.000067294 0.000063107 3 6 0.000355732 0.000026780 0.000338025 4 6 0.000021531 -0.000080039 -0.000085445 5 6 0.000043859 -0.000073466 -0.000187636 6 1 -0.000000979 -0.000018516 -0.000038980 7 1 0.000038717 0.000001829 -0.000009354 8 1 -0.000000675 -0.000007723 -0.000023210 9 1 -0.000004294 -0.000005146 -0.000028219 10 6 0.001162845 -0.000417814 0.002061676 11 1 0.000125468 -0.000038497 0.000224922 12 1 0.000065619 -0.000028183 -0.000000731 13 6 0.001749735 0.000804788 0.002083631 14 1 0.000129513 0.000087232 -0.000061553 15 1 0.000285853 0.000049248 0.000368853 16 6 0.000536729 0.000118787 0.000422520 17 16 -0.002648734 0.000334771 -0.002445807 18 8 -0.000260531 -0.000716214 -0.000193011 19 8 -0.002054199 -0.000004153 -0.002300576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648734 RMS 0.000820283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002065 at pt 14 Maximum DWI gradient std dev = 0.038771811 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 3.059766 0.273230 -0.578319 2 6 0 2.187021 1.199412 -0.125623 3 6 0 0.634000 -0.607994 0.673904 4 6 0 1.615795 -1.556435 0.139548 5 6 0 2.765665 -1.141803 -0.436049 6 1 0 3.995454 0.549901 -1.059376 7 1 0 2.384689 2.266869 -0.231781 8 1 0 1.384752 -2.615473 0.249131 9 1 0 3.504855 -1.849122 -0.812107 10 6 0 -0.553015 -1.053422 1.167814 11 1 0 -0.815371 -2.102933 1.191660 12 1 0 -1.199973 -0.460158 1.804152 13 6 0 0.050970 1.782202 0.915240 14 1 0 -0.817594 1.602328 1.536511 15 1 0 0.180290 2.827703 0.664208 16 6 0 0.939136 0.824616 0.542526 17 16 0 -1.956507 -0.162513 -0.605066 18 8 0 -3.211419 -0.660869 -0.152394 19 8 0 -1.447749 1.182120 -0.573576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350715 0.000000 3 C 2.868616 2.513530 0.000000 4 C 2.438864 2.826891 1.465946 0.000000 5 C 1.452258 2.431559 2.461898 1.351086 0.000000 6 H 1.087876 2.136396 3.955294 3.396594 2.182380 7 H 2.133171 1.090783 3.485687 3.917492 3.435973 8 H 3.440196 3.916303 2.184956 1.089472 2.132626 9 H 2.181087 3.391388 3.462721 2.135383 1.090010 10 C 4.226248 3.775717 1.360646 2.452364 3.686980 11 H 4.878079 4.653501 2.145598 2.704841 4.049324 12 H 4.935524 4.236736 2.159345 3.449823 4.605369 13 C 3.682468 2.446580 2.472084 3.767874 4.212523 14 H 4.612259 3.457274 2.781499 4.225006 4.925545 15 H 4.044822 2.702245 3.465539 4.642909 4.863301 16 C 2.461177 1.464279 1.470625 2.507920 2.856679 17 S 5.035234 4.387884 2.923174 3.906253 4.825607 18 O 6.354661 5.710037 3.933550 4.918259 6.003107 19 O 4.598238 3.662310 3.015691 4.170555 4.813770 6 7 8 9 10 6 H 0.000000 7 H 2.495487 0.000000 8 H 4.306687 5.006837 0.000000 9 H 2.461127 4.304990 2.491657 0.000000 10 C 5.312212 4.649011 2.653097 4.584707 0.000000 11 H 5.937064 5.600155 2.447775 4.769051 1.082069 12 H 6.017680 4.942823 3.707327 5.559625 1.084178 13 C 4.580024 2.645147 4.643514 5.300902 2.910215 14 H 5.568811 3.717941 4.929252 6.009333 2.694244 15 H 4.765983 2.444729 5.590276 5.924941 3.981769 16 C 3.461594 2.183866 3.481216 3.945480 2.478815 17 S 6.011636 4.988709 4.232101 5.719615 2.430353 18 O 7.363940 6.316200 5.010638 6.852409 2.994021 19 O 5.501287 3.997635 4.808495 5.811507 2.971639 11 12 13 14 15 11 H 0.000000 12 H 1.794930 0.000000 13 C 3.990141 2.717204 0.000000 14 H 3.721275 2.114638 1.082929 0.000000 15 H 5.057738 3.743611 1.082965 1.805056 0.000000 16 C 3.474221 2.796092 1.358207 2.163087 2.145463 17 S 2.880217 2.542690 3.181699 2.999690 3.888232 18 O 3.102753 2.813232 4.213267 3.702008 4.933626 19 O 3.782530 2.900355 2.196093 2.241905 2.624988 16 17 18 19 16 C 0.000000 17 S 3.267436 0.000000 18 O 4.462812 1.424106 0.000000 19 O 2.659081 1.438007 2.585447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684233 0.6822922 0.5873781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1889326213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470682109790E-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 0.000154938 -0.000113783 -0.000238234 2 6 0.000472334 0.000047923 0.000109857 3 6 0.000396889 0.000034329 0.000456557 4 6 0.000058399 -0.000075078 -0.000107453 5 6 0.000030869 -0.000112755 -0.000254314 6 1 -0.000001229 -0.000022849 -0.000050445 7 1 0.000051449 0.000000167 -0.000003830 8 1 -0.000003149 -0.000006161 -0.000027289 9 1 -0.000009139 -0.000008919 -0.000040694 10 6 0.001456567 -0.000390998 0.002443234 11 1 0.000152111 -0.000034697 0.000272871 12 1 0.000072248 -0.000012331 0.000022782 13 6 0.002117205 0.000856824 0.002420326 14 1 0.000128706 0.000088829 -0.000041692 15 1 0.000329424 0.000044331 0.000427406 16 6 0.000627809 0.000191835 0.000556491 17 16 -0.003260606 0.000467088 -0.002989608 18 8 -0.000340500 -0.000964426 -0.000238285 19 8 -0.002434325 0.000010669 -0.002717680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260606 RMS 0.000986674 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021714767 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80756 # 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 3.060657 0.272883 -0.579774 2 6 0 2.190511 1.199505 -0.125039 3 6 0 0.635624 -0.608229 0.677177 4 6 0 1.616572 -1.556872 0.138673 5 6 0 2.765556 -1.142843 -0.437622 6 1 0 3.995547 0.548263 -1.063240 7 1 0 2.388647 2.266856 -0.231675 8 1 0 1.384418 -2.615822 0.247226 9 1 0 3.504036 -1.849946 -0.815345 10 6 0 -0.543041 -1.055522 1.182743 11 1 0 -0.804988 -2.104887 1.210395 12 1 0 -1.197520 -0.457783 1.806393 13 6 0 0.065140 1.786648 0.929953 14 1 0 -0.814200 1.605990 1.535006 15 1 0 0.203307 2.834038 0.692670 16 6 0 0.942313 0.826717 0.546329 17 16 0 -1.964009 -0.161055 -0.612040 18 8 0 -3.213107 -0.665593 -0.153506 19 8 0 -1.459226 1.181590 -0.586042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350024 0.000000 3 C 2.870029 2.515775 0.000000 4 C 2.439170 2.827819 1.467027 0.000000 5 C 1.453125 2.432072 2.462762 1.350444 0.000000 6 H 1.087931 2.135999 3.956717 3.396426 2.182685 7 H 2.132767 1.090810 3.487867 3.918437 3.436643 8 H 3.440686 3.917280 2.185401 1.089520 2.132188 9 H 2.181395 3.391315 3.463707 2.135079 1.089964 10 C 4.225845 3.777267 1.358279 2.450584 3.685108 11 H 4.878700 4.655685 2.144684 2.704231 4.048491 12 H 4.935558 4.237427 2.158282 3.450855 4.605527 13 C 3.680201 2.444370 2.474830 3.769906 4.212413 14 H 4.611288 3.456771 2.782198 4.226356 4.925646 15 H 4.042657 2.699875 3.469343 4.645892 4.863975 16 C 2.462158 1.465505 1.473177 2.510439 2.858591 17 S 5.043472 4.398674 2.936007 3.915665 4.833541 18 O 6.357874 5.716510 3.937773 4.919913 6.004407 19 O 4.610329 3.678781 3.031101 4.181497 4.824293 6 7 8 9 10 6 H 0.000000 7 H 2.495434 0.000000 8 H 4.306594 5.007830 0.000000 9 H 2.460577 4.304976 2.491666 0.000000 10 C 5.311813 4.651190 2.650439 4.582826 0.000000 11 H 5.937488 5.602768 2.445865 4.768261 1.081918 12 H 6.017879 4.943478 3.708711 5.560238 1.083777 13 C 4.577610 2.641716 4.646327 5.300649 2.917485 14 H 5.568064 3.717006 4.931125 6.009559 2.698381 15 H 4.763305 2.439635 5.594141 5.925253 3.990725 16 C 3.462728 2.184301 3.483676 3.947291 2.480751 17 S 6.018557 4.998505 4.239833 5.726535 2.457736 18 O 7.366529 6.323371 5.010112 6.852790 3.011123 19 O 5.512112 4.013666 4.816740 5.820374 2.995441 11 12 13 14 15 11 H 0.000000 12 H 1.795061 0.000000 13 C 3.997476 2.720281 0.000000 14 H 3.725058 2.116540 1.082574 0.000000 15 H 5.067314 3.746836 1.082783 1.803594 0.000000 16 C 3.476830 2.795816 1.355753 2.161038 2.144034 17 S 2.905698 2.554284 3.207606 3.009038 3.920473 18 O 3.119428 2.819039 4.234888 3.710244 4.963397 19 O 3.802123 2.912006 2.233390 2.257215 2.670151 16 17 18 19 16 C 0.000000 17 S 3.280887 0.000000 18 O 4.470377 1.423045 0.000000 19 O 2.678729 1.434635 2.583654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541131 0.6791833 0.5857327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7932779942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524280296469E-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=3.33D-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=7.53D-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 0.000183153 -0.000132529 -0.000270751 2 6 0.000571782 0.000025137 0.000166937 3 6 0.000441979 0.000057365 0.000535320 4 6 0.000077636 -0.000057079 -0.000108624 5 6 0.000016741 -0.000134959 -0.000314086 6 1 -0.000001188 -0.000025661 -0.000057757 7 1 0.000061572 -0.000001784 0.000004204 8 1 -0.000005908 -0.000003580 -0.000028623 9 1 -0.000014983 -0.000012160 -0.000051929 10 6 0.001585389 -0.000300130 0.002594650 11 1 0.000165647 -0.000025704 0.000297777 12 1 0.000079413 0.000001541 0.000045913 13 6 0.002242953 0.000824145 0.002521765 14 1 0.000127667 0.000085487 -0.000015039 15 1 0.000341408 0.000033700 0.000445167 16 6 0.000703909 0.000221334 0.000642413 17 16 -0.003612974 0.000539494 -0.003265265 18 8 -0.000384476 -0.001150080 -0.000267665 19 8 -0.002579720 0.000055463 -0.002874406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612974 RMS 0.001063024 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015042732 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07677 # 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 3.061689 0.272354 -0.581339 2 6 0 2.194289 1.199503 -0.124097 3 6 0 0.637657 -0.608200 0.680634 4 6 0 1.617327 -1.557173 0.137902 5 6 0 2.765413 -1.143883 -0.439486 6 1 0 3.995663 0.546509 -1.067371 7 1 0 2.393104 2.266721 -0.231011 8 1 0 1.383920 -2.616003 0.245341 9 1 0 3.502841 -1.850941 -0.819215 10 6 0 -0.533200 -1.056949 1.197650 11 1 0 -0.794310 -2.106248 1.229830 12 1 0 -1.194136 -0.455149 1.809805 13 6 0 0.078826 1.790694 0.944355 14 1 0 -0.809798 1.609645 1.535004 15 1 0 0.225955 2.839721 0.720820 16 6 0 0.945963 0.828645 0.550343 17 16 0 -1.971839 -0.159599 -0.619171 18 8 0 -3.214869 -0.670847 -0.154681 19 8 0 -1.470565 1.181430 -0.598393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349465 0.000000 3 C 2.871216 2.517635 0.000000 4 C 2.439397 2.828567 1.467945 0.000000 5 C 1.453833 2.432511 2.463528 1.349921 0.000000 6 H 1.087978 2.135677 3.957913 3.396269 2.182929 7 H 2.132424 1.090831 3.489679 3.919195 3.437193 8 H 3.441063 3.918069 2.185786 1.089560 2.131817 9 H 2.181647 3.391269 3.464568 2.134838 1.089920 10 C 4.225526 3.778596 1.356314 2.449093 3.683560 11 H 4.879222 4.657556 2.143897 2.703661 4.047763 12 H 4.935470 4.237838 2.157294 3.451672 4.605615 13 C 3.678392 2.442597 2.477203 3.771680 4.212423 14 H 4.610386 3.456208 2.782788 4.227478 4.925714 15 H 4.040838 2.697876 3.472646 4.648482 4.864592 16 C 2.463018 1.466534 1.475314 2.512562 2.860250 17 S 5.052170 4.410089 2.949611 3.925365 4.841762 18 O 6.361355 5.723472 3.942541 4.921514 6.005717 19 O 4.622557 3.695462 3.046848 4.192512 4.834857 6 7 8 9 10 6 H 0.000000 7 H 2.495361 0.000000 8 H 4.306494 5.008628 0.000000 9 H 2.460126 4.304955 2.491671 0.000000 10 C 5.311496 4.653075 2.648186 4.581243 0.000000 11 H 5.937852 5.605044 2.444127 4.767523 1.081777 12 H 6.017929 4.943864 3.709880 5.560717 1.083390 13 C 4.575659 2.638933 4.648749 5.300525 2.923663 14 H 5.567322 3.716065 4.932720 6.009730 2.702044 15 H 4.761002 2.435332 5.597489 5.925537 3.998464 16 C 3.463708 2.184672 3.485747 3.948860 2.482417 17 S 6.025824 5.009035 4.247637 5.733479 2.485108 18 O 7.369309 6.331231 5.009242 6.852872 3.028072 19 O 5.522926 4.029983 4.824984 5.829134 3.019067 11 12 13 14 15 11 H 0.000000 12 H 1.795093 0.000000 13 C 4.003751 2.722728 0.000000 14 H 3.728436 2.118161 1.082265 0.000000 15 H 5.075691 3.749494 1.082622 1.802433 0.000000 16 C 3.479059 2.795424 1.353776 2.159216 2.142871 17 S 2.931693 2.567508 3.233186 3.020105 3.952442 18 O 3.136296 2.826498 4.256230 3.720221 4.992981 19 O 3.822113 2.924759 2.269777 2.274063 2.714485 16 17 18 19 16 C 0.000000 17 S 3.295142 0.000000 18 O 4.478622 1.422058 0.000000 19 O 2.698825 1.431805 2.582713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399966 0.6759808 0.5840489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3949706042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000461 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579820556339E-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=7.31D-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 0.000204288 -0.000150765 -0.000288504 2 6 0.000641836 0.000003825 0.000223514 3 6 0.000483343 0.000084933 0.000587753 4 6 0.000085823 -0.000035495 -0.000097492 5 6 -0.000000760 -0.000146814 -0.000365301 6 1 -0.000000771 -0.000027452 -0.000061395 7 1 0.000069660 -0.000003606 0.000013365 8 1 -0.000008464 -0.000000836 -0.000027890 9 1 -0.000021182 -0.000014671 -0.000061653 10 6 0.001606182 -0.000182412 0.002592448 11 1 0.000168409 -0.000014197 0.000304110 12 1 0.000085425 0.000013487 0.000064540 13 6 0.002222965 0.000747484 0.002477591 14 1 0.000126709 0.000078782 0.000011287 15 1 0.000331705 0.000022000 0.000434183 16 6 0.000762864 0.000226733 0.000694356 17 16 -0.003774098 0.000574358 -0.003350373 18 8 -0.000398051 -0.001278330 -0.000287080 19 8 -0.002585883 0.000102977 -0.002863458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774098 RMS 0.001080096 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011737572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34600 # 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 3.062857 0.271656 -0.583001 2 6 0 2.198387 1.199416 -0.122796 3 6 0 0.640084 -0.607927 0.684320 4 6 0 1.618063 -1.557355 0.137240 5 6 0 2.765196 -1.144939 -0.441660 6 1 0 3.995828 0.544622 -1.071714 7 1 0 2.398115 2.266477 -0.229723 8 1 0 1.383263 -2.616028 0.243518 9 1 0 3.501227 -1.852105 -0.823767 10 6 0 -0.523494 -1.057694 1.212456 11 1 0 -0.783539 -2.106956 1.249642 12 1 0 -1.189933 -0.452147 1.814214 13 6 0 0.092079 1.794351 0.958422 14 1 0 -0.804481 1.613180 1.536418 15 1 0 0.247937 2.844725 0.748237 16 6 0 0.950082 0.830441 0.554590 17 16 0 -1.979972 -0.158126 -0.626428 18 8 0 -3.216667 -0.676620 -0.155934 19 8 0 -1.481833 1.181566 -0.610599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349013 0.000000 3 C 2.872212 2.519173 0.000000 4 C 2.439561 2.829166 1.468725 0.000000 5 C 1.454415 2.432889 2.464206 1.349490 0.000000 6 H 1.088019 2.135415 3.958920 3.396122 2.183127 7 H 2.132134 1.090845 3.491181 3.919800 3.437648 8 H 3.441350 3.918702 2.186112 1.089594 2.131504 9 H 2.181857 3.391243 3.465320 2.134647 1.089876 10 C 4.225252 3.779693 1.354670 2.447860 3.682281 11 H 4.879666 4.659138 2.143217 2.703182 4.047159 12 H 4.935256 4.237969 2.156361 3.452328 4.605646 13 C 3.676969 2.441211 2.479189 3.773181 4.212506 14 H 4.609547 3.455634 2.783191 4.228322 4.925708 15 H 4.039388 2.696293 3.475438 4.650685 4.865169 16 C 2.463772 1.467399 1.477102 2.514349 2.861692 17 S 5.061297 4.422132 2.963963 3.935339 4.850213 18 O 6.365064 5.730918 3.947819 4.923034 6.006967 19 O 4.634966 3.712451 3.062945 4.203607 4.845454 6 7 8 9 10 6 H 0.000000 7 H 2.495280 0.000000 8 H 4.306395 5.009265 0.000000 9 H 2.459757 4.304934 2.491676 0.000000 10 C 5.311226 4.654653 2.646312 4.579920 0.000000 11 H 5.938174 5.606992 2.442636 4.766885 1.081645 12 H 6.017828 4.943954 3.710903 5.561098 1.083024 13 C 4.574116 2.636739 4.650772 5.300483 2.928758 14 H 5.566609 3.715195 4.933964 6.009808 2.705082 15 H 4.759137 2.431881 5.600314 5.925817 4.004931 16 C 3.464554 2.184982 3.487486 3.950223 2.483801 17 S 6.033434 5.020331 4.255518 5.740388 2.512378 18 O 7.372257 6.339799 5.008015 6.852581 3.044813 19 O 5.533814 4.046739 4.833219 5.837764 3.042405 11 12 13 14 15 11 H 0.000000 12 H 1.795074 0.000000 13 C 4.008954 2.724461 0.000000 14 H 3.731231 2.119273 1.081999 0.000000 15 H 5.082764 3.751418 1.082476 1.801531 0.000000 16 C 3.480925 2.794879 1.352173 2.157581 2.141926 17 S 2.957875 2.582120 3.258422 3.032690 3.983766 18 O 3.153033 2.835405 4.277299 3.731740 5.022039 19 O 3.842198 2.938357 2.305327 2.292331 2.757651 16 17 18 19 16 C 0.000000 17 S 3.310179 0.000000 18 O 4.487524 1.421131 0.000000 19 O 2.719405 1.429394 2.582485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261268 0.6726968 0.5823309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9960648702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634790399141E-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=8.60D-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 0.000218261 -0.000165287 -0.000294181 2 6 0.000689513 -0.000014019 0.000273573 3 6 0.000516576 0.000110467 0.000621845 4 6 0.000087485 -0.000015382 -0.000079772 5 6 -0.000021453 -0.000152387 -0.000406734 6 1 -0.000000043 -0.000028512 -0.000062099 7 1 0.000075991 -0.000005151 0.000022529 8 1 -0.000010566 0.000001640 -0.000025734 9 1 -0.000027281 -0.000016372 -0.000069682 10 6 0.001559315 -0.000062136 0.002491248 11 1 0.000163039 -0.000002361 0.000296459 12 1 0.000089146 0.000023652 0.000077784 13 6 0.002121721 0.000653901 0.002346990 14 1 0.000124479 0.000070045 0.000034272 15 1 0.000308836 0.000012127 0.000404593 16 6 0.000804005 0.000220102 0.000722032 17 16 -0.003795838 0.000583675 -0.003304799 18 8 -0.000388644 -0.001356060 -0.000299646 19 8 -0.002514543 0.000142057 -0.002748677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795838 RMS 0.001059235 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= -0.0000076433 Current lowest Hessian eigenvalue = 0.0000446280 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009879098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61522 # 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 3.064159 0.270802 -0.584746 2 6 0 2.202831 1.199254 -0.121136 3 6 0 0.642896 -0.607432 0.688272 4 6 0 1.618783 -1.557433 0.136695 5 6 0 2.764872 -1.146022 -0.444156 6 1 0 3.996068 0.542588 -1.076216 7 1 0 2.403729 2.266134 -0.227763 8 1 0 1.382454 -2.615912 0.241795 9 1 0 3.499157 -1.853432 -0.829041 10 6 0 -0.513937 -1.057770 1.227085 11 1 0 -0.772862 -2.106982 1.269523 12 1 0 -1.185016 -0.448717 1.819464 13 6 0 0.104950 1.797648 0.972126 14 1 0 -0.798335 1.616526 1.539140 15 1 0 0.269052 2.849080 0.774587 16 6 0 0.954667 0.832137 0.559091 17 16 0 -1.988378 -0.156630 -0.633777 18 8 0 -3.218470 -0.682890 -0.157277 19 8 0 -1.493099 1.181944 -0.622634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348645 0.000000 3 C 2.873045 2.520447 0.000000 4 C 2.439678 2.829649 1.469386 0.000000 5 C 1.454898 2.433218 2.464804 1.349136 0.000000 6 H 1.088055 2.135202 3.959763 3.395986 2.183288 7 H 2.131890 1.090854 3.492426 3.920285 3.438031 8 H 3.441572 3.919213 2.186385 1.089622 2.131240 9 H 2.182034 3.391237 3.465975 2.134495 1.089835 10 C 4.224997 3.780567 1.353287 2.446857 3.681226 11 H 4.880051 4.660459 2.142632 2.702827 4.046691 12 H 4.934918 4.237835 2.155469 3.452861 4.605630 13 C 3.675871 2.440164 2.480800 3.774415 4.212628 14 H 4.608766 3.455087 2.783363 4.228868 4.925604 15 H 4.038307 2.695134 3.477741 4.652530 4.865726 16 C 2.464430 1.468127 1.478597 2.515852 2.862946 17 S 5.070822 4.434801 2.979033 3.945566 4.858832 18 O 6.368963 5.738839 3.953579 4.924456 6.008092 19 O 4.647603 3.729838 3.079418 4.214804 4.856089 6 7 8 9 10 6 H 0.000000 7 H 2.495201 0.000000 8 H 4.306304 5.009777 0.000000 9 H 2.459457 4.304919 2.491686 0.000000 10 C 5.310977 4.655931 2.644787 4.578827 0.000000 11 H 5.938468 5.608631 2.441439 4.766383 1.081521 12 H 6.017581 4.943748 3.711829 5.561410 1.082684 13 C 4.572929 2.635071 4.652409 5.300493 2.932821 14 H 5.565943 3.714451 4.934823 6.009769 2.707419 15 H 4.757733 2.429275 5.602648 5.926114 4.010150 16 C 3.465283 2.185239 3.488942 3.951407 2.484907 17 S 6.041378 5.032419 4.263473 5.747200 2.539456 18 O 7.375351 6.349081 5.006429 6.851857 3.061289 19 O 5.544859 4.064069 4.841462 5.846258 3.065377 11 12 13 14 15 11 H 0.000000 12 H 1.795034 0.000000 13 C 4.013120 2.725464 0.000000 14 H 3.733343 2.119749 1.081773 0.000000 15 H 5.088526 3.752539 1.082340 1.800845 0.000000 16 C 3.482454 2.794167 1.350862 2.156102 2.141160 17 S 2.983941 2.597902 3.283314 3.046613 4.014196 18 O 3.169352 2.845571 4.298110 3.744623 5.050346 19 O 3.862128 2.952594 2.340109 2.311887 2.799418 16 17 18 19 16 C 0.000000 17 S 3.325975 0.000000 18 O 4.497062 1.420256 0.000000 19 O 2.740510 1.427308 2.582842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125354 0.6693432 0.5805808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5979982709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687666834580E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000225716 -0.000175195 -0.000290465 2 6 0.000719386 -0.000028067 0.000314486 3 6 0.000540000 0.000131110 0.000641527 4 6 0.000085430 0.000001223 -0.000059206 5 6 -0.000043734 -0.000153928 -0.000437670 6 1 0.000000841 -0.000029016 -0.000060655 7 1 0.000080707 -0.000006432 0.000030902 8 1 -0.000012137 0.000003681 -0.000022723 9 1 -0.000032937 -0.000017267 -0.000075851 10 6 0.001472036 0.000046174 0.002330639 11 1 0.000152188 0.000008284 0.000279188 12 1 0.000090414 0.000031873 0.000086020 13 6 0.001979841 0.000560546 0.002169559 14 1 0.000120776 0.000060744 0.000052491 15 1 0.000279563 0.000005348 0.000364834 16 6 0.000828287 0.000207957 0.000731886 17 16 -0.003718612 0.000573173 -0.003174155 18 8 -0.000363705 -0.001391149 -0.000306923 19 8 -0.002404058 0.000170944 -0.002573886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718612 RMS 0.001015110 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008538939 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # 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 3.065587 0.269801 -0.586559 2 6 0 2.207637 1.199027 -0.119119 3 6 0 0.646078 -0.606734 0.692513 4 6 0 1.619488 -1.557423 0.136273 5 6 0 2.764415 -1.147138 -0.446977 6 1 0 3.996397 0.540397 -1.080830 7 1 0 2.409977 2.265701 -0.225106 8 1 0 1.381504 -2.615671 0.240203 9 1 0 3.496604 -1.854913 -0.835058 10 6 0 -0.504544 -1.057212 1.241467 11 1 0 -0.762435 -2.106331 1.289195 12 1 0 -1.179482 -0.444842 1.825415 13 6 0 0.117490 1.800636 0.985443 14 1 0 -0.791445 1.619668 1.543037 15 1 0 0.289200 2.852858 0.799629 16 6 0 0.959710 0.833762 0.563855 17 16 0 -1.997022 -0.155117 -0.641188 18 8 0 -3.220250 -0.689628 -0.158717 19 8 0 -1.504433 1.182528 -0.634468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.873737 2.521504 0.000000 4 C 2.439762 2.830046 1.469946 0.000000 5 C 1.455302 2.433512 2.465325 1.348841 0.000000 6 H 1.088087 2.135028 3.960467 3.395863 2.183420 7 H 2.131687 1.090858 3.493459 3.920682 3.438361 8 H 3.441746 3.919633 2.186610 1.089645 2.131020 9 H 2.182187 3.391247 3.466544 2.134373 1.089795 10 C 4.224746 3.781234 1.352114 2.446054 3.680357 11 H 4.880390 4.661551 2.142131 2.702607 4.046358 12 H 4.934465 4.237463 2.154611 3.453299 4.605574 13 C 3.675041 2.439407 2.482065 3.775401 4.212768 14 H 4.608038 3.454590 2.783295 4.229124 4.925395 15 H 4.037577 2.694375 3.479600 4.654061 4.866280 16 C 2.464999 1.468739 1.479847 2.517121 2.864037 17 S 5.080703 4.448079 2.994777 3.956015 4.867557 18 O 6.373013 5.747220 3.959792 4.925764 6.009045 19 O 4.660520 3.747708 3.096293 4.226140 4.866782 6 7 8 9 10 6 H 0.000000 7 H 2.495128 0.000000 8 H 4.306223 5.010196 0.000000 9 H 2.459209 4.304912 2.491703 0.000000 10 C 5.310734 4.656933 2.643578 4.577933 0.000000 11 H 5.938743 5.609989 2.440550 4.766033 1.081405 12 H 6.017199 4.943269 3.712687 5.561673 1.082374 13 C 4.572047 2.633859 4.653696 5.300536 2.935945 14 H 5.565334 3.713865 4.935299 6.009610 2.709048 15 H 4.756776 2.427454 5.604542 5.926445 4.014212 16 C 3.465908 2.185449 3.490164 3.952438 2.485755 17 S 6.049636 5.045307 4.271488 5.753853 2.566253 18 O 7.378567 6.359075 5.004490 6.850654 3.077449 19 O 5.556141 4.082089 4.849742 5.854627 3.087935 11 12 13 14 15 11 H 0.000000 12 H 1.794995 0.000000 13 C 4.016332 2.725777 0.000000 14 H 3.734748 2.119554 1.081584 0.000000 15 H 5.093050 3.752877 1.082211 1.800335 0.000000 16 C 3.483682 2.793296 1.349784 2.154760 2.140543 17 S 3.009621 2.614659 3.307878 3.061717 4.043597 18 O 3.185020 2.856822 4.318683 3.758710 5.077782 19 O 3.881705 2.967314 2.374195 2.332589 2.839675 16 17 18 19 16 C 0.000000 17 S 3.342495 0.000000 18 O 4.507204 1.419425 0.000000 19 O 2.762176 1.425476 2.583667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992391 0.6659321 0.5787994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2017281583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000482 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737597640136E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 0.000227660 -0.000180687 -0.000279820 2 6 0.000734768 -0.000038843 0.000345498 3 6 0.000553042 0.000146142 0.000648667 4 6 0.000081333 0.000014007 -0.000038484 5 6 -0.000065637 -0.000152665 -0.000457679 6 1 0.000001740 -0.000029078 -0.000057778 7 1 0.000083912 -0.000007533 0.000037997 8 1 -0.000013201 0.000005265 -0.000019326 9 1 -0.000037890 -0.000017431 -0.000080033 10 6 0.001362938 0.000135144 0.002138914 11 1 0.000138187 0.000016896 0.000256106 12 1 0.000089528 0.000037986 0.000090080 13 6 0.001822793 0.000477190 0.001971814 14 1 0.000115856 0.000052080 0.000065533 15 1 0.000248702 0.000001656 0.000321295 16 6 0.000837311 0.000193793 0.000728220 17 16 -0.003573821 0.000546799 -0.002992363 18 8 -0.000329471 -0.001391665 -0.000309748 19 8 -0.002277749 0.000190944 -0.002368893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573821 RMS 0.000957770 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007513470 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15368 # 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 3.067136 0.268662 -0.588423 2 6 0 2.212812 1.198738 -0.116753 3 6 0 0.649609 -0.605852 0.697045 4 6 0 1.620177 -1.557339 0.135976 5 6 0 2.763807 -1.148292 -0.450115 6 1 0 3.996829 0.538042 -1.085516 7 1 0 2.416880 2.265182 -0.221745 8 1 0 1.380423 -2.615318 0.238764 9 1 0 3.493558 -1.856538 -0.841806 10 6 0 -0.495336 -1.056071 1.255538 11 1 0 -0.752378 -2.105038 1.308419 12 1 0 -1.173425 -0.440539 1.831945 13 6 0 0.129750 1.803377 0.998350 14 1 0 -0.783895 1.622633 1.547956 15 1 0 0.308374 2.856155 0.823221 16 6 0 0.965194 0.835337 0.568884 17 16 0 -2.005862 -0.153599 -0.648635 18 8 0 -3.221984 -0.696795 -0.160259 19 8 0 -1.515905 1.183293 -0.646075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.874307 2.522383 0.000000 4 C 2.439820 2.830379 1.470418 0.000000 5 C 1.455643 2.433778 2.465776 1.348596 0.000000 6 H 1.088116 2.134886 3.961048 3.395753 2.183529 7 H 2.131520 1.090857 3.494318 3.921016 3.438650 8 H 3.441887 3.919986 2.186793 1.089664 2.130838 9 H 2.182319 3.391272 3.467034 2.134276 1.089757 10 C 4.224490 3.781721 1.351114 2.445421 3.679643 11 H 4.880692 4.662446 2.141705 2.702520 4.046154 12 H 4.933914 4.236892 2.153782 3.453660 4.605487 13 C 3.674429 2.438891 2.483027 3.776172 4.212915 14 H 4.607363 3.454156 2.783007 4.229122 4.925089 15 H 4.037156 2.693968 3.481071 4.655326 4.866840 16 C 2.465490 1.469255 1.480894 2.518196 2.864987 17 S 5.090898 4.461942 3.011132 3.966644 4.876327 18 O 6.377183 5.756035 3.966418 4.926948 6.009789 19 O 4.673771 3.766132 3.113593 4.237650 4.877563 6 7 8 9 10 6 H 0.000000 7 H 2.495065 0.000000 8 H 4.306156 5.010548 0.000000 9 H 2.459002 4.304914 2.491730 0.000000 10 C 5.310487 4.657691 2.642641 4.577213 0.000000 11 H 5.939004 5.611098 2.439957 4.765836 1.081295 12 H 6.016704 4.942556 3.713492 5.561900 1.082094 13 C 4.571418 2.633032 4.654677 5.300599 2.938252 14 H 5.564785 3.713445 4.935431 6.009343 2.710024 15 H 4.756219 2.426314 5.606059 5.926819 4.017258 16 C 3.466444 2.185622 3.491191 3.953336 2.486376 17 S 6.058179 5.058990 4.279540 5.760290 2.592686 18 O 7.381882 6.369762 5.002209 6.848943 3.093246 19 O 5.567737 4.100894 4.858096 5.862901 3.110055 11 12 13 14 15 11 H 0.000000 12 H 1.794969 0.000000 13 C 4.018706 2.725493 0.000000 14 H 3.735492 2.118741 1.081427 0.000000 15 H 5.096474 3.752525 1.082089 1.799964 0.000000 16 C 3.484648 2.792288 1.348891 2.153539 2.140048 17 S 3.034699 2.632217 3.332140 3.077859 4.071937 18 O 3.199862 2.868996 4.339050 3.773860 5.104323 19 O 3.900787 2.982400 2.407658 2.354278 2.878418 16 17 18 19 16 C 0.000000 17 S 3.359691 0.000000 18 O 4.517913 1.418635 0.000000 19 O 2.784430 1.423849 2.584851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862439 0.6624758 0.5769869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8078586178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784177728093E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=5.89D-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 0.000225316 -0.000182380 -0.000264280 2 6 0.000738279 -0.000047115 0.000366792 3 6 0.000555823 0.000155947 0.000644321 4 6 0.000076029 0.000023480 -0.000019558 5 6 -0.000085372 -0.000149376 -0.000466813 6 1 0.000002555 -0.000028787 -0.000054030 7 1 0.000085716 -0.000008541 0.000043567 8 1 -0.000013842 0.000006449 -0.000015914 9 1 -0.000041943 -0.000016980 -0.000082148 10 6 0.001244759 0.000202459 0.001935863 11 1 0.000122895 0.000023195 0.000230283 12 1 0.000086893 0.000042006 0.000090933 13 6 0.001666103 0.000408199 0.001771318 14 1 0.000110157 0.000044782 0.000073708 15 1 0.000219302 0.000000395 0.000278369 16 6 0.000833029 0.000179469 0.000713992 17 16 -0.003385894 0.000508200 -0.002784030 18 8 -0.000290682 -0.001365426 -0.000308689 19 8 -0.002149126 0.000204025 -0.002153683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385894 RMS 0.000894058 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006710822 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42291 # 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 3.068800 0.267394 -0.590320 2 6 0 2.218355 1.198393 -0.114050 3 6 0 0.653458 -0.604803 0.701855 4 6 0 1.620848 -1.557190 0.135803 5 6 0 2.763039 -1.149485 -0.453546 6 1 0 3.997370 0.535521 -1.090237 7 1 0 2.424437 2.264576 -0.217697 8 1 0 1.379216 -2.614865 0.237490 9 1 0 3.490026 -1.858293 -0.849240 10 6 0 -0.486331 -1.054410 1.269245 11 1 0 -0.742776 -2.103160 1.327009 12 1 0 -1.166931 -0.435856 1.838948 13 6 0 0.141789 1.805941 1.010836 14 1 0 -0.775762 1.625483 1.553736 15 1 0 0.326643 2.859079 0.845311 16 6 0 0.971095 0.836882 0.574169 17 16 0 -2.014858 -0.152097 -0.656093 18 8 0 -3.223654 -0.704348 -0.161902 19 8 0 -1.527580 1.184224 -0.657429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347905 0.000000 3 C 2.874773 2.523116 0.000000 4 C 2.439862 2.830667 1.470816 0.000000 5 C 1.455934 2.434023 2.466163 1.348390 0.000000 6 H 1.088141 2.134768 3.961524 3.395654 2.183619 7 H 2.131382 1.090853 3.495036 3.921302 3.438908 8 H 3.442002 3.920289 2.186940 1.089680 2.130689 9 H 2.182434 3.391310 3.467456 2.134198 1.089721 10 C 4.224228 3.782056 1.350258 2.444930 3.679056 11 H 4.880962 4.663174 2.141346 2.702550 4.046061 12 H 4.933287 4.236169 2.152984 3.453955 4.605373 13 C 3.673992 2.438566 2.483739 3.776764 4.213064 14 H 4.606739 3.453788 2.782544 4.228910 4.924708 15 H 4.036990 2.693849 3.482221 4.656372 4.867406 16 C 2.465911 1.469691 1.481774 2.519112 2.865819 17 S 5.101360 4.476351 3.028015 3.977405 4.885091 18 O 6.381442 5.765255 3.973410 4.927999 6.010300 19 O 4.687407 3.785167 3.131325 4.249373 4.888474 6 7 8 9 10 6 H 0.000000 7 H 2.495010 0.000000 8 H 4.306102 5.010851 0.000000 9 H 2.458825 4.304925 2.491767 0.000000 10 C 5.310236 4.658244 2.641932 4.576639 0.000000 11 H 5.939251 5.611994 2.439620 4.765778 1.081192 12 H 6.016120 4.941664 3.714245 5.562098 1.081845 13 C 4.570993 2.632512 4.655407 5.300678 2.939884 14 H 5.564297 3.713178 4.935280 6.008989 2.710449 15 H 4.755997 2.425729 5.607265 5.927234 4.019458 16 C 3.466902 2.185764 3.492059 3.954122 2.486807 17 S 6.066975 5.073445 4.287593 5.766469 2.618681 18 O 7.385274 6.381110 4.999600 6.846717 3.108644 19 O 5.579714 4.120554 4.866561 5.871122 3.131734 11 12 13 14 15 11 H 0.000000 12 H 1.794963 0.000000 13 C 4.020384 2.724733 0.000000 14 H 3.735675 2.117422 1.081299 0.000000 15 H 5.098970 3.751622 1.081974 1.799700 0.000000 16 C 3.485393 2.791179 1.348147 2.152429 2.139653 17 S 3.059008 2.650420 3.356142 3.094914 4.099270 18 O 3.213765 2.881944 4.359252 3.789947 5.130019 19 O 3.919286 2.997770 2.440580 2.376802 2.915734 16 17 18 19 16 C 0.000000 17 S 3.377505 0.000000 18 O 4.529140 1.417884 0.000000 19 O 2.807286 1.422391 2.586295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735490 0.6589864 0.5751431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4167390518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827292177490E-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 0.000219974 -0.000181048 -0.000245403 2 6 0.000732128 -0.000053567 0.000378950 3 6 0.000549045 0.000161385 0.000629549 4 6 0.000069845 0.000030401 -0.000003795 5 6 -0.000101632 -0.000144603 -0.000465571 6 1 0.000003254 -0.000028220 -0.000049813 7 1 0.000086251 -0.000009515 0.000047531 8 1 -0.000014183 0.000007312 -0.000012776 9 1 -0.000044973 -0.000016062 -0.000082236 10 6 0.001125996 0.000249180 0.001734823 11 1 0.000107663 0.000027302 0.000204003 12 1 0.000083034 0.000044129 0.000089473 13 6 0.001518597 0.000354159 0.001579336 14 1 0.000104114 0.000039121 0.000077778 15 1 0.000192985 0.000000711 0.000238741 16 6 0.000817625 0.000165945 0.000691401 17 16 -0.003173682 0.000461133 -0.002566456 18 8 -0.000250698 -0.001319702 -0.000304240 19 8 -0.002025344 0.000211939 -0.001941297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173682 RMS 0.000828561 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006095951 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69215 # 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 3.070575 0.266003 -0.592229 2 6 0 2.224255 1.197990 -0.111029 3 6 0 0.657586 -0.603600 0.706909 4 6 0 1.621494 -1.556983 0.135744 5 6 0 2.762114 -1.150717 -0.457233 6 1 0 3.998027 0.532833 -1.094958 7 1 0 2.432636 2.263882 -0.212998 8 1 0 1.377886 -2.614320 0.236376 9 1 0 3.486035 -1.860167 -0.857280 10 6 0 -0.477542 -1.052299 1.282549 11 1 0 -0.733677 -2.100767 1.344831 12 1 0 -1.160081 -0.430850 1.846334 13 6 0 0.153665 1.808396 1.022901 14 1 0 -0.767113 1.628297 1.560223 15 1 0 0.344128 2.861733 0.865926 16 6 0 0.977380 0.838412 0.579688 17 16 0 -2.023968 -0.150629 -0.663539 18 8 0 -3.225245 -0.712243 -0.163642 19 8 0 -1.539517 1.185310 -0.668510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.875149 2.523728 0.000000 4 C 2.439889 2.830918 1.471151 0.000000 5 C 1.456183 2.434251 2.466495 1.348216 0.000000 6 H 1.088165 2.134671 3.961913 3.395566 2.183694 7 H 2.131268 1.090846 3.495638 3.921553 3.439142 8 H 3.442099 3.920554 2.187059 1.089694 2.130566 9 H 2.182535 3.391357 3.467819 2.134135 1.089687 10 C 4.223961 3.782270 1.349521 2.444549 3.678572 11 H 4.881202 4.663763 2.141043 2.702670 4.046058 12 H 4.932610 4.235342 2.152219 3.454194 4.605241 13 C 3.673688 2.438388 2.484254 3.777215 4.213212 14 H 4.606164 3.453481 2.781956 4.228545 4.924276 15 H 4.037022 2.693949 3.483114 4.657240 4.867973 16 C 2.466274 1.470063 1.482515 2.519898 2.866551 17 S 5.112048 4.491263 3.045332 3.988243 4.893804 18 O 6.385765 5.774843 3.980708 4.928904 6.010567 19 O 4.701478 3.804856 3.149483 4.261337 4.899560 6 7 8 9 10 6 H 0.000000 7 H 2.494962 0.000000 8 H 4.306061 5.011117 0.000000 9 H 2.458674 4.304942 2.491811 0.000000 10 C 5.309981 4.658632 2.641401 4.576184 0.000000 11 H 5.939482 5.612711 2.439489 4.765832 1.081096 12 H 6.015477 4.940653 3.714940 5.562272 1.081625 13 C 4.570723 2.632228 4.655938 5.300767 2.940989 14 H 5.563865 3.713041 4.934916 6.008575 2.710452 15 H 4.756030 2.425566 5.608222 5.927678 4.020990 16 C 3.467294 2.185884 3.492796 3.954814 2.487086 17 S 6.075991 5.088631 4.295606 5.772364 2.644182 18 O 7.388723 6.393072 4.996671 6.843986 3.123616 19 O 5.592136 4.141112 4.875167 5.879349 3.152985 11 12 13 14 15 11 H 0.000000 12 H 1.794978 0.000000 13 C 4.021513 2.723637 0.000000 14 H 3.735429 2.115744 1.081195 0.000000 15 H 5.100727 3.750327 1.081867 1.799519 0.000000 16 C 3.485961 2.790010 1.347521 2.151423 2.139339 17 S 3.082440 2.669136 3.379933 3.112777 4.125709 18 O 3.226669 2.895528 4.379331 3.806868 5.154972 19 O 3.937159 3.013368 2.473050 2.400020 2.951780 16 17 18 19 16 C 0.000000 17 S 3.395866 0.000000 18 O 4.540828 1.417171 0.000000 19 O 2.830743 1.421074 2.587910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611502 0.6554748 0.5732677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0285487321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867006580694E-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 0.000212873 -0.000177473 -0.000224318 2 6 0.000718214 -0.000058659 0.000382742 3 6 0.000533955 0.000163423 0.000605749 4 6 0.000062834 0.000035465 0.000007997 5 6 -0.000113668 -0.000138767 -0.000454966 6 1 0.000003854 -0.000027452 -0.000045378 7 1 0.000085658 -0.000010476 0.000049921 8 1 -0.000014351 0.000007935 -0.000010116 9 1 -0.000046930 -0.000014833 -0.000080471 10 6 0.001012089 0.000278332 0.001544231 11 1 0.000093355 0.000029585 0.000178816 12 1 0.000078428 0.000044692 0.000086470 13 6 0.001384575 0.000313339 0.001402557 14 1 0.000098079 0.000035009 0.000078721 15 1 0.000170344 0.000001837 0.000203760 16 6 0.000793411 0.000153652 0.000662272 17 16 -0.002951444 0.000409347 -0.002351247 18 8 -0.000211700 -0.001260951 -0.000296908 19 8 -0.001909575 0.000215996 -0.001739832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951444 RMS 0.000764262 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005655006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96139 # 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 3.072460 0.264497 -0.594127 2 6 0 2.230495 1.197531 -0.107719 3 6 0 0.661947 -0.602257 0.712162 4 6 0 1.622104 -1.556723 0.135780 5 6 0 2.761040 -1.151987 -0.461128 6 1 0 3.998810 0.529981 -1.099640 7 1 0 2.441444 2.263096 -0.207711 8 1 0 1.376427 -2.613689 0.235403 9 1 0 3.481627 -1.862147 -0.865819 10 6 0 -0.468980 -1.049803 1.295422 11 1 0 -0.725101 -2.097931 1.361804 12 1 0 -1.152946 -0.425587 1.854028 13 6 0 0.165436 1.810806 1.034562 14 1 0 -0.758003 1.631157 1.567281 15 1 0 0.360979 2.864210 0.885156 16 6 0 0.984012 0.839937 0.585411 17 16 0 -2.033154 -0.149216 -0.670959 18 8 0 -3.226743 -0.720436 -0.165471 19 8 0 -1.551767 1.186545 -0.679304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347608 0.000000 3 C 2.875452 2.524239 0.000000 4 C 2.439905 2.831138 1.471436 0.000000 5 C 1.456399 2.434463 2.466780 1.348068 0.000000 6 H 1.088187 2.134588 3.962227 3.395486 2.183756 7 H 2.131172 1.090838 3.496144 3.921775 3.439353 8 H 3.442180 3.920786 2.187153 1.089706 2.130466 9 H 2.182625 3.391412 3.468133 2.134083 1.089655 10 C 4.223693 3.782391 1.348883 2.444253 3.678171 11 H 4.881414 4.664238 2.140789 2.702853 4.046118 12 H 4.931909 4.234458 2.151489 3.454381 4.605094 13 C 3.673484 2.438315 2.484620 3.777558 4.213359 14 H 4.605637 3.453227 2.781299 4.228082 4.923819 15 H 4.037191 2.694199 3.483806 4.657966 4.868533 16 C 2.466588 1.470382 1.483143 2.520577 2.867200 17 S 5.122924 4.506625 3.062978 3.999101 4.902435 18 O 6.390133 5.784754 3.988247 4.929649 6.010590 19 O 4.716026 3.825224 3.168046 4.273562 4.910869 6 7 8 9 10 6 H 0.000000 7 H 2.494917 0.000000 8 H 4.306030 5.011351 0.000000 9 H 2.458542 4.304964 2.491862 0.000000 10 C 5.309726 4.658892 2.641005 4.575825 0.000000 11 H 5.939694 5.613283 2.439509 4.765969 1.081008 12 H 6.014803 4.939577 3.715570 5.562422 1.081431 13 C 4.570567 2.632113 4.656320 5.300864 2.941703 14 H 5.563481 3.713005 4.934410 6.008129 2.710163 15 H 4.756243 2.425702 5.608983 5.928137 4.022021 16 C 3.467633 2.185986 3.493426 3.955428 2.487251 17 S 6.085200 5.104495 4.303528 5.777968 2.669148 18 O 7.392214 6.405591 4.993423 6.840777 3.138144 19 O 5.605057 4.162582 4.883931 5.887646 3.173834 11 12 13 14 15 11 H 0.000000 12 H 1.795013 0.000000 13 C 4.022235 2.722335 0.000000 14 H 3.734890 2.113859 1.081112 0.000000 15 H 5.101923 3.748793 1.081767 1.799399 0.000000 16 C 3.486391 2.788822 1.346993 2.150515 2.139088 17 S 3.104934 2.688253 3.403570 3.131366 4.151398 18 O 3.238560 2.909630 4.399335 3.824539 5.179311 19 O 3.954400 3.029158 2.505160 2.423816 2.986753 16 17 18 19 16 C 0.000000 17 S 3.414700 0.000000 18 O 4.552916 1.416498 0.000000 19 O 2.854788 1.419881 2.589623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490419 0.6519510 0.5713607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6433681520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000474 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903491829877E-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 0.000205071 -0.000172364 -0.000201845 2 6 0.000698169 -0.000062645 0.000379070 3 6 0.000512198 0.000162939 0.000574721 4 6 0.000054991 0.000039181 0.000015565 5 6 -0.000121242 -0.000132231 -0.000436468 6 1 0.000004402 -0.000026556 -0.000040879 7 1 0.000084089 -0.000011406 0.000050843 8 1 -0.000014461 0.000008387 -0.000008056 9 1 -0.000047837 -0.000013440 -0.000077144 10 6 0.000906228 0.000293744 0.001368868 11 1 0.000080436 0.000030498 0.000155655 12 1 0.000073475 0.000044095 0.000082531 13 6 0.001265388 0.000282927 0.001244343 14 1 0.000092299 0.000032142 0.000077529 15 1 0.000151320 0.000003207 0.000173841 16 6 0.000762661 0.000142714 0.000628254 17 16 -0.002729622 0.000356296 -0.002145688 18 8 -0.000174910 -0.001194570 -0.000287255 19 8 -0.001802654 0.000217081 -0.001553884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729622 RMS 0.000703007 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005376739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.23063 # 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 3.074457 0.262882 -0.595987 2 6 0 2.237049 1.197013 -0.104160 3 6 0 0.666490 -0.600782 0.717557 4 6 0 1.622664 -1.556411 0.135886 5 6 0 2.759837 -1.153291 -0.465174 6 1 0 3.999730 0.526969 -1.104242 7 1 0 2.450815 2.262214 -0.201920 8 1 0 1.374825 -2.612975 0.234533 9 1 0 3.476861 -1.864223 -0.874728 10 6 0 -0.460651 -1.046981 1.307855 11 1 0 -0.717046 -2.094721 1.377893 12 1 0 -1.145581 -0.420122 1.861972 13 6 0 0.177158 1.813222 1.045847 14 1 0 -0.748471 1.634131 1.574808 15 1 0 0.377351 2.866585 0.903129 16 6 0 0.990950 0.841467 0.591298 17 16 0 -2.042381 -0.147874 -0.678337 18 8 0 -3.228137 -0.728888 -0.167381 19 8 0 -1.564369 1.187922 -0.689803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.875694 2.524667 0.000000 4 C 2.439911 2.831331 1.471678 0.000000 5 C 1.456586 2.434660 2.467026 1.347940 0.000000 6 H 1.088207 2.134518 3.962482 3.395413 2.183807 7 H 2.131091 1.090828 3.496570 3.921969 3.439545 8 H 3.442248 3.920989 2.187229 1.089717 2.130382 9 H 2.182704 3.391471 3.468405 2.134042 1.089624 10 C 4.223428 3.782444 1.348329 2.444019 3.677835 11 H 4.881597 4.664619 2.140577 2.703073 4.046221 12 H 4.931205 4.233555 2.150797 3.454520 4.604936 13 C 3.673352 2.438315 2.484882 3.777822 4.213503 14 H 4.605155 3.453018 2.780617 4.227568 4.923359 15 H 4.037449 2.694545 3.484347 4.658578 4.869075 16 C 2.466861 1.470659 1.483678 2.521166 2.867778 17 S 5.133959 4.522381 3.080849 4.009924 4.910967 18 O 6.394529 5.794943 3.995954 4.930217 6.010377 19 O 4.731089 3.846277 3.186983 4.286059 4.922448 6 7 8 9 10 6 H 0.000000 7 H 2.494875 0.000000 8 H 4.306007 5.011558 0.000000 9 H 2.458427 4.304988 2.491916 0.000000 10 C 5.309475 4.659058 2.640705 4.575537 0.000000 11 H 5.939884 5.613736 2.439627 4.766160 1.080927 12 H 6.014119 4.938485 3.716128 5.562546 1.081263 13 C 4.570491 2.632115 4.656593 5.300966 2.942144 14 H 5.563140 3.713041 4.933825 6.007672 2.709699 15 H 4.756571 2.426035 5.609594 5.928597 4.022692 16 C 3.467927 2.186074 3.493968 3.955975 2.487335 17 S 6.094581 5.120968 4.311305 5.783291 2.693552 18 O 7.395738 6.418597 4.989848 6.837128 3.152219 19 O 5.618524 4.184954 4.892860 5.896082 3.194311 11 12 13 14 15 11 H 0.000000 12 H 1.795065 0.000000 13 C 4.022670 2.720942 0.000000 14 H 3.734180 2.111899 1.081046 0.000000 15 H 5.102711 3.747151 1.081674 1.799325 0.000000 16 C 3.486716 2.787649 1.346544 2.149696 2.138888 17 S 3.126469 2.707682 3.427107 3.150621 4.176494 18 O 3.249454 2.924150 4.419308 3.842893 5.203169 19 O 3.971029 3.045119 2.537006 2.448113 3.020864 16 17 18 19 16 C 0.000000 17 S 3.433929 0.000000 18 O 4.565338 1.415864 0.000000 19 O 2.879394 1.418795 2.591372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372190 0.6484237 0.5694227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2612370853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936973839373E-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=9.97D-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 0.000197349 -0.000166332 -0.000178664 2 6 0.000673388 -0.000065636 0.000368993 3 6 0.000485595 0.000160631 0.000538500 4 6 0.000046366 0.000041888 0.000019148 5 6 -0.000124554 -0.000125298 -0.000411848 6 1 0.000004949 -0.000025588 -0.000036416 7 1 0.000081705 -0.000012262 0.000050468 8 1 -0.000014585 0.000008721 -0.000006624 9 1 -0.000047769 -0.000012015 -0.000072624 10 6 0.000809980 0.000299191 0.001210922 11 1 0.000069077 0.000030483 0.000134970 12 1 0.000068493 0.000042718 0.000078087 13 6 0.001160647 0.000259930 0.001105679 14 1 0.000086912 0.000030148 0.000075053 15 1 0.000135508 0.000004472 0.000148797 16 6 0.000727459 0.000133100 0.000590942 17 16 -0.002515428 0.000304820 -0.001953946 18 8 -0.000140931 -0.001124840 -0.000275837 19 8 -0.001704160 0.000215868 -0.001385599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515428 RMS 0.000645837 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.49988 # 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 3.076571 0.261164 -0.597783 2 6 0 2.243887 1.196438 -0.100396 3 6 0 0.671169 -0.599186 0.723037 4 6 0 1.623159 -1.556048 0.136034 5 6 0 2.758527 -1.154626 -0.469311 6 1 0 4.000803 0.523799 -1.108717 7 1 0 2.460689 2.261234 -0.195722 8 1 0 1.373062 -2.612181 0.233720 9 1 0 3.471800 -1.866384 -0.883871 10 6 0 -0.452552 -1.043884 1.319845 11 1 0 -0.709496 -2.091194 1.393101 12 1 0 -1.138032 -0.414500 1.870122 13 6 0 0.188880 1.815679 1.056797 14 1 0 -0.738542 1.637271 1.582732 15 1 0 0.393388 2.868911 0.919998 16 6 0 0.998156 0.843009 0.597307 17 16 0 -2.051624 -0.146615 -0.685665 18 8 0 -3.229418 -0.737563 -0.169359 19 8 0 -1.577352 1.189436 -0.700007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.875887 2.525025 0.000000 4 C 2.439908 2.831499 1.471885 0.000000 5 C 1.456749 2.434842 2.467239 1.347828 0.000000 6 H 1.088226 2.134457 3.962686 3.395344 2.183850 7 H 2.131020 1.090817 3.496928 3.922138 3.439718 8 H 3.442303 3.921167 2.187289 1.089728 2.130312 9 H 2.182776 3.391531 3.468642 2.134007 1.089595 10 C 4.223169 3.782449 1.347845 2.443829 3.677550 11 H 4.881752 4.664925 2.140399 2.703308 4.046346 12 H 4.930512 4.232663 2.150144 3.454616 4.604769 13 C 3.673270 2.438362 2.485070 3.778030 4.213645 14 H 4.604715 3.452845 2.779946 4.227039 4.922911 15 H 4.037756 2.694943 3.484775 4.659099 4.869591 16 C 2.467102 1.470900 1.484135 2.521682 2.868297 17 S 5.145132 4.538474 3.098848 4.020662 4.919395 18 O 6.398945 5.805358 4.003760 4.930586 6.009941 19 O 4.746698 3.868004 3.206255 4.298828 4.934338 6 7 8 9 10 6 H 0.000000 7 H 2.494833 0.000000 8 H 4.305988 5.011739 0.000000 9 H 2.458328 4.305012 2.491972 0.000000 10 C 5.309230 4.659156 2.640471 4.575304 0.000000 11 H 5.940050 5.614095 2.439802 4.766379 1.080853 12 H 6.013444 4.937414 3.716612 5.562643 1.081116 13 C 4.570466 2.632193 4.656789 5.301070 2.942403 14 H 5.562833 3.713127 4.933208 6.007221 2.709150 15 H 4.756961 2.426487 5.610090 5.929046 4.023116 16 C 3.468184 2.186152 3.494437 3.956465 2.487365 17 S 6.104122 5.137972 4.318883 5.788359 2.717387 18 O 7.399292 6.432014 4.985928 6.833087 3.165840 19 O 5.632578 4.208187 4.901946 5.904725 3.214451 11 12 13 14 15 11 H 0.000000 12 H 1.795131 0.000000 13 C 4.022914 2.719539 0.000000 14 H 3.733397 2.109964 1.080994 0.000000 15 H 5.103217 3.745500 1.081589 1.799283 0.000000 16 C 3.486963 2.786518 1.346160 2.148961 2.138727 17 S 3.147056 2.727354 3.450598 3.170498 4.201147 18 O 3.259387 2.939005 4.439286 3.861880 5.226670 19 O 3.987080 3.061238 2.568680 2.472864 3.054320 16 17 18 19 16 C 0.000000 17 S 3.453480 0.000000 18 O 4.578030 1.415270 0.000000 19 O 2.904527 1.417805 2.593112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256769 0.6448999 0.5674545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8821919866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967700990736E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.000190161 -0.000159859 -0.000155429 2 6 0.000645089 -0.000067683 0.000353736 3 6 0.000455921 0.000157040 0.000499167 4 6 0.000037166 0.000043788 0.000019388 5 6 -0.000124099 -0.000118219 -0.000382986 6 1 0.000005524 -0.000024593 -0.000032070 7 1 0.000078666 -0.000012996 0.000049009 8 1 -0.000014761 0.000008975 -0.000005777 9 1 -0.000046860 -0.000010650 -0.000067307 10 6 0.000723814 0.000297854 0.001070755 11 1 0.000059257 0.000029898 0.000116876 12 1 0.000063685 0.000040887 0.000073484 13 6 0.001068991 0.000241782 0.000985938 14 1 0.000081985 0.000028684 0.000071941 15 1 0.000122384 0.000005459 0.000128132 16 6 0.000689605 0.000124651 0.000551813 17 16 -0.002313492 0.000257058 -0.001777993 18 8 -0.000109858 -0.001054855 -0.000263223 19 8 -0.001613178 0.000212780 -0.001235455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313492 RMS 0.000593232 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228732 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.76913 # 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 3.078808 0.259348 -0.599485 2 6 0 2.250974 1.195806 -0.096479 3 6 0 0.675937 -0.597476 0.728545 4 6 0 1.623574 -1.555637 0.136193 5 6 0 2.757136 -1.155992 -0.473479 6 1 0 4.002048 0.520476 -1.113017 7 1 0 2.470999 2.260156 -0.189228 8 1 0 1.371116 -2.611307 0.232910 9 1 0 3.466514 -1.868623 -0.893115 10 6 0 -0.444682 -1.040551 1.331403 11 1 0 -0.702428 -2.087396 1.407455 12 1 0 -1.130330 -0.408753 1.878444 13 6 0 0.200643 1.818202 1.067458 14 1 0 -0.728232 1.640605 1.591013 15 1 0 0.409212 2.871228 0.935923 16 6 0 1.005588 0.844567 0.603394 17 16 0 -2.060860 -0.145445 -0.692935 18 8 0 -3.230573 -0.746433 -0.171393 19 8 0 -1.590732 1.191081 -0.709921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.876039 2.525325 0.000000 4 C 2.439897 2.831643 1.472063 0.000000 5 C 1.456893 2.435011 2.467425 1.347731 0.000000 6 H 1.088244 2.134404 3.962851 3.395278 2.183887 7 H 2.130957 1.090805 3.497230 3.922284 3.439875 8 H 3.442347 3.921320 2.187337 1.089738 2.130253 9 H 2.182841 3.391591 3.468849 2.133978 1.089567 10 C 4.222920 3.782420 1.347420 2.443670 3.677304 11 H 4.881881 4.665170 2.140250 2.703545 4.046480 12 H 4.929841 4.231802 2.149532 3.454674 4.604595 13 C 3.673222 2.438439 2.485210 3.778197 4.213783 14 H 4.604314 3.452701 2.779307 4.226518 4.922486 15 H 4.038086 2.695363 3.485119 4.659546 4.870077 16 C 2.467315 1.471114 1.484527 2.522135 2.868765 17 S 5.156430 4.554846 3.116889 4.031271 4.927722 18 O 6.403369 5.815948 4.011595 4.930736 6.009297 19 O 4.762869 3.890377 3.225819 4.311859 4.946575 6 7 8 9 10 6 H 0.000000 7 H 2.494792 0.000000 8 H 4.305972 5.011896 0.000000 9 H 2.458241 4.305035 2.492028 0.000000 10 C 5.308993 4.659205 2.640281 4.575111 0.000000 11 H 5.940191 5.614379 2.440005 4.766609 1.080787 12 H 6.012788 4.936387 3.717023 5.562710 1.080989 13 C 4.570476 2.632319 4.656933 5.301173 2.942547 14 H 5.562556 3.713245 4.932592 6.006785 2.708578 15 H 4.757380 2.427003 5.610497 5.929474 4.023376 16 C 3.468412 2.186223 3.494845 3.956905 2.487359 17 S 6.113818 5.155423 4.326213 5.793210 2.740655 18 O 7.402872 6.445760 4.981642 6.828701 3.179008 19 O 5.647246 4.232222 4.911173 5.913635 3.234288 11 12 13 14 15 11 H 0.000000 12 H 1.795209 0.000000 13 C 4.023037 2.718182 0.000000 14 H 3.732607 2.108119 1.080953 0.000000 15 H 5.103531 3.743903 1.081511 1.799265 0.000000 16 C 3.487154 2.785446 1.345829 2.148301 2.138596 17 S 3.166725 2.747218 3.474088 3.190970 4.225487 18 O 3.268404 2.954129 4.459298 3.881460 5.249919 19 O 4.002596 3.077511 2.600266 2.498055 3.087308 16 17 18 19 16 C 0.000000 17 S 3.473282 0.000000 18 O 4.590929 1.414716 0.000000 19 O 2.930144 1.416901 2.594812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144116 0.6413854 0.5654579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5062873021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995923838127E-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 0.000183650 -0.000153300 -0.000132795 2 6 0.000614331 -0.000068831 0.000334615 3 6 0.000424776 0.000152535 0.000458649 4 6 0.000027685 0.000045020 0.000017162 5 6 -0.000120575 -0.000111184 -0.000351702 6 1 0.000006122 -0.000023603 -0.000027923 7 1 0.000075137 -0.000013560 0.000046712 8 1 -0.000014978 0.000009177 -0.000005402 9 1 -0.000045271 -0.000009406 -0.000061565 10 6 0.000647466 0.000292149 0.000947659 11 1 0.000050863 0.000028998 0.000101272 12 1 0.000059185 0.000038827 0.000068905 13 6 0.000988692 0.000226552 0.000883498 14 1 0.000077524 0.000027488 0.000068621 15 1 0.000111420 0.000006110 0.000111209 16 6 0.000650571 0.000117176 0.000512236 17 16 -0.002126350 0.000214366 -0.001618380 18 8 -0.000081562 -0.000986685 -0.000249926 19 8 -0.001528686 0.000208172 -0.001102844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126350 RMS 0.000545301 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005306481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.03838 # 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 3.081173 0.257439 -0.601072 2 6 0 2.258272 1.195117 -0.092459 3 6 0 0.680756 -0.595661 0.734031 4 6 0 1.623895 -1.555178 0.136336 5 6 0 2.755691 -1.157384 -0.477622 6 1 0 4.003481 0.517005 -1.117103 7 1 0 2.481671 2.258981 -0.182548 8 1 0 1.368968 -2.610356 0.232052 9 1 0 3.461070 -1.870933 -0.902340 10 6 0 -0.437032 -1.037014 1.342545 11 1 0 -0.695814 -2.083364 1.421002 12 1 0 -1.122501 -0.402904 1.886912 13 6 0 0.212479 1.820800 1.077881 14 1 0 -0.717550 1.644143 1.599636 15 1 0 0.424922 2.873555 0.951057 16 6 0 1.013209 0.846144 0.609518 17 16 0 -2.070074 -0.144365 -0.700144 18 8 0 -3.231592 -0.755472 -0.173472 19 8 0 -1.604512 1.192850 -0.719557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.876158 2.525575 0.000000 4 C 2.439879 2.831767 1.472217 0.000000 5 C 1.457019 2.435167 2.467588 1.347645 0.000000 6 H 1.088262 2.134358 3.962981 3.395214 2.183917 7 H 2.130900 1.090793 3.497484 3.922407 3.440016 8 H 3.442381 3.921453 2.187376 1.089747 2.130203 9 H 2.182900 3.391651 3.469031 2.133954 1.089540 10 C 4.222680 3.782368 1.347046 2.443533 3.677088 11 H 4.881985 4.665365 2.140125 2.703775 4.046616 12 H 4.929198 4.230982 2.148959 3.454698 4.604414 13 C 3.673198 2.438533 2.485317 3.778336 4.213917 14 H 4.603951 3.452583 2.778714 4.226022 4.922089 15 H 4.038420 2.695784 3.485400 4.659933 4.870532 16 C 2.467504 1.471304 1.484867 2.522535 2.869188 17 S 5.167844 4.571441 3.134899 4.041720 4.935963 18 O 6.407795 5.826660 4.019399 4.930645 6.008460 19 O 4.779611 3.913357 3.245634 4.325139 4.959184 6 7 8 9 10 6 H 0.000000 7 H 2.494751 0.000000 8 H 4.305957 5.012030 0.000000 9 H 2.458166 4.305057 2.492084 0.000000 10 C 5.308766 4.659219 2.640120 4.574946 0.000000 11 H 5.940309 5.614601 2.440214 4.766836 1.080728 12 H 6.012157 4.935418 3.717367 5.562747 1.080879 13 C 4.570507 2.632473 4.657041 5.301274 2.942620 14 H 5.562306 3.713384 4.931997 6.006372 2.708023 15 H 4.757804 2.427546 5.610835 5.929877 4.023528 16 C 3.468613 2.186289 3.495201 3.957303 2.487330 17 S 6.123670 5.173235 4.333256 5.797885 2.763372 18 O 7.406478 6.459751 4.976966 6.824018 3.191730 19 O 5.662543 4.256983 4.920520 5.922863 3.253854 11 12 13 14 15 11 H 0.000000 12 H 1.795294 0.000000 13 C 4.023086 2.716903 0.000000 14 H 3.731848 2.106398 1.080921 0.000000 15 H 5.103719 3.742395 1.081439 1.799264 0.000000 16 C 3.487303 2.784441 1.345543 2.147711 2.138487 17 S 3.185525 2.767236 3.497613 3.212019 4.249624 18 O 3.276556 2.969470 4.479362 3.901599 5.272997 19 O 4.017625 3.093937 2.631836 2.523692 3.119987 16 17 18 19 16 C 0.000000 17 S 3.493273 0.000000 18 O 4.603975 1.414199 0.000000 19 O 2.956199 1.416076 2.596451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034185 0.6378852 0.5634348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1336023252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102188299317E-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 0.000177709 -0.000146851 -0.000111447 2 6 0.000582062 -0.000069157 0.000312983 3 6 0.000393430 0.000147394 0.000418583 4 6 0.000018351 0.000045671 0.000013439 5 6 -0.000114798 -0.000104356 -0.000319605 6 1 0.000006725 -0.000022635 -0.000024042 7 1 0.000071278 -0.000013929 0.000043834 8 1 -0.000015205 0.000009342 -0.000005360 9 1 -0.000043178 -0.000008313 -0.000055709 10 6 0.000580278 0.000283744 0.000840304 11 1 0.000043731 0.000027949 0.000087935 12 1 0.000055053 0.000036674 0.000064461 13 6 0.000917967 0.000212944 0.000796231 14 1 0.000073489 0.000026387 0.000065327 15 1 0.000102160 0.000006442 0.000097373 16 6 0.000611486 0.000110478 0.000473352 17 16 -0.001955053 0.000177401 -0.001474793 18 8 -0.000055768 -0.000921534 -0.000236384 19 8 -0.001449716 0.000202346 -0.000986481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955053 RMS 0.000501906 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.30763 # 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 3.083669 0.255443 -0.602525 2 6 0 2.265744 1.194374 -0.088386 3 6 0 0.685593 -0.593749 0.739454 4 6 0 1.624113 -1.554673 0.136443 5 6 0 2.754216 -1.158802 -0.481695 6 1 0 4.005112 0.513391 -1.120943 7 1 0 2.492630 2.257713 -0.175784 8 1 0 1.366603 -2.609328 0.231107 9 1 0 3.455529 -1.873308 -0.911443 10 6 0 -0.429593 -1.033298 1.353291 11 1 0 -0.689625 -2.079128 1.433798 12 1 0 -1.114562 -0.396968 1.895505 13 6 0 0.224411 1.823474 1.088114 14 1 0 -0.706503 1.647880 1.608595 15 1 0 0.440591 2.875904 0.965538 16 6 0 1.020986 0.847738 0.615645 17 16 0 -2.079255 -0.143373 -0.707292 18 8 0 -3.232463 -0.764661 -0.175585 19 8 0 -1.618689 1.194738 -0.728927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.876249 2.525783 0.000000 4 C 2.439856 2.831872 1.472351 0.000000 5 C 1.457130 2.435311 2.467730 1.347568 0.000000 6 H 1.088278 2.134317 3.963085 3.395152 2.183943 7 H 2.130849 1.090781 3.497696 3.922510 3.440143 8 H 3.442407 3.921566 2.187407 1.089757 2.130160 9 H 2.182954 3.391708 3.469190 2.133934 1.089514 10 C 4.222450 3.782301 1.346714 2.443412 3.676896 11 H 4.882068 4.665519 2.140021 2.703991 4.046746 12 H 4.928584 4.230208 2.148426 3.454695 4.604228 13 C 3.673192 2.438638 2.485401 3.778454 4.214046 14 H 4.603622 3.452486 2.778171 4.225558 4.921722 15 H 4.038750 2.696197 3.485632 4.660271 4.870954 16 C 2.467674 1.471475 1.485160 2.522890 2.869572 17 S 5.179365 4.588206 3.152824 4.051986 4.944131 18 O 6.412208 5.837440 4.027117 4.930295 6.007444 19 O 4.796919 3.936892 3.265662 4.338651 4.972180 6 7 8 9 10 6 H 0.000000 7 H 2.494710 0.000000 8 H 4.305942 5.012143 0.000000 9 H 2.458102 4.305078 2.492139 0.000000 10 C 5.308548 4.659207 2.639978 4.574801 0.000000 11 H 5.940405 5.614774 2.440420 4.767055 1.080675 12 H 6.011553 4.934512 3.717652 5.562757 1.080784 13 C 4.570551 2.632645 4.657123 5.301372 2.942650 14 H 5.562081 3.713537 4.931435 6.005985 2.707503 15 H 4.758221 2.428094 5.611118 5.930254 4.023609 16 C 3.468794 2.186350 3.495514 3.957662 2.487287 17 S 6.133675 5.191324 4.339985 5.802429 2.785562 18 O 7.410102 6.473904 4.971881 6.819078 3.204014 19 O 5.678472 4.282386 4.929965 5.932445 3.273183 11 12 13 14 15 11 H 0.000000 12 H 1.795385 0.000000 13 C 4.023091 2.715712 0.000000 14 H 3.731142 2.104812 1.080895 0.000000 15 H 5.103821 3.740993 1.081372 1.799275 0.000000 16 C 3.487421 2.783505 1.345295 2.147183 2.138397 17 S 3.203512 2.787381 3.521200 3.233631 4.273641 18 O 3.283894 2.984981 4.499484 3.922260 5.295960 19 O 4.032213 3.110517 2.663450 2.549790 3.152485 16 17 18 19 16 C 0.000000 17 S 3.513397 0.000000 18 O 4.617110 1.413719 0.000000 19 O 2.982645 1.415320 2.598019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926914 0.6344032 0.5613879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7642399932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104580228382E-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 0.000172082 -0.000140627 -0.000091928 2 6 0.000549086 -0.000068770 0.000290046 3 6 0.000362914 0.000141790 0.000380277 4 6 0.000009544 0.000045825 0.000009112 5 6 -0.000107538 -0.000097816 -0.000288003 6 1 0.000007276 -0.000021693 -0.000020514 7 1 0.000067228 -0.000014097 0.000040603 8 1 -0.000015392 0.000009479 -0.000005501 9 1 -0.000040757 -0.000007373 -0.000049994 10 6 0.000521373 0.000273694 0.000747074 11 1 0.000037698 0.000026845 0.000076598 12 1 0.000051299 0.000034513 0.000060215 13 6 0.000855152 0.000200172 0.000721825 14 1 0.000069832 0.000025290 0.000062161 15 1 0.000094216 0.000006500 0.000086017 16 6 0.000573190 0.000104374 0.000436109 17 16 -0.001799506 0.000146282 -0.001346424 18 8 -0.000032204 -0.000859959 -0.000222960 19 8 -0.001375492 0.000195572 -0.000884711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799506 RMS 0.000462764 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005630556 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57689 # 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 3.086294 0.253365 -0.603835 2 6 0 2.273353 1.193581 -0.084302 3 6 0 0.690422 -0.591750 0.744786 4 6 0 1.624224 -1.554123 0.136499 5 6 0 2.752733 -1.160244 -0.485660 6 1 0 4.006943 0.509643 -1.124518 7 1 0 2.503806 2.256355 -0.169028 8 1 0 1.364017 -2.608226 0.230049 9 1 0 3.449943 -1.875741 -0.920344 10 6 0 -0.422354 -1.029427 1.363667 11 1 0 -0.683830 -2.074713 1.445903 12 1 0 -1.106528 -0.390959 1.904207 13 6 0 0.236452 1.826219 1.098198 14 1 0 -0.695099 1.651798 1.617893 15 1 0 0.456270 2.878275 0.979485 16 6 0 1.028888 0.849348 0.621747 17 16 0 -2.088397 -0.142460 -0.714382 18 8 0 -3.233174 -0.773980 -0.177719 19 8 0 -1.633249 1.196738 -0.738047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.876317 2.525957 0.000000 4 C 2.439827 2.831960 1.472468 0.000000 5 C 1.457230 2.435444 2.467855 1.347500 0.000000 6 H 1.088294 2.134281 3.963165 3.395092 2.183966 7 H 2.130802 1.090769 3.497874 3.922596 3.440258 8 H 3.442426 3.921663 2.187432 1.089766 2.130123 9 H 2.183004 3.391764 3.469329 2.133918 1.089489 10 C 4.222230 3.782223 1.346419 2.443303 3.676724 11 H 4.882131 4.665640 2.139933 2.704194 4.046870 12 H 4.928000 4.229483 2.147930 3.454670 4.604037 13 C 3.673198 2.438750 2.485470 3.778556 4.214171 14 H 4.603328 3.452410 2.777678 4.225130 4.921389 15 H 4.039069 2.696595 3.485826 4.660568 4.871348 16 C 2.467826 1.471629 1.485416 2.523205 2.869922 17 S 5.190985 4.605091 3.170626 4.062062 4.952246 18 O 6.416595 5.848236 4.034704 4.929673 6.006256 19 O 4.814774 3.960925 3.285868 4.352379 4.985570 6 7 8 9 10 6 H 0.000000 7 H 2.494671 0.000000 8 H 4.305928 5.012238 0.000000 9 H 2.458046 4.305098 2.492193 0.000000 10 C 5.308340 4.659177 2.639851 4.574673 0.000000 11 H 5.940481 5.614907 2.440617 4.767262 1.080628 12 H 6.010977 4.933669 3.717885 5.562741 1.080703 13 C 4.570606 2.632827 4.657186 5.301466 2.942653 14 H 5.561883 3.713701 4.930910 6.005626 2.707026 15 H 4.758627 2.428636 5.611358 5.930606 4.023643 16 C 3.468955 2.186407 3.495791 3.957987 2.487236 17 S 6.143828 5.209612 4.346391 5.806883 2.807257 18 O 7.413732 6.488139 4.966377 6.813914 3.215872 19 O 5.695018 4.308341 4.939490 5.942407 3.292306 11 12 13 14 15 11 H 0.000000 12 H 1.795478 0.000000 13 C 4.023069 2.714613 0.000000 14 H 3.730495 2.103356 1.080876 0.000000 15 H 5.103867 3.739697 1.081311 1.799294 0.000000 16 C 3.487516 2.782637 1.345079 2.146710 2.138320 17 S 3.220751 2.807637 3.544865 3.255787 4.297598 18 O 3.290473 3.000625 4.519658 3.943406 5.318842 19 O 4.046409 3.127255 2.695149 2.576365 3.184897 16 17 18 19 16 C 0.000000 17 S 3.533609 0.000000 18 O 4.630283 1.413273 0.000000 19 O 3.009434 1.414628 2.599511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822218 0.6309430 0.5593202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3983162349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106788523088E-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 0.000166448 -0.000134635 -0.000074676 2 6 0.000516080 -0.000067805 0.000266818 3 6 0.000333927 0.000135840 0.000344631 4 6 0.000001640 0.000045549 0.000004942 5 6 -0.000099532 -0.000091621 -0.000257879 6 1 0.000007727 -0.000020775 -0.000017384 7 1 0.000063111 -0.000014078 0.000037226 8 1 -0.000015485 0.000009589 -0.000005695 9 1 -0.000038165 -0.000006574 -0.000044590 10 6 0.000469845 0.000262637 0.000666331 11 1 0.000032607 0.000025726 0.000066989 12 1 0.000047904 0.000032383 0.000056198 13 6 0.000798781 0.000187817 0.000658032 14 1 0.000066482 0.000024147 0.000059130 15 1 0.000087286 0.000006339 0.000076619 16 6 0.000536253 0.000098698 0.000401167 17 16 -0.001658964 0.000120741 -0.001232199 18 8 -0.000010594 -0.000802086 -0.000209946 19 8 -0.001305350 0.000188108 -0.000795714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658964 RMS 0.000427508 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005846374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84615 # 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 3.089039 0.251210 -0.605001 2 6 0 2.281063 1.192738 -0.080243 3 6 0 0.695226 -0.589673 0.750010 4 6 0 1.624227 -1.553534 0.136501 5 6 0 2.751257 -1.161708 -0.489492 6 1 0 4.008967 0.505768 -1.127830 7 1 0 2.515134 2.254914 -0.162353 8 1 0 1.361213 -2.607053 0.228869 9 1 0 3.444353 -1.878226 -0.928987 10 6 0 -0.415302 -1.025420 1.373700 11 1 0 -0.678397 -2.070142 1.457379 12 1 0 -1.098410 -0.384889 1.913005 13 6 0 0.248606 1.829023 1.108171 14 1 0 -0.683353 1.655876 1.627529 15 1 0 0.471987 2.880663 0.992994 16 6 0 1.036889 0.850971 0.627805 17 16 0 -2.097496 -0.141617 -0.721419 18 8 0 -3.233713 -0.783411 -0.179867 19 8 0 -1.648173 1.198843 -0.746932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.876365 2.526101 0.000000 4 C 2.439795 2.832035 1.472570 0.000000 5 C 1.457318 2.435567 2.467965 1.347439 0.000000 6 H 1.088310 2.134249 3.963225 3.395032 2.183984 7 H 2.130760 1.090756 3.498021 3.922666 3.440361 8 H 3.442439 3.921745 2.187452 1.089775 2.130091 9 H 2.183051 3.391818 3.469451 2.133904 1.089465 10 C 4.222019 3.782136 1.346156 2.443203 3.676568 11 H 4.882178 4.665734 2.139860 2.704382 4.046985 12 H 4.927444 4.228804 2.147470 3.454628 4.603844 13 C 3.673216 2.438866 2.485526 3.778646 4.214293 14 H 4.603066 3.452352 2.777231 4.224737 4.921088 15 H 4.039378 2.696976 3.485988 4.660831 4.871715 16 C 2.467963 1.471769 1.485639 2.523487 2.870242 17 S 5.202693 4.622055 3.188285 4.071948 4.960322 18 O 6.420933 5.858997 4.042125 4.928769 6.004902 19 O 4.833149 3.985399 3.306229 4.366307 4.999347 6 7 8 9 10 6 H 0.000000 7 H 2.494633 0.000000 8 H 4.305913 5.012316 0.000000 9 H 2.457998 4.305116 2.492246 0.000000 10 C 5.308139 4.659132 2.639736 4.574557 0.000000 11 H 5.940539 5.615006 2.440803 4.767456 1.080586 12 H 6.010428 4.932887 3.718074 5.562703 1.080633 13 C 4.570669 2.633014 4.657235 5.301557 2.942639 14 H 5.561710 3.713871 4.930422 6.005297 2.706590 15 H 4.759017 2.429164 5.611563 5.930935 4.023643 16 C 3.469101 2.186462 3.496035 3.958282 2.487179 17 S 6.154119 5.228028 4.352481 5.811281 2.828500 18 O 7.417347 6.502382 4.960452 6.808551 3.227318 19 O 5.712151 4.334760 4.949084 5.952757 3.311253 11 12 13 14 15 11 H 0.000000 12 H 1.795574 0.000000 13 C 4.023030 2.713598 0.000000 14 H 3.729904 2.102021 1.080860 0.000000 15 H 5.103872 3.738502 1.081255 1.799319 0.000000 16 C 3.487593 2.781833 1.344890 2.146288 2.138254 17 S 3.237316 2.827994 3.568615 3.278466 4.321532 18 O 3.296345 3.016365 4.539868 3.964989 5.341654 19 O 4.060261 3.144155 2.726958 2.603425 3.217288 16 17 18 19 16 C 0.000000 17 S 3.553872 0.000000 18 O 4.643445 1.412858 0.000000 19 O 3.036524 1.413992 2.600929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719987 0.6275073 0.5572353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0359514456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108831361903E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=1.29D-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 0.000160512 -0.000128826 -0.000059936 2 6 0.000483594 -0.000066408 0.000244079 3 6 0.000306941 0.000129621 0.000312228 4 6 -0.000005076 0.000044894 0.000001472 5 6 -0.000091370 -0.000085799 -0.000229887 6 1 0.000008031 -0.000019875 -0.000014686 7 1 0.000059021 -0.000013903 0.000033856 8 1 -0.000015450 0.000009664 -0.000005841 9 1 -0.000035537 -0.000005892 -0.000039606 10 6 0.000424803 0.000250947 0.000596531 11 1 0.000028321 0.000024611 0.000058856 12 1 0.000044836 0.000030298 0.000052422 13 6 0.000747585 0.000175683 0.000602813 14 1 0.000063372 0.000022947 0.000056199 15 1 0.000081134 0.000006020 0.000068743 16 6 0.000501023 0.000093313 0.000368897 17 16 -0.001532272 0.000100290 -0.001130920 18 8 0.000009280 -0.000747773 -0.000197562 19 8 -0.001238746 0.000180189 -0.000717659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532272 RMS 0.000395737 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006093832 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.11540 # 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 3.091892 0.248984 -0.606031 2 6 0 2.288842 1.191850 -0.076237 3 6 0 0.699995 -0.587530 0.755122 4 6 0 1.624129 -1.552908 0.136453 5 6 0 2.749801 -1.163193 -0.493173 6 1 0 4.011167 0.501778 -1.130891 7 1 0 2.526556 2.253397 -0.155816 8 1 0 1.358206 -2.605815 0.227574 9 1 0 3.438789 -1.880757 -0.937336 10 6 0 -0.408420 -1.021300 1.383422 11 1 0 -0.673292 -2.065438 1.468292 12 1 0 -1.090219 -0.378770 1.921890 13 6 0 0.260869 1.831874 1.118056 14 1 0 -0.671284 1.660086 1.637493 15 1 0 0.487757 2.883061 1.006140 16 6 0 1.044967 0.852601 0.633807 17 16 0 -2.106552 -0.140830 -0.728414 18 8 0 -3.234067 -0.792938 -0.182021 19 8 0 -1.663438 1.201047 -0.755593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.876398 2.526220 0.000000 4 C 2.439759 2.832098 1.472660 0.000000 5 C 1.457397 2.435682 2.468062 1.347384 0.000000 6 H 1.088324 2.134221 3.963269 3.394974 2.184000 7 H 2.130720 1.090744 3.498143 3.922723 3.440456 8 H 3.442447 3.921816 2.187469 1.089785 2.130063 9 H 2.183094 3.391870 3.469559 2.133893 1.089442 10 C 4.221816 3.782044 1.345920 2.443112 3.676425 11 H 4.882210 4.665805 2.139799 2.704556 4.047092 12 H 4.926917 4.228169 2.147043 3.454572 4.603650 13 C 3.673242 2.438984 2.485572 3.778726 4.214412 14 H 4.602836 3.452312 2.776826 4.224378 4.920819 15 H 4.039675 2.697339 3.486124 4.661064 4.872058 16 C 2.468087 1.471896 1.485834 2.523740 2.870534 17 S 5.214476 4.639059 3.205796 4.081659 4.968373 18 O 6.425197 5.869676 4.049355 4.927581 6.003381 19 O 4.852006 4.010253 3.326723 4.380424 5.013499 6 7 8 9 10 6 H 0.000000 7 H 2.494597 0.000000 8 H 4.305899 5.012381 0.000000 9 H 2.457957 4.305133 2.492298 0.000000 10 C 5.307946 4.659075 2.639629 4.574451 0.000000 11 H 5.940582 5.615077 2.440978 4.767637 1.080549 12 H 6.009907 4.932162 3.718227 5.562647 1.080574 13 C 4.570740 2.633205 4.657272 5.301645 2.942612 14 H 5.561562 3.714048 4.929970 6.004999 2.706192 15 H 4.759394 2.429674 5.611738 5.931243 4.023619 16 C 3.469234 2.186513 3.496253 3.958550 2.487119 17 S 6.164530 5.246512 4.358281 5.815651 2.849339 18 O 7.420921 6.516565 4.954116 6.803004 3.238370 19 O 5.729832 4.361562 4.958745 5.963495 3.330058 11 12 13 14 15 11 H 0.000000 12 H 1.795669 0.000000 13 C 4.022979 2.712662 0.000000 14 H 3.729365 2.100791 1.080848 0.000000 15 H 5.103848 3.737399 1.081202 1.799347 0.000000 16 C 3.487654 2.781088 1.344724 2.145911 2.138196 17 S 3.253286 2.848449 3.592450 3.301638 4.345462 18 O 3.301569 3.032171 4.560090 3.986956 5.364389 19 O 4.073817 3.161221 2.758888 2.630960 3.249695 16 17 18 19 16 C 0.000000 17 S 3.574160 0.000000 18 O 4.656555 1.412473 0.000000 19 O 3.063871 1.413409 2.602276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620079 0.6240987 0.5551366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6772549717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110724749233E-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=1.89D-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=2.34D-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 0.000154071 -0.000123143 -0.000047766 2 6 0.000452002 -0.000064714 0.000222351 3 6 0.000282207 0.000123179 0.000283318 4 6 -0.000010461 0.000043907 -0.000000970 5 6 -0.000083479 -0.000080344 -0.000204388 6 1 0.000008160 -0.000018987 -0.000012421 7 1 0.000055033 -0.000013605 0.000030609 8 1 -0.000015262 0.000009696 -0.000005872 9 1 -0.000032975 -0.000005300 -0.000035097 10 6 0.000385456 0.000238835 0.000536288 11 1 0.000024722 0.000023503 0.000051974 12 1 0.000042062 0.000028266 0.000048897 13 6 0.000700510 0.000163718 0.000554400 14 1 0.000060435 0.000021692 0.000053323 15 1 0.000075577 0.000005592 0.000062036 16 6 0.000467686 0.000088095 0.000339441 17 16 -0.001418127 0.000084331 -0.001041355 18 8 0.000027616 -0.000696742 -0.000185978 19 8 -0.001175233 0.000172022 -0.000648789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418127 RMS 0.000367046 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006375299 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.38466 # 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 3.094837 0.246695 -0.606939 2 6 0 2.296662 1.190919 -0.072305 3 6 0 0.704724 -0.585333 0.760126 4 6 0 1.623940 -1.552250 0.136367 5 6 0 2.748369 -1.164695 -0.496698 6 1 0 4.013518 0.497683 -1.133732 7 1 0 2.538023 2.251809 -0.149456 8 1 0 1.355020 -2.604517 0.226188 9 1 0 3.433270 -1.883328 -0.945378 10 6 0 -0.401692 -1.017085 1.392869 11 1 0 -0.668479 -2.060624 1.478706 12 1 0 -1.081960 -0.372619 1.930856 13 6 0 0.273231 1.834756 1.127872 14 1 0 -0.658919 1.664400 1.647766 15 1 0 0.503577 2.885457 1.018973 16 6 0 1.053101 0.854233 0.639748 17 16 0 -2.115567 -0.140087 -0.735380 18 8 0 -3.234223 -0.802544 -0.184177 19 8 0 -1.679019 1.203346 -0.764041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.876417 2.526318 0.000000 4 C 2.439722 2.832150 1.472740 0.000000 5 C 1.457469 2.435789 2.468148 1.347334 0.000000 6 H 1.088339 2.134196 3.963299 3.394917 2.184014 7 H 2.130684 1.090732 3.498243 3.922768 3.440541 8 H 3.442451 3.921877 2.187482 1.089794 2.130040 9 H 2.183134 3.391920 3.469654 2.133883 1.089420 10 C 4.221621 3.781948 1.345708 2.443028 3.676294 11 H 4.882230 4.665857 2.139748 2.704718 4.047191 12 H 4.926417 4.227575 2.146647 3.454507 4.603458 13 C 3.673278 2.439104 2.485610 3.778797 4.214528 14 H 4.602636 3.452287 2.776459 4.224051 4.920581 15 H 4.039961 2.697685 3.486237 4.661272 4.872380 16 C 2.468200 1.472012 1.486004 2.523967 2.870803 17 S 5.226318 4.656072 3.223170 4.091218 4.976410 18 O 6.429357 5.880230 4.056377 4.926110 6.001686 19 O 4.871300 4.035430 3.347341 4.394722 5.028007 6 7 8 9 10 6 H 0.000000 7 H 2.494562 0.000000 8 H 4.305884 5.012435 0.000000 9 H 2.457921 4.305150 2.492349 0.000000 10 C 5.307759 4.659008 2.639530 4.574353 0.000000 11 H 5.940610 5.615126 2.441141 4.767804 1.080516 12 H 6.009411 4.931490 3.718351 5.562577 1.080524 13 C 4.570816 2.633398 4.657300 5.301732 2.942574 14 H 5.561440 3.714228 4.929552 6.004729 2.705827 15 H 4.759757 2.430166 5.611887 5.931533 4.023575 16 C 3.469355 2.186562 3.496446 3.958796 2.487056 17 S 6.175039 5.265013 4.363828 5.820015 2.869832 18 O 7.424419 6.530628 4.947389 6.797278 3.249052 19 O 5.748009 4.388671 4.968477 5.974608 3.348752 11 12 13 14 15 11 H 0.000000 12 H 1.795763 0.000000 13 C 4.022919 2.711794 0.000000 14 H 3.728870 2.099654 1.080839 0.000000 15 H 5.103801 3.736378 1.081153 1.799377 0.000000 16 C 3.487703 2.780398 1.344578 2.145573 2.138145 17 S 3.268746 2.869012 3.616361 3.325264 4.369392 18 O 3.306205 3.048021 4.580290 4.009242 5.387028 19 O 4.087126 3.178460 2.790930 2.658945 3.282128 16 17 18 19 16 C 0.000000 17 S 3.594454 0.000000 18 O 4.669573 1.412115 0.000000 19 O 3.091437 1.412871 2.603554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522330 0.6207191 0.5530279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3223159726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112482618684E-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 0.000147004 -0.000117519 -0.000038068 2 6 0.000421585 -0.000062848 0.000201952 3 6 0.000259776 0.000116534 0.000257922 4 6 -0.000014456 0.000042623 -0.000002264 5 6 -0.000076147 -0.000075251 -0.000181500 6 1 0.000008105 -0.000018101 -0.000010572 7 1 0.000051190 -0.000013221 0.000027553 8 1 -0.000014914 0.000009675 -0.000005753 9 1 -0.000030549 -0.000004775 -0.000031072 10 6 0.000351131 0.000226434 0.000484392 11 1 0.000021716 0.000022402 0.000046166 12 1 0.000039551 0.000026284 0.000045627 13 6 0.000656700 0.000151929 0.000511295 14 1 0.000057609 0.000020395 0.000050451 15 1 0.000070474 0.000005101 0.000056226 16 6 0.000436290 0.000082972 0.000312736 17 16 -0.001315204 0.000072279 -0.000962277 18 8 0.000044571 -0.000648681 -0.000175319 19 8 -0.001114433 0.000163768 -0.000587495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315204 RMS 0.000341050 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006700402 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.65392 # 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 3.097852 0.244347 -0.607745 2 6 0 2.304498 1.189946 -0.068461 3 6 0 0.709415 -0.583095 0.765037 4 6 0 1.623675 -1.551567 0.136261 5 6 0 2.746964 -1.166215 -0.500067 6 1 0 4.015986 0.493497 -1.136388 7 1 0 2.549494 2.250156 -0.143299 8 1 0 1.351685 -2.603167 0.224742 9 1 0 3.427807 -1.885931 -0.953113 10 6 0 -0.395095 -1.012799 1.402080 11 1 0 -0.663917 -2.055721 1.488691 12 1 0 -1.073637 -0.366451 1.939904 13 6 0 0.285675 1.837653 1.137626 14 1 0 -0.646291 1.668788 1.658317 15 1 0 0.519434 2.887841 1.031528 16 6 0 1.061278 0.855858 0.645627 17 16 0 -2.124543 -0.139370 -0.742334 18 8 0 -3.234169 -0.812212 -0.186333 19 8 0 -1.694889 1.205734 -0.772278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.876425 2.526398 0.000000 4 C 2.439682 2.832194 1.472810 0.000000 5 C 1.457533 2.435889 2.468223 1.347290 0.000000 6 H 1.088353 2.134175 3.963318 3.394861 2.184025 7 H 2.130651 1.090719 3.498325 3.922804 3.440620 8 H 3.442451 3.921929 2.187492 1.089802 2.130020 9 H 2.183171 3.391969 3.469738 2.133876 1.089399 10 C 4.221432 3.781849 1.345515 2.442949 3.676172 11 H 4.882239 4.665893 2.139706 2.704868 4.047282 12 H 4.925943 4.227020 2.146281 3.454435 4.603268 13 C 3.673320 2.439225 2.485639 3.778861 4.214642 14 H 4.602464 3.452276 2.776124 4.223753 4.920371 15 H 4.040236 2.698013 3.486331 4.661458 4.872683 16 C 2.468303 1.472119 1.486153 2.524171 2.871051 17 S 5.238202 4.673071 3.240428 4.100654 4.984444 18 O 6.433381 5.890616 4.063182 4.924363 5.999808 19 O 4.890981 4.060875 3.368074 4.409197 5.042846 6 7 8 9 10 6 H 0.000000 7 H 2.494529 0.000000 8 H 4.305869 5.012478 0.000000 9 H 2.457890 4.305165 2.492399 0.000000 10 C 5.307579 4.658935 2.639438 4.574262 0.000000 11 H 5.940627 5.615155 2.441293 4.767959 1.080487 12 H 6.008940 4.930866 3.718449 5.562497 1.080482 13 C 4.570899 2.633591 4.657319 5.301817 2.942527 14 H 5.561341 3.714411 4.929163 6.004488 2.705489 15 H 4.760107 2.430638 5.612014 5.931807 4.023514 16 C 3.469465 2.186609 3.496617 3.959020 2.486991 17 S 6.185620 5.283492 4.369175 5.824388 2.890049 18 O 7.427801 6.544516 4.940299 6.791373 3.259391 19 O 5.766624 4.416018 4.978291 5.986077 3.367371 11 12 13 14 15 11 H 0.000000 12 H 1.795856 0.000000 13 C 4.022852 2.710988 0.000000 14 H 3.728412 2.098598 1.080831 0.000000 15 H 5.103736 3.735430 1.081108 1.799408 0.000000 16 C 3.487742 2.779758 1.344449 2.145271 2.138099 17 S 3.283794 2.889701 3.640332 3.349296 4.393314 18 O 3.310320 3.063900 4.600429 4.031774 5.409539 19 O 4.100241 3.195880 2.823063 2.687334 3.314577 16 17 18 19 16 C 0.000000 17 S 3.614743 0.000000 18 O 4.682465 1.411780 0.000000 19 O 3.119186 1.412375 2.604769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426551 0.6173700 0.5509126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9711948340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114117014008E-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 0.000139320 -0.000111909 -0.000030615 2 6 0.000392492 -0.000060904 0.000183029 3 6 0.000239616 0.000109719 0.000235883 4 6 -0.000017104 0.000041070 -0.000002418 5 6 -0.000069530 -0.000070505 -0.000161192 6 1 0.000007874 -0.000017214 -0.000009091 7 1 0.000047520 -0.000012783 0.000024727 8 1 -0.000014417 0.000009591 -0.000005482 9 1 -0.000028301 -0.000004294 -0.000027514 10 6 0.000321242 0.000213825 0.000439793 11 1 0.000019224 0.000021298 0.000041277 12 1 0.000037276 0.000024359 0.000042619 13 6 0.000615462 0.000140380 0.000472292 14 1 0.000054847 0.000019076 0.000047553 15 1 0.000065721 0.000004578 0.000051096 16 6 0.000406790 0.000077865 0.000288583 17 16 -0.001222290 0.000063515 -0.000892479 18 8 0.000060294 -0.000603276 -0.000165689 19 8 -0.001056036 0.000155611 -0.000532371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222290 RMS 0.000317402 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007080866 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.92318 # 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 3.100916 0.241948 -0.608471 2 6 0 2.312329 1.188933 -0.064713 3 6 0 0.714074 -0.580829 0.769875 4 6 0 1.623348 -1.550865 0.136154 5 6 0 2.745586 -1.167749 -0.503286 6 1 0 4.018539 0.489233 -1.138904 7 1 0 2.560934 2.248442 -0.137359 8 1 0 1.348234 -2.601774 0.223275 9 1 0 3.422402 -1.888562 -0.960554 10 6 0 -0.388605 -1.008463 1.411101 11 1 0 -0.659562 -2.050754 1.498320 12 1 0 -1.065248 -0.360285 1.949044 13 6 0 0.298181 1.840551 1.147314 14 1 0 -0.633442 1.673224 1.669102 15 1 0 0.535306 2.890199 1.043818 16 6 0 1.069482 0.857469 0.651448 17 16 0 -2.133487 -0.138664 -0.749296 18 8 0 -3.233891 -0.821928 -0.188490 19 8 0 -1.711021 1.208211 -0.780302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.876424 2.526462 0.000000 4 C 2.439642 2.832231 1.472872 0.000000 5 C 1.457591 2.435982 2.468291 1.347249 0.000000 6 H 1.088366 2.134155 3.963327 3.394806 2.184035 7 H 2.130621 1.090707 3.498391 3.922832 3.440692 8 H 3.442449 3.921974 2.187499 1.089811 2.130003 9 H 2.183206 3.392015 3.469812 2.133871 1.089378 10 C 4.221250 3.781748 1.345341 2.442876 3.676058 11 H 4.882238 4.665917 2.139670 2.705007 4.047365 12 H 4.925493 4.226501 2.145941 3.454359 4.603083 13 C 3.673368 2.439346 2.485660 3.778917 4.214753 14 H 4.602317 3.452277 2.775817 4.223479 4.920186 15 H 4.040501 2.698325 3.486407 4.661624 4.872968 16 C 2.468397 1.472217 1.486285 2.524355 2.871280 17 S 5.250111 4.690036 3.257605 4.110005 4.992484 18 O 6.437235 5.900799 4.069769 4.922348 5.997736 19 O 4.911001 4.086537 3.388923 4.423846 5.057991 6 7 8 9 10 6 H 0.000000 7 H 2.494498 0.000000 8 H 4.305855 5.012514 0.000000 9 H 2.457864 4.305180 2.492449 0.000000 10 C 5.307403 4.658856 2.639352 4.574177 0.000000 11 H 5.940632 5.615170 2.441436 4.768103 1.080461 12 H 6.008493 4.930286 3.718528 5.562409 1.080446 13 C 4.570986 2.633783 4.657329 5.301901 2.942471 14 H 5.561264 3.714595 4.928799 6.004272 2.705172 15 H 4.760444 2.431091 5.612122 5.932065 4.023440 16 C 3.469566 2.186653 3.496770 3.959226 2.486925 17 S 6.196246 5.301917 4.374379 5.828780 2.910065 18 O 7.431027 6.558184 4.932876 6.785280 3.269425 19 O 5.785619 4.443541 4.988206 5.997877 3.385953 11 12 13 14 15 11 H 0.000000 12 H 1.795946 0.000000 13 C 4.022777 2.710237 0.000000 14 H 3.727984 2.097613 1.080825 0.000000 15 H 5.103656 3.734548 1.081065 1.799439 0.000000 16 C 3.487772 2.779164 1.344336 2.145000 2.138057 17 S 3.298533 2.910547 3.664345 3.373680 4.417207 18 O 3.313987 3.079801 4.620465 4.054475 5.431879 19 O 4.113216 3.213492 2.855250 2.716063 3.347011 16 17 18 19 16 C 0.000000 17 S 3.635021 0.000000 18 O 4.695199 1.411468 0.000000 19 O 3.147083 1.411917 2.605924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332541 0.6140524 0.5487941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6239188719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638325614E-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 0.000131095 -0.000106311 -0.000025098 2 6 0.000364797 -0.000058948 0.000165599 3 6 0.000221589 0.000102746 0.000216915 4 6 -0.000018541 0.000039270 -0.000001551 5 6 -0.000063659 -0.000066076 -0.000143304 6 1 0.000007490 -0.000016325 -0.000007933 7 1 0.000044034 -0.000012316 0.000022142 8 1 -0.000013791 0.000009439 -0.000005067 9 1 -0.000026247 -0.000003843 -0.000024383 10 6 0.000295320 0.000201080 0.000401598 11 1 0.000017178 0.000020184 0.000037181 12 1 0.000035218 0.000022490 0.000039884 13 6 0.000576271 0.000129133 0.000436428 14 1 0.000052109 0.000017755 0.000044613 15 1 0.000061240 0.000004052 0.000046487 16 6 0.000379092 0.000072740 0.000266702 17 16 -0.001138250 0.000057557 -0.000830835 18 8 0.000074879 -0.000560285 -0.000157145 19 8 -0.000999826 0.000147659 -0.000482232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138250 RMS 0.000295798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007534689 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.19245 # 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 3.104007 0.239504 -0.609141 2 6 0 2.320134 1.187881 -0.061067 3 6 0 0.718710 -0.578548 0.774665 4 6 0 1.622977 -1.550151 0.136069 5 6 0 2.744232 -1.169298 -0.506363 6 1 0 4.021139 0.484902 -1.141321 7 1 0 2.572315 2.246672 -0.131642 8 1 0 1.344704 -2.600350 0.221829 9 1 0 3.417054 -1.891213 -0.967722 10 6 0 -0.382193 -1.004098 1.419981 11 1 0 -0.655368 -2.045748 1.507671 12 1 0 -1.056783 -0.354139 1.958293 13 6 0 0.310722 1.843434 1.156928 14 1 0 -0.620416 1.677681 1.680070 15 1 0 0.551161 2.892521 1.055845 16 6 0 1.077703 0.859058 0.657214 17 16 0 -2.142407 -0.137950 -0.756286 18 8 0 -3.233377 -0.831679 -0.190652 19 8 0 -1.727391 1.210776 -0.788107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.876415 2.526515 0.000000 4 C 2.439601 2.832262 1.472927 0.000000 5 C 1.457643 2.436070 2.468351 1.347212 0.000000 6 H 1.088379 2.134138 3.963327 3.394753 2.184042 7 H 2.130592 1.090695 3.498444 3.922853 3.440759 8 H 3.442445 3.922012 2.187504 1.089820 2.129989 9 H 2.183239 3.392060 3.469878 2.133867 1.089358 10 C 4.221074 3.781646 1.345182 2.442808 3.675952 11 H 4.882229 4.665930 2.139641 2.705136 4.047441 12 H 4.925068 4.226015 2.145626 3.454281 4.602904 13 C 3.673422 2.439466 2.485674 3.778966 4.214862 14 H 4.602191 3.452288 2.775534 4.223227 4.920024 15 H 4.040755 2.698621 3.486468 4.661772 4.873236 16 C 2.468483 1.472306 1.486399 2.524521 2.871491 17 S 5.262032 4.706955 3.274741 4.119312 5.000538 18 O 6.440885 5.910744 4.076138 4.920074 5.995454 19 O 4.931308 4.112368 3.409890 4.438670 5.073415 6 7 8 9 10 6 H 0.000000 7 H 2.494469 0.000000 8 H 4.305840 5.012543 0.000000 9 H 2.457840 4.305195 2.492497 0.000000 10 C 5.307233 4.658772 2.639272 4.574098 0.000000 11 H 5.940628 5.615171 2.441569 4.768235 1.080438 12 H 6.008069 4.929746 3.718589 5.562317 1.080416 13 C 4.571077 2.633974 4.657331 5.301982 2.942408 14 H 5.561205 3.714779 4.928459 6.004079 2.704872 15 H 4.760769 2.431525 5.612212 5.932308 4.023355 16 C 3.469659 2.186694 3.496906 3.959415 2.486858 17 S 6.206891 5.320264 4.379505 5.833201 2.929967 18 O 7.434054 6.571589 4.925156 6.778988 3.279195 19 O 5.804933 4.471186 4.998241 6.009984 3.404538 11 12 13 14 15 11 H 0.000000 12 H 1.796032 0.000000 13 C 4.022696 2.709536 0.000000 14 H 3.727581 2.096692 1.080819 0.000000 15 H 5.103563 3.733725 1.081024 1.799468 0.000000 16 C 3.487794 2.778612 1.344235 2.144758 2.138019 17 S 3.313077 2.931597 3.688375 3.398353 4.441045 18 O 3.317287 3.095734 4.640348 4.077260 5.454003 19 O 4.126109 3.231314 2.887442 2.745048 3.379382 16 17 18 19 16 C 0.000000 17 S 3.655286 0.000000 18 O 4.707747 1.411176 0.000000 19 O 3.175092 1.411493 2.607023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240090 0.6107670 0.5466753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2804817157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055557853E-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 0.000122472 -0.000100722 -0.000021178 2 6 0.000338532 -0.000057039 0.000149628 3 6 0.000205522 0.000095632 0.000200705 4 6 -0.000018930 0.000037257 0.000000151 5 6 -0.000058503 -0.000061959 -0.000127599 6 1 0.000006980 -0.000015437 -0.000007039 7 1 0.000040739 -0.000011835 0.000019795 8 1 -0.000013059 0.000009219 -0.000004542 9 1 -0.000024390 -0.000003410 -0.000021640 10 6 0.000272954 0.000188255 0.000369047 11 1 0.000015530 0.000019060 0.000033774 12 1 0.000033365 0.000020675 0.000037412 13 6 0.000538733 0.000118276 0.000402967 14 1 0.000049368 0.000016445 0.000041632 15 1 0.000056976 0.000003547 0.000042278 16 6 0.000353077 0.000067568 0.000246753 17 16 -0.001062179 0.000053907 -0.000776275 18 8 0.000088456 -0.000519492 -0.000149744 19 8 -0.000945643 0.000140052 -0.000436124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062179 RMS 0.000275987 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008066928 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.46171 # 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 3.107103 0.237019 -0.609776 2 6 0 2.327897 1.186789 -0.057526 3 6 0 0.723337 -0.576269 0.779432 4 6 0 1.622581 -1.549434 0.136028 5 6 0 2.742898 -1.170860 -0.509310 6 1 0 4.023753 0.480519 -1.143683 7 1 0 2.583614 2.244848 -0.126148 8 1 0 1.341131 -2.598904 0.220443 9 1 0 3.411756 -1.893878 -0.974641 10 6 0 -0.375825 -0.999729 1.428775 11 1 0 -0.651279 -2.040726 1.516827 12 1 0 -1.048227 -0.348037 1.967678 13 6 0 0.323270 1.846288 1.166447 14 1 0 -0.607263 1.682135 1.691158 15 1 0 0.566962 2.894797 1.067594 16 6 0 1.085929 0.860616 0.662928 17 16 0 -2.151313 -0.137209 -0.763330 18 8 0 -3.232613 -0.841452 -0.192826 19 8 0 -1.743973 1.213431 -0.795676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.876401 2.526556 0.000000 4 C 2.439559 2.832288 1.472976 0.000000 5 C 1.457691 2.436153 2.468405 1.347179 0.000000 6 H 1.088391 2.134123 3.963322 3.394701 2.184049 7 H 2.130566 1.090683 3.498487 3.922869 3.440820 8 H 3.442438 3.922046 2.187508 1.089828 2.129977 9 H 2.183269 3.392103 3.469937 2.133864 1.089339 10 C 4.220904 3.781543 1.345036 2.442744 3.675853 11 H 4.882213 4.665933 2.139616 2.705256 4.047510 12 H 4.924665 4.225559 2.145333 3.454202 4.602731 13 C 3.673478 2.439586 2.485682 3.779008 4.214966 14 H 4.602083 3.452307 2.775270 4.222993 4.919880 15 H 4.040998 2.698903 3.486515 4.661903 4.873488 16 C 2.468561 1.472389 1.486500 2.524670 2.871686 17 S 5.273951 4.723817 3.291883 4.128619 5.008618 18 O 6.444296 5.920418 4.082297 4.917550 5.992947 19 O 4.951857 4.138322 3.430978 4.453671 5.089093 6 7 8 9 10 6 H 0.000000 7 H 2.494441 0.000000 8 H 4.305827 5.012566 0.000000 9 H 2.457819 4.305208 2.492544 0.000000 10 C 5.307067 4.658685 2.639197 4.574023 0.000000 11 H 5.940616 5.615162 2.441694 4.768358 1.080418 12 H 6.007666 4.929242 3.718637 5.562222 1.080390 13 C 4.571171 2.634162 4.657326 5.302061 2.942339 14 H 5.561161 3.714962 4.928136 6.003904 2.704589 15 H 4.761080 2.431941 5.612285 5.932536 4.023261 16 C 3.469745 2.186733 3.497026 3.959589 2.486790 17 S 6.217531 5.338513 4.384622 5.837660 2.949851 18 O 7.436840 6.584694 4.917170 6.772480 3.288751 19 O 5.824512 4.498900 5.008419 6.022370 3.423170 11 12 13 14 15 11 H 0.000000 12 H 1.796116 0.000000 13 C 4.022610 2.708880 0.000000 14 H 3.727200 2.095831 1.080814 0.000000 15 H 5.103461 3.732956 1.080986 1.799496 0.000000 16 C 3.487810 2.778099 1.344146 2.144539 2.137984 17 S 3.327550 2.952906 3.712392 3.423246 4.464791 18 O 3.320310 3.111717 4.660029 4.100042 5.475855 19 O 4.138985 3.249365 2.919577 2.774192 3.411626 16 17 18 19 16 C 0.000000 17 S 3.675540 0.000000 18 O 4.720080 1.410902 0.000000 19 O 3.203178 1.411099 2.608068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148987 0.6075140 0.5445587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9408490479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118376606690E-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 0.000113625 -0.000095182 -0.000018502 2 6 0.000313684 -0.000055200 0.000135015 3 6 0.000191217 0.000088391 0.000186909 4 6 -0.000018456 0.000035053 0.000002467 5 6 -0.000053986 -0.000058138 -0.000113825 6 1 0.000006382 -0.000014553 -0.000006352 7 1 0.000037633 -0.000011354 0.000017674 8 1 -0.000012251 0.000008933 -0.000003934 9 1 -0.000022720 -0.000002991 -0.000019236 10 6 0.000253804 0.000175419 0.000341449 11 1 0.000014227 0.000017921 0.000030966 12 1 0.000031715 0.000018916 0.000035217 13 6 0.000502588 0.000107884 0.000371376 14 1 0.000046611 0.000015165 0.000038629 15 1 0.000052889 0.000003081 0.000038382 16 6 0.000328621 0.000062357 0.000228433 17 16 -0.000993244 0.000052156 -0.000727849 18 8 0.000101100 -0.000480744 -0.000143500 19 8 -0.000893441 0.000132887 -0.000393318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993244 RMS 0.000257764 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008690286 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.73097 # 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 3.110186 0.234500 -0.610397 2 6 0 2.335603 1.185658 -0.054091 3 6 0 0.727967 -0.574005 0.784205 4 6 0 1.622176 -1.548723 0.136051 5 6 0 2.741580 -1.172434 -0.512137 6 1 0 4.026350 0.476093 -1.146024 7 1 0 2.594808 2.242973 -0.120877 8 1 0 1.337548 -2.597449 0.219154 9 1 0 3.406503 -1.896553 -0.981338 10 6 0 -0.369465 -0.995379 1.437543 11 1 0 -0.647238 -2.035717 1.525876 12 1 0 -1.039557 -0.342000 1.977237 13 6 0 0.335790 1.849099 1.175845 14 1 0 -0.594037 1.686564 1.702298 15 1 0 0.582667 2.897017 1.079038 16 6 0 1.094147 0.862132 0.668591 17 16 0 -2.160215 -0.136423 -0.770449 18 8 0 -3.231588 -0.851236 -0.195022 19 8 0 -1.760746 1.216180 -0.802991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.876381 2.526589 0.000000 4 C 2.439517 2.832309 1.473020 0.000000 5 C 1.457734 2.436231 2.468454 1.347148 0.000000 6 H 1.088403 2.134110 3.963310 3.394651 2.184053 7 H 2.130542 1.090671 3.498519 3.922880 3.440877 8 H 3.442431 3.922075 2.187509 1.089836 2.129967 9 H 2.183297 3.392144 3.469990 2.133862 1.089321 10 C 4.220738 3.781439 1.344902 2.442683 3.675759 11 H 4.882190 4.665929 2.139594 2.705368 4.047573 12 H 4.924283 4.225131 2.145062 3.454123 4.602565 13 C 3.673536 2.439703 2.485683 3.779042 4.215066 14 H 4.601991 3.452332 2.775024 4.222773 4.919750 15 H 4.041231 2.699170 3.486551 4.662018 4.873724 16 C 2.468633 1.472465 1.486588 2.524805 2.871867 17 S 5.285861 4.740617 3.309082 4.137972 5.016736 18 O 6.447438 5.929790 4.088253 4.914786 5.990198 19 O 4.972602 4.164356 3.452195 4.468854 5.105000 6 7 8 9 10 6 H 0.000000 7 H 2.494415 0.000000 8 H 4.305813 5.012585 0.000000 9 H 2.457801 4.305220 2.492591 0.000000 10 C 5.306905 4.658595 2.639127 4.573951 0.000000 11 H 5.940595 5.615144 2.441811 4.768470 1.080400 12 H 6.007283 4.928770 3.718673 5.562126 1.080369 13 C 4.571264 2.634348 4.657313 5.302135 2.942266 14 H 5.561129 3.715143 4.927829 6.003744 2.704320 15 H 4.761379 2.432341 5.612344 5.932750 4.023161 16 C 3.469823 2.186770 3.497133 3.959748 2.486723 17 S 6.228147 5.356651 4.389796 5.842164 2.969819 18 O 7.439346 6.597463 4.908951 6.765739 3.298150 19 O 5.844303 4.526636 5.018762 6.035013 3.441897 11 12 13 14 15 11 H 0.000000 12 H 1.796196 0.000000 13 C 4.022520 2.708269 0.000000 14 H 3.726839 2.095030 1.080809 0.000000 15 H 5.103351 3.732238 1.080949 1.799523 0.000000 16 C 3.487820 2.777621 1.344067 2.144342 2.137951 17 S 3.342084 2.974545 3.736362 3.448285 4.488403 18 O 3.323153 3.127784 4.679452 4.122732 5.497378 19 O 4.151910 3.267676 2.951584 2.803381 3.443666 16 17 18 19 16 C 0.000000 17 S 3.695784 0.000000 18 O 4.732170 1.410643 0.000000 19 O 3.231303 1.410733 2.609063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059027 0.6042936 0.5424468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6049637725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608525774E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000104739 -0.000089731 -0.000016767 2 6 0.000290243 -0.000053454 0.000121676 3 6 0.000178475 0.000081066 0.000175182 4 6 -0.000017302 0.000032687 0.000005211 5 6 -0.000050016 -0.000054608 -0.000101744 6 1 0.000005728 -0.000013681 -0.000005823 7 1 0.000034711 -0.000010880 0.000015764 8 1 -0.000011395 0.000008591 -0.000003274 9 1 -0.000021218 -0.000002585 -0.000017123 10 6 0.000237583 0.000162639 0.000318219 11 1 0.000013236 0.000016766 0.000028683 12 1 0.000030255 0.000017215 0.000033282 13 6 0.000467666 0.000098022 0.000341279 14 1 0.000043831 0.000013930 0.000035623 15 1 0.000048962 0.000002666 0.000034740 16 6 0.000305623 0.000057104 0.000211483 17 16 -0.000930791 0.000051975 -0.000684688 18 8 0.000112901 -0.000443946 -0.000138419 19 8 -0.000843232 0.000126224 -0.000353303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930791 RMS 0.000240975 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009412815 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.00023 # 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 3.113238 0.231949 -0.611021 2 6 0 2.343238 1.184486 -0.050763 3 6 0 0.732614 -0.571773 0.789012 4 6 0 1.621779 -1.548028 0.136158 5 6 0 2.740276 -1.174023 -0.514856 6 1 0 4.028903 0.471637 -1.148376 7 1 0 2.605878 2.241048 -0.115824 8 1 0 1.333990 -2.595998 0.217997 9 1 0 3.401288 -1.899234 -0.987837 10 6 0 -0.363071 -0.991074 1.446347 11 1 0 -0.643182 -2.030748 1.534908 12 1 0 -1.030745 -0.336054 1.987013 13 6 0 0.348245 1.851857 1.185089 14 1 0 -0.580797 1.690948 1.713414 15 1 0 0.598224 2.899173 1.090140 16 6 0 1.102345 0.863599 0.674202 17 16 0 -2.169125 -0.135569 -0.777669 18 8 0 -3.230286 -0.861023 -0.197253 19 8 0 -1.777688 1.219029 -0.810026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.876357 2.526613 0.000000 4 C 2.439476 2.832326 1.473060 0.000000 5 C 1.457774 2.436305 2.468498 1.347121 0.000000 6 H 1.088414 2.134098 3.963294 3.394601 2.184057 7 H 2.130520 1.090659 3.498543 3.922887 3.440930 8 H 3.442423 3.922100 2.187509 1.089845 2.129959 9 H 2.183324 3.392183 3.470038 2.133861 1.089302 10 C 4.220577 3.781336 1.344778 2.442626 3.675670 11 H 4.882161 4.665917 2.139576 2.705470 4.047629 12 H 4.923921 4.224728 2.144809 3.454045 4.602405 13 C 3.673595 2.439818 2.485679 3.779069 4.215160 14 H 4.601909 3.452362 2.774793 4.222563 4.919631 15 H 4.041451 2.699423 3.486576 4.662118 4.873943 16 C 2.468698 1.472534 1.486666 2.524925 2.872034 17 S 5.297754 4.757348 3.326388 4.147418 5.024906 18 O 6.450277 5.938832 4.094015 4.911789 5.987190 19 O 4.993504 4.190430 3.473545 4.484222 5.121115 6 7 8 9 10 6 H 0.000000 7 H 2.494390 0.000000 8 H 4.305800 5.012599 0.000000 9 H 2.457784 4.305231 2.492636 0.000000 10 C 5.306745 4.658502 2.639061 4.573883 0.000000 11 H 5.940566 5.615118 2.441920 4.768572 1.080383 12 H 6.006918 4.928326 3.718701 5.562030 1.080352 13 C 4.571357 2.634530 4.657293 5.302203 2.942190 14 H 5.561105 3.715321 4.927533 6.003596 2.704066 15 H 4.761664 2.432725 5.612387 5.932948 4.023058 16 C 3.469895 2.186805 3.497226 3.959893 2.486657 17 S 6.238724 5.374663 4.395097 5.846725 2.989978 18 O 7.441534 6.609862 4.900529 6.758748 3.307454 19 O 5.864262 4.554348 5.029294 6.047890 3.460768 11 12 13 14 15 11 H 0.000000 12 H 1.796272 0.000000 13 C 4.022428 2.707702 0.000000 14 H 3.726497 2.094288 1.080804 0.000000 15 H 5.103238 3.731570 1.080914 1.799547 0.000000 16 C 3.487825 2.777176 1.343996 2.144163 2.137921 17 S 3.356818 2.996594 3.760244 3.473391 4.511828 18 O 3.325920 3.143977 4.698560 4.145237 5.518508 19 O 4.164958 3.286280 2.983378 2.832491 3.475409 16 17 18 19 16 C 0.000000 17 S 3.716017 0.000000 18 O 4.743990 1.410400 0.000000 19 O 3.259425 1.410392 2.610009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970014 0.6011057 0.5403413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2727587702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757765109E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000095995 -0.000084424 -0.000015685 2 6 0.000268186 -0.000051810 0.000109503 3 6 0.000167113 0.000073683 0.000165232 4 6 -0.000015631 0.000030196 0.000008201 5 6 -0.000046502 -0.000051365 -0.000091122 6 1 0.000005047 -0.000012827 -0.000005408 7 1 0.000031970 -0.000010415 0.000014043 8 1 -0.000010516 0.000008202 -0.000002597 9 1 -0.000019869 -0.000002192 -0.000015265 10 6 0.000224022 0.000149995 0.000298819 11 1 0.000012518 0.000015595 0.000026857 12 1 0.000028990 0.000015573 0.000031600 13 6 0.000433886 0.000088752 0.000312460 14 1 0.000041040 0.000012752 0.000032646 15 1 0.000045179 0.000002314 0.000031307 16 6 0.000283997 0.000051830 0.000195670 17 16 -0.000874264 0.000053045 -0.000646029 18 8 0.000123946 -0.000409012 -0.000134483 19 8 -0.000795107 0.000120109 -0.000315748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874264 RMS 0.000225506 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010247574 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.26949 # 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 3.116243 0.229370 -0.611661 2 6 0 2.350787 1.183271 -0.047543 3 6 0 0.737295 -0.569590 0.793879 4 6 0 1.621407 -1.547358 0.136364 5 6 0 2.738982 -1.175625 -0.517474 6 1 0 4.031390 0.467160 -1.150761 7 1 0 2.616804 2.239074 -0.110985 8 1 0 1.330485 -2.594565 0.216997 9 1 0 3.396106 -1.901915 -0.994163 10 6 0 -0.356601 -0.986840 1.455252 11 1 0 -0.639043 -2.025850 1.544019 12 1 0 -1.021755 -0.330225 1.997059 13 6 0 0.360594 1.854549 1.194138 14 1 0 -0.567603 1.695269 1.724428 15 1 0 0.613577 2.901258 1.100850 16 6 0 1.110509 0.865005 0.679757 17 16 0 -2.178056 -0.134626 -0.785012 18 8 0 -3.228693 -0.870802 -0.199532 19 8 0 -1.794777 1.221987 -0.816753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.876330 2.526631 0.000000 4 C 2.439434 2.832340 1.473095 0.000000 5 C 1.457810 2.436375 2.468538 1.347095 0.000000 6 H 1.088424 2.134088 3.963273 3.394553 2.184059 7 H 2.130499 1.090647 3.498560 3.922890 3.440979 8 H 3.442414 3.922121 2.187508 1.089852 2.129953 9 H 2.183348 3.392219 3.470081 2.133860 1.089284 10 C 4.220419 3.781233 1.344664 2.442572 3.675585 11 H 4.882126 4.665899 2.139559 2.705565 4.047678 12 H 4.923575 4.224347 2.144573 3.453969 4.602252 13 C 3.673651 2.439929 2.485671 3.779088 4.215246 14 H 4.601835 3.452394 2.774575 4.222362 4.919519 15 H 4.041660 2.699664 3.486592 4.662203 4.874146 16 C 2.468757 1.472599 1.486733 2.525032 2.872187 17 S 5.309628 4.774005 3.343854 4.157002 5.033142 18 O 6.452786 5.947513 4.099592 4.908566 5.983908 19 O 5.014525 4.216501 3.495035 4.499779 5.137420 6 7 8 9 10 6 H 0.000000 7 H 2.494367 0.000000 8 H 4.305787 5.012609 0.000000 9 H 2.457768 4.305242 2.492681 0.000000 10 C 5.306588 4.658407 2.638999 4.573817 0.000000 11 H 5.940529 5.615083 2.442021 4.768664 1.080368 12 H 6.006568 4.927906 3.718721 5.561934 1.080337 13 C 4.571448 2.634708 4.657264 5.302265 2.942115 14 H 5.561088 3.715496 4.927246 6.003454 2.703828 15 H 4.761935 2.433094 5.612417 5.933129 4.022954 16 C 3.469960 2.186838 3.497307 3.960026 2.486591 17 S 6.249251 5.392536 4.400589 5.851353 3.010440 18 O 7.443372 6.621858 4.891928 6.751488 3.316729 19 O 5.884347 4.581988 5.040036 6.060982 3.479838 11 12 13 14 15 11 H 0.000000 12 H 1.796346 0.000000 13 C 4.022337 2.707178 0.000000 14 H 3.726175 2.093611 1.080800 0.000000 15 H 5.103122 3.730950 1.080880 1.799568 0.000000 16 C 3.487826 2.776762 1.343934 2.144000 2.137893 17 S 3.371895 3.019141 3.783992 3.498480 4.535006 18 O 3.328723 3.160350 4.717291 4.167462 5.539176 19 O 4.178207 3.305218 3.014870 2.861389 3.506753 16 17 18 19 16 C 0.000000 17 S 3.736237 0.000000 18 O 4.755507 1.410170 0.000000 19 O 3.287501 1.410074 2.610908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881769 0.5979506 0.5382443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9441682035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830369678E-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 0.000087542 -0.000079319 -0.000015048 2 6 0.000247494 -0.000050263 0.000098413 3 6 0.000156953 0.000066285 0.000156808 4 6 -0.000013596 0.000027609 0.000011283 5 6 -0.000043360 -0.000048405 -0.000081758 6 1 0.000004370 -0.000012000 -0.000005071 7 1 0.000029406 -0.000009961 0.000012498 8 1 -0.000009635 0.000007774 -0.000001926 9 1 -0.000018656 -0.000001815 -0.000013625 10 6 0.000212884 0.000137578 0.000282755 11 1 0.000012041 0.000014413 0.000025425 12 1 0.000027914 0.000013990 0.000030153 13 6 0.000401238 0.000080112 0.000284795 14 1 0.000038250 0.000011640 0.000029731 15 1 0.000041539 0.000002029 0.000028059 16 6 0.000263687 0.000046569 0.000180847 17 16 -0.000823180 0.000055108 -0.000611197 18 8 0.000134308 -0.000375901 -0.000131662 19 8 -0.000749200 0.000114557 -0.000280481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823180 RMS 0.000211272 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011202917 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.53875 # 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 3.119190 0.226767 -0.612326 2 6 0 2.358236 1.182012 -0.044433 3 6 0 0.742023 -0.567471 0.798831 4 6 0 1.621074 -1.546725 0.136685 5 6 0 2.737699 -1.177244 -0.520000 6 1 0 4.033793 0.462672 -1.153194 7 1 0 2.627567 2.237052 -0.106358 8 1 0 1.327062 -2.593163 0.216178 9 1 0 3.390954 -1.904594 -1.000335 10 6 0 -0.350008 -0.982706 1.464324 11 1 0 -0.634752 -2.021055 1.553305 12 1 0 -1.012547 -0.324545 2.007432 13 6 0 0.372791 1.857164 1.202946 14 1 0 -0.554520 1.699509 1.735258 15 1 0 0.628665 2.903265 1.111112 16 6 0 1.118623 0.866342 0.685247 17 16 0 -2.187018 -0.133573 -0.792496 18 8 0 -3.226796 -0.880565 -0.201877 19 8 0 -1.811992 1.225061 -0.823141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.876299 2.526644 0.000000 4 C 2.439393 2.832351 1.473127 0.000000 5 C 1.457843 2.436441 2.468574 1.347071 0.000000 6 H 1.088434 2.134078 3.963248 3.394506 2.184060 7 H 2.130480 1.090635 3.498570 3.922890 3.441024 8 H 3.442404 3.922140 2.187506 1.089860 2.129948 9 H 2.183370 3.392254 3.470119 2.133860 1.089266 10 C 4.220265 3.781129 1.344557 2.442521 3.675503 11 H 4.882083 4.665874 2.139544 2.705652 4.047720 12 H 4.923244 4.223984 2.144353 3.453894 4.602104 13 C 3.673705 2.440036 2.485659 3.779098 4.215325 14 H 4.601767 3.452427 2.774369 4.222165 4.919410 15 H 4.041855 2.699891 3.486600 4.662274 4.874331 16 C 2.468809 1.472658 1.486792 2.525127 2.872328 17 S 5.321480 4.790584 3.361528 4.166766 5.041462 18 O 6.454935 5.955803 4.104993 4.905124 5.980336 19 O 5.035632 4.242528 3.516669 4.515530 5.153897 6 7 8 9 10 6 H 0.000000 7 H 2.494346 0.000000 8 H 4.305775 5.012616 0.000000 9 H 2.457754 4.305251 2.492725 0.000000 10 C 5.306433 4.658308 2.638940 4.573753 0.000000 11 H 5.940483 5.615040 2.442116 4.768747 1.080354 12 H 6.006231 4.927506 3.718736 5.561838 1.080325 13 C 4.571535 2.634882 4.657226 5.302318 2.942044 14 H 5.561073 3.715666 4.926966 6.003315 2.703610 15 H 4.762191 2.433450 5.612432 5.933292 4.022851 16 C 3.470018 2.186869 3.497377 3.960146 2.486527 17 S 6.259720 5.410256 4.406333 5.856064 3.031315 18 O 7.444826 6.633417 4.883174 6.743944 3.326044 19 O 5.904521 4.609510 5.051008 6.074272 3.499161 11 12 13 14 15 11 H 0.000000 12 H 1.796416 0.000000 13 C 4.022248 2.706699 0.000000 14 H 3.725875 2.093003 1.080795 0.000000 15 H 5.103008 3.730379 1.080848 1.799587 0.000000 16 C 3.487823 2.776378 1.343877 2.143851 2.137867 17 S 3.387462 3.042277 3.807551 3.523461 4.557870 18 O 3.331677 3.176965 4.735580 4.189312 5.559307 19 O 4.191737 3.324535 3.045958 2.889938 3.537585 16 17 18 19 16 C 0.000000 17 S 3.756437 0.000000 18 O 4.766691 1.409952 0.000000 19 O 3.315482 1.409777 2.611762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794135 0.5948287 0.5361573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191418856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122832127508E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=9.48D-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 0.000079505 -0.000074457 -0.000014679 2 6 0.000228157 -0.000048815 0.000088323 3 6 0.000147833 0.000058925 0.000149707 4 6 -0.000011312 0.000024959 0.000014324 5 6 -0.000040526 -0.000045735 -0.000073469 6 1 0.000003719 -0.000011207 -0.000004779 7 1 0.000027015 -0.000009519 0.000011114 8 1 -0.000008771 0.000007319 -0.000001281 9 1 -0.000017563 -0.000001455 -0.000012175 10 6 0.000203943 0.000125477 0.000269563 11 1 0.000011774 0.000013228 0.000024336 12 1 0.000027017 0.000012472 0.000028911 13 6 0.000369772 0.000072128 0.000258266 14 1 0.000035485 0.000010602 0.000026911 15 1 0.000038045 0.000001813 0.000024983 16 6 0.000244636 0.000041356 0.000166890 17 16 -0.000777099 0.000057929 -0.000579598 18 8 0.000144050 -0.000344575 -0.000129906 19 8 -0.000705681 0.000109556 -0.000247440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777099 RMS 0.000198213 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012292275 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80801 # 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 3.122067 0.224142 -0.613024 2 6 0 2.365570 1.180707 -0.041435 3 6 0 0.746813 -0.565436 0.803890 4 6 0 1.620796 -1.546139 0.137131 5 6 0 2.736425 -1.178880 -0.522440 6 1 0 4.036098 0.458182 -1.155683 7 1 0 2.638146 2.234983 -0.101940 8 1 0 1.323746 -2.591807 0.215557 9 1 0 3.385829 -1.907266 -1.006373 10 6 0 -0.343247 -0.978700 1.473627 11 1 0 -0.630237 -2.016395 1.562857 12 1 0 -1.003081 -0.319042 2.018192 13 6 0 0.384788 1.859693 1.211464 14 1 0 -0.541614 1.703653 1.745822 15 1 0 0.643422 2.905189 1.120864 16 6 0 1.126669 0.867599 0.690663 17 16 0 -2.196021 -0.132387 -0.800138 18 8 0 -3.224580 -0.890301 -0.204306 19 8 0 -1.829314 1.228264 -0.829158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.876266 2.526650 0.000000 4 C 2.439353 2.832360 1.473157 0.000000 5 C 1.457873 2.436503 2.468607 1.347050 0.000000 6 H 1.088442 2.134070 3.963220 3.394460 2.184060 7 H 2.130462 1.090622 3.498573 3.922886 3.441066 8 H 3.442394 3.922156 2.187503 1.089868 2.129945 9 H 2.183390 3.392287 3.470153 2.133860 1.089249 10 C 4.220112 3.781024 1.344458 2.442473 3.675424 11 H 4.882033 4.665841 2.139529 2.705731 4.047754 12 H 4.922925 4.223638 2.144148 3.453822 4.601960 13 C 3.673755 2.440139 2.485644 3.779100 4.215394 14 H 4.601702 3.452460 2.774174 4.221972 4.919303 15 H 4.042037 2.700106 3.486603 4.662329 4.874498 16 C 2.468856 1.472712 1.486842 2.525211 2.872457 17 S 5.333309 4.807074 3.379454 4.176752 5.049881 18 O 6.456699 5.963672 4.110227 4.901466 5.976460 19 O 5.056793 4.268469 3.538451 4.531477 5.170532 6 7 8 9 10 6 H 0.000000 7 H 2.494326 0.000000 8 H 4.305762 5.012620 0.000000 9 H 2.457741 4.305259 2.492769 0.000000 10 C 5.306276 4.658205 2.638887 4.573691 0.000000 11 H 5.940427 5.614988 2.442205 4.768819 1.080341 12 H 6.005904 4.927123 3.718747 5.561743 1.080315 13 C 4.571617 2.635052 4.657180 5.302360 2.941978 14 H 5.561058 3.715832 4.926688 6.003176 2.703415 15 H 4.762432 2.433794 5.612432 5.933436 4.022754 16 C 3.470071 2.186898 3.497436 3.960254 2.486465 17 S 6.270127 5.427808 4.412386 5.860869 3.052708 18 O 7.445870 6.644505 4.874288 6.736100 3.335469 19 O 5.924754 4.636867 5.062229 6.087748 3.518793 11 12 13 14 15 11 H 0.000000 12 H 1.796483 0.000000 13 C 4.022165 2.706266 0.000000 14 H 3.725599 2.092470 1.080790 0.000000 15 H 5.102897 3.729858 1.080816 1.799603 0.000000 16 C 3.487817 2.776020 1.343827 2.143715 2.137843 17 S 3.403662 3.066093 3.830861 3.548241 4.580344 18 O 3.334902 3.193884 4.753357 4.210689 5.578823 19 O 4.205632 3.344282 3.076539 2.917994 3.567785 16 17 18 19 16 C 0.000000 17 S 3.776603 0.000000 18 O 4.777505 1.409746 0.000000 19 O 3.343318 1.409499 2.612570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706982 0.5917407 0.5340823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976606854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768662796E-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=5.51D-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 0.000071977 -0.000069890 -0.000014457 2 6 0.000210151 -0.000047456 0.000079172 3 6 0.000139624 0.000051656 0.000143725 4 6 -0.000008898 0.000022288 0.000017262 5 6 -0.000037949 -0.000043339 -0.000066118 6 1 0.000003109 -0.000010455 -0.000004525 7 1 0.000024793 -0.000009086 0.000009877 8 1 -0.000007937 0.000006848 -0.000000673 9 1 -0.000016577 -0.000001119 -0.000010895 10 6 0.000196956 0.000113795 0.000258805 11 1 0.000011685 0.000012048 0.000023523 12 1 0.000026297 0.000011018 0.000027853 13 6 0.000339562 0.000064815 0.000232908 14 1 0.000032763 0.000009641 0.000024205 15 1 0.000034705 0.000001663 0.000022075 16 6 0.000226828 0.000036216 0.000153753 17 16 -0.000735593 0.000061317 -0.000550700 18 8 0.000153214 -0.000315018 -0.000129145 19 8 -0.000664710 0.000105058 -0.000216645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735593 RMS 0.000186277 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013516921 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.07726 # 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 3.124866 0.221498 -0.613757 2 6 0 2.372775 1.179354 -0.038550 3 6 0 0.751677 -0.563500 0.809075 4 6 0 1.620584 -1.545611 0.137713 5 6 0 2.735163 -1.180535 -0.524798 6 1 0 4.038296 0.453699 -1.158231 7 1 0 2.648522 2.232867 -0.097729 8 1 0 1.320559 -2.590512 0.215148 9 1 0 3.380733 -1.909929 -1.012290 10 6 0 -0.336274 -0.974850 1.483220 11 1 0 -0.625429 -2.011905 1.572764 12 1 0 -0.993314 -0.313749 2.029394 13 6 0 0.396532 1.862124 1.219640 14 1 0 -0.528952 1.707685 1.756038 15 1 0 0.657776 2.907026 1.130039 16 6 0 1.134627 0.868768 0.695993 17 16 0 -2.205073 -0.131047 -0.807947 18 8 0 -3.222033 -0.899999 -0.206837 19 8 0 -1.846722 1.231604 -0.834778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.876230 2.526652 0.000000 4 C 2.439313 2.832366 1.473183 0.000000 5 C 1.457901 2.436562 2.468637 1.347030 0.000000 6 H 1.088450 2.134062 3.963188 3.394414 2.184059 7 H 2.130445 1.090610 3.498569 3.922880 3.441106 8 H 3.442383 3.922169 2.187499 1.089875 2.129944 9 H 2.183409 3.392317 3.470184 2.133860 1.089231 10 C 4.219959 3.780917 1.344366 2.442427 3.675347 11 H 4.881974 4.665800 2.139513 2.705803 4.047780 12 H 4.922616 4.223305 2.143956 3.453752 4.601821 13 C 3.673800 2.440237 2.485628 3.779091 4.215452 14 H 4.601637 3.452492 2.773991 4.221778 4.919194 15 H 4.042205 2.700310 3.486601 4.662369 4.874646 16 C 2.468897 1.472762 1.486886 2.525283 2.872575 17 S 5.345114 4.823465 3.397667 4.186993 5.058412 18 O 6.458054 5.971090 4.115298 4.897598 5.972268 19 O 5.077977 4.294283 3.560383 4.547623 5.187309 6 7 8 9 10 6 H 0.000000 7 H 2.494308 0.000000 8 H 4.305750 5.012620 0.000000 9 H 2.457728 4.305266 2.492812 0.000000 10 C 5.306118 4.658097 2.638838 4.573629 0.000000 11 H 5.940359 5.614926 2.442289 4.768882 1.080329 12 H 6.005584 4.926752 3.718756 5.561647 1.080306 13 C 4.571693 2.635217 4.657123 5.302391 2.941922 14 H 5.561043 3.715994 4.926411 6.003033 2.703248 15 H 4.762657 2.434127 5.612417 5.933559 4.022666 16 C 3.470118 2.186925 3.497484 3.960350 2.486404 17 S 6.280468 5.445171 4.418798 5.865782 3.074713 18 O 7.446478 6.655086 4.865290 6.727944 3.345071 19 O 5.945014 4.664010 5.073715 6.101395 3.538786 11 12 13 14 15 11 H 0.000000 12 H 1.796548 0.000000 13 C 4.022090 2.705883 0.000000 14 H 3.725352 2.092021 1.080785 0.000000 15 H 5.102794 3.729388 1.080785 1.799616 0.000000 16 C 3.487808 2.775688 1.343781 2.143589 2.137821 17 S 3.420627 3.090671 3.853854 3.572721 4.602345 18 O 3.338513 3.211169 4.770554 4.231499 5.597642 19 O 4.219973 3.364507 3.106506 2.945420 3.597229 16 17 18 19 16 C 0.000000 17 S 3.796717 0.000000 18 O 4.787915 1.409549 0.000000 19 O 3.370957 1.409239 2.613336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620209 0.5886880 0.5320212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797502547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645469844E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.44D-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 0.000065015 -0.000065644 -0.000014302 2 6 0.000193463 -0.000046182 0.000070908 3 6 0.000132159 0.000044540 0.000138716 4 6 -0.000006441 0.000019626 0.000020012 5 6 -0.000035594 -0.000041222 -0.000059575 6 1 0.000002552 -0.000009747 -0.000004290 7 1 0.000022741 -0.000008666 0.000008773 8 1 -0.000007141 0.000006368 -0.000000115 9 1 -0.000015684 -0.000000809 -0.000009754 10 6 0.000191691 0.000102633 0.000250040 11 1 0.000011746 0.000010888 0.000022942 12 1 0.000025739 0.000009636 0.000026941 13 6 0.000310716 0.000058160 0.000208788 14 1 0.000030109 0.000008758 0.000021642 15 1 0.000031528 0.000001571 0.000019334 16 6 0.000210222 0.000031209 0.000141393 17 16 -0.000698224 0.000065092 -0.000524034 18 8 0.000161831 -0.000287206 -0.000129279 19 8 -0.000626428 0.000100994 -0.000188139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698224 RMS 0.000175415 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014882950 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.34651 # 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 3.127580 0.218836 -0.614527 2 6 0 2.379836 1.177951 -0.035781 3 6 0 0.756624 -0.561681 0.814402 4 6 0 1.620450 -1.545153 0.138438 5 6 0 2.733915 -1.182211 -0.527077 6 1 0 4.040381 0.449231 -1.160835 7 1 0 2.658673 2.230707 -0.093724 8 1 0 1.317521 -2.589290 0.214960 9 1 0 3.375667 -1.912579 -1.018097 10 6 0 -0.329049 -0.971186 1.493155 11 1 0 -0.620262 -2.007618 1.583104 12 1 0 -0.983207 -0.308697 2.041090 13 6 0 0.407973 1.864450 1.227424 14 1 0 -0.516601 1.711590 1.765830 15 1 0 0.671658 2.908771 1.138572 16 6 0 1.142478 0.869838 0.701222 17 16 0 -2.214176 -0.129534 -0.815927 18 8 0 -3.219142 -0.909648 -0.209489 19 8 0 -1.864194 1.235092 -0.839975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.876191 2.526648 0.000000 4 C 2.439273 2.832369 1.473207 0.000000 5 C 1.457928 2.436618 2.468664 1.347012 0.000000 6 H 1.088458 2.134054 3.963151 3.394370 2.184057 7 H 2.130430 1.090597 3.498559 3.922872 3.441142 8 H 3.442373 3.922179 2.187495 1.089882 2.129944 9 H 2.183426 3.392345 3.470211 2.133861 1.089213 10 C 4.219806 3.780806 1.344279 2.442385 3.675271 11 H 4.881905 4.665750 2.139498 2.705868 4.047797 12 H 4.922313 4.222982 2.143777 3.453685 4.601685 13 C 3.673838 2.440330 2.485610 3.779072 4.215497 14 H 4.601572 3.452523 2.773820 4.221584 4.919081 15 H 4.042358 2.700503 3.486595 4.662394 4.874774 16 C 2.468933 1.472808 1.486923 2.525345 2.872681 17 S 5.356890 4.839741 3.416193 4.197517 5.067067 18 O 6.458979 5.978027 4.120213 4.893524 5.967750 19 O 5.099157 4.319929 3.582463 4.563967 5.204216 6 7 8 9 10 6 H 0.000000 7 H 2.494293 0.000000 8 H 4.305739 5.012618 0.000000 9 H 2.457716 4.305272 2.492856 0.000000 10 C 5.305956 4.657981 2.638795 4.573569 0.000000 11 H 5.940278 5.614851 2.442369 4.768934 1.080318 12 H 6.005266 4.926388 3.718765 5.561551 1.080300 13 C 4.571762 2.635379 4.657055 5.302407 2.941878 14 H 5.561025 3.716152 4.926132 6.002883 2.703112 15 H 4.762867 2.434451 5.612386 5.933659 4.022587 16 C 3.470160 2.186950 3.497522 3.960434 2.486346 17 S 6.290740 5.462322 4.425609 5.870815 3.097409 18 O 7.446629 6.665129 4.856199 6.719466 3.354911 19 O 5.965277 4.690892 5.085479 6.115203 3.559189 11 12 13 14 15 11 H 0.000000 12 H 1.796611 0.000000 13 C 4.022025 2.705551 0.000000 14 H 3.725136 2.091662 1.080779 0.000000 15 H 5.102700 3.728970 1.080755 1.799626 0.000000 16 C 3.487796 2.775379 1.343740 2.143473 2.137801 17 S 3.438475 3.116076 3.876457 3.596799 4.623786 18 O 3.342620 3.228878 4.787098 4.251647 5.615685 19 O 4.234837 3.385256 3.135758 2.972083 3.625796 16 17 18 19 16 C 0.000000 17 S 3.816753 0.000000 18 O 4.797884 1.409363 0.000000 19 O 3.398348 1.408995 2.614059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533760 0.5856724 0.5299762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654933524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125467890893E-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 0.000058664 -0.000061746 -0.000014140 2 6 0.000178042 -0.000044978 0.000063442 3 6 0.000125321 0.000037641 0.000134528 4 6 -0.000004017 0.000017010 0.000022550 5 6 -0.000033436 -0.000039363 -0.000053732 6 1 0.000002054 -0.000009090 -0.000004069 7 1 0.000020847 -0.000008254 0.000007790 8 1 -0.000006396 0.000005889 0.000000391 9 1 -0.000014877 -0.000000526 -0.000008744 10 6 0.000187881 0.000092086 0.000242816 11 1 0.000011923 0.000009767 0.000022535 12 1 0.000025323 0.000008332 0.000026148 13 6 0.000283343 0.000052143 0.000185972 14 1 0.000027546 0.000007955 0.000019240 15 1 0.000028527 0.000001519 0.000016767 16 6 0.000194788 0.000026368 0.000129825 17 16 -0.000664456 0.000069073 -0.000499129 18 8 0.000169881 -0.000261131 -0.000130214 19 8 -0.000590959 0.000097306 -0.000161977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664456 RMS 0.000165562 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016386979 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61576 # 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 3.130203 0.216160 -0.615332 2 6 0 2.386739 1.176498 -0.033129 3 6 0 0.761662 -0.559994 0.819880 4 6 0 1.620403 -1.544774 0.139309 5 6 0 2.732682 -1.183910 -0.529278 6 1 0 4.042348 0.444785 -1.163488 7 1 0 2.668580 2.228502 -0.089923 8 1 0 1.314649 -2.588155 0.214996 9 1 0 3.370635 -1.915215 -1.023802 10 6 0 -0.321538 -0.967730 1.503472 11 1 0 -0.614681 -2.003562 1.593940 12 1 0 -0.972728 -0.303912 2.053319 13 6 0 0.419061 1.866662 1.234767 14 1 0 -0.504622 1.715358 1.775126 15 1 0 0.685001 2.910422 1.146404 16 6 0 1.150199 0.870804 0.706335 17 16 0 -2.223329 -0.127830 -0.824073 18 8 0 -3.215898 -0.919234 -0.212282 19 8 0 -1.881713 1.238734 -0.844731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.876149 2.526639 0.000000 4 C 2.439235 2.832371 1.473229 0.000000 5 C 1.457952 2.436671 2.468687 1.346995 0.000000 6 H 1.088464 2.134047 3.963109 3.394325 2.184055 7 H 2.130416 1.090584 3.498541 3.922861 3.441177 8 H 3.442363 3.922188 2.187491 1.089889 2.129946 9 H 2.183441 3.392370 3.470235 2.133862 1.089195 10 C 4.219649 3.780690 1.344198 2.442346 3.675196 11 H 4.881823 4.665689 2.139480 2.705927 4.047805 12 H 4.922014 4.222665 2.143609 3.453622 4.601551 13 C 3.673869 2.440419 2.485592 3.779041 4.215529 14 H 4.601504 3.452553 2.773661 4.221385 4.918960 15 H 4.042496 2.700686 3.486586 4.662402 4.874881 16 C 2.468963 1.472850 1.486955 2.525396 2.872775 17 S 5.368631 4.855882 3.435043 4.208338 5.075850 18 O 6.459456 5.984457 4.124973 4.889246 5.962898 19 O 5.120311 4.345371 3.604690 4.580510 5.221241 6 7 8 9 10 6 H 0.000000 7 H 2.494280 0.000000 8 H 4.305728 5.012614 0.000000 9 H 2.457705 4.305277 2.492900 0.000000 10 C 5.305787 4.657855 2.638759 4.573509 0.000000 11 H 5.940180 5.614763 2.442447 4.768975 1.080307 12 H 6.004947 4.926026 3.718775 5.561455 1.080294 13 C 4.571824 2.635539 4.656974 5.302407 2.941848 14 H 5.561003 3.716306 4.925847 6.002723 2.703013 15 H 4.763061 2.434769 5.612337 5.933734 4.022522 16 C 3.470196 2.186973 3.497549 3.960507 2.486291 17 S 6.300936 5.479238 4.432849 5.875974 3.120850 18 O 7.446307 6.674601 4.847032 6.710661 3.365039 19 O 5.985521 4.717472 5.097532 6.129162 3.580041 11 12 13 14 15 11 H 0.000000 12 H 1.796674 0.000000 13 C 4.021972 2.705272 0.000000 14 H 3.724957 2.091403 1.080773 0.000000 15 H 5.102617 3.728606 1.080725 1.799632 0.000000 16 C 3.487781 2.775093 1.343703 2.143366 2.137783 17 S 3.457297 3.142354 3.898595 3.620376 4.644581 18 O 3.347318 3.247057 4.802926 4.271051 5.632877 19 O 4.250290 3.406568 3.164201 2.997865 3.653379 16 17 18 19 16 C 0.000000 17 S 3.836679 0.000000 18 O 4.807379 1.409185 0.000000 19 O 3.425444 1.408767 2.614740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447617 0.5826963 0.5279496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550278973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241043076E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000052918 -0.000058210 -0.000013956 2 6 0.000163869 -0.000043836 0.000056750 3 6 0.000118969 0.000031026 0.000131012 4 6 -0.000001693 0.000014473 0.000024858 5 6 -0.000031466 -0.000037751 -0.000048501 6 1 0.000001620 -0.000008484 -0.000003857 7 1 0.000019114 -0.000007854 0.000006920 8 1 -0.000005704 0.000005418 0.000000845 9 1 -0.000014142 -0.000000277 -0.000007844 10 6 0.000185222 0.000082259 0.000236707 11 1 0.000012193 0.000008699 0.000022250 12 1 0.000025029 0.000007106 0.000025409 13 6 0.000257548 0.000046723 0.000164547 14 1 0.000025098 0.000007223 0.000017005 15 1 0.000025706 0.000001497 0.000014373 16 6 0.000180459 0.000021754 0.000119022 17 16 -0.000633781 0.000073158 -0.000475507 18 8 0.000177394 -0.000236737 -0.000131849 19 8 -0.000558353 0.000093813 -0.000138185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633781 RMS 0.000156643 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018033436 at pt 191 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.88500 # 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 3.132732 0.213470 -0.616168 2 6 0 2.393471 1.174994 -0.030596 3 6 0 0.766795 -0.558451 0.825515 4 6 0 1.620451 -1.544483 0.140329 5 6 0 2.731468 -1.185634 -0.531401 6 1 0 4.044199 0.440367 -1.166180 7 1 0 2.678225 2.226257 -0.086323 8 1 0 1.311953 -2.587118 0.215260 9 1 0 3.365642 -1.917836 -1.029407 10 6 0 -0.313716 -0.964504 1.514196 11 1 0 -0.608642 -1.999762 1.605318 12 1 0 -0.961855 -0.299416 2.066103 13 6 0 0.429750 1.868755 1.241628 14 1 0 -0.493073 1.718977 1.783866 15 1 0 0.697745 2.911978 1.153483 16 6 0 1.157771 0.871657 0.711318 17 16 0 -2.232525 -0.125924 -0.832371 18 8 0 -3.212293 -0.928744 -0.215233 19 8 0 -1.899263 1.242537 -0.849036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.876103 2.526624 0.000000 4 C 2.439197 2.832371 1.473250 0.000000 5 C 1.457974 2.436721 2.468708 1.346980 0.000000 6 H 1.088470 2.134041 3.963062 3.394282 2.184052 7 H 2.130404 1.090571 3.498515 3.922847 3.441210 8 H 3.442354 3.922194 2.187486 1.089896 2.129949 9 H 2.183455 3.392394 3.470255 2.133863 1.089177 10 C 4.219488 3.780568 1.344123 2.442312 3.675121 11 H 4.881728 4.665615 2.139461 2.705979 4.047803 12 H 4.921715 4.222350 2.143453 3.453563 4.601418 13 C 3.673893 2.440503 2.485574 3.778997 4.215546 14 H 4.601432 3.452582 2.773514 4.221180 4.918830 15 H 4.042620 2.700860 3.486576 4.662393 4.874965 16 C 2.468988 1.472889 1.486982 2.525437 2.872859 17 S 5.380326 4.871865 3.454212 4.219464 5.084761 18 O 6.459470 5.990359 4.129578 4.884770 5.957705 19 O 5.141418 4.370580 3.627057 4.597250 5.238375 6 7 8 9 10 6 H 0.000000 7 H 2.494269 0.000000 8 H 4.305718 5.012606 0.000000 9 H 2.457695 4.305282 2.492945 0.000000 10 C 5.305611 4.657717 2.638733 4.573449 0.000000 11 H 5.940063 5.614657 2.442526 4.769006 1.080297 12 H 6.004624 4.925662 3.718790 5.561358 1.080290 13 C 4.571878 2.635698 4.656878 5.302389 2.941835 14 H 5.560976 3.716460 4.925555 6.002549 2.702954 15 H 4.763240 2.435084 5.612269 5.933783 4.022472 16 C 3.470227 2.186996 3.497566 3.960567 2.486238 17 S 6.311052 5.495889 4.440532 5.881262 3.145063 18 O 7.445498 6.683476 4.837802 6.701524 3.375493 19 O 6.005730 4.743715 5.109882 6.143266 3.601369 11 12 13 14 15 11 H 0.000000 12 H 1.796735 0.000000 13 C 4.021933 2.705049 0.000000 14 H 3.724815 2.091249 1.080767 0.000000 15 H 5.102547 3.728297 1.080697 1.799634 0.000000 16 C 3.487764 2.774828 1.343669 2.143267 2.137766 17 S 3.477152 3.169519 3.920194 3.643356 4.664648 18 O 3.352683 3.265734 4.817979 4.289636 5.649153 19 O 4.266387 3.428467 3.191759 3.022670 3.679886 16 17 18 19 16 C 0.000000 17 S 3.856455 0.000000 18 O 4.816369 1.409016 0.000000 19 O 3.452204 1.408555 2.615382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361816 0.5797627 0.5259440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485500570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126969708054E-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 0.000047765 -0.000055042 -0.000013721 2 6 0.000150887 -0.000042745 0.000050763 3 6 0.000112972 0.000024778 0.000128009 4 6 0.000000479 0.000012045 0.000026911 5 6 -0.000029664 -0.000036366 -0.000043779 6 1 0.000001247 -0.000007932 -0.000003654 7 1 0.000017531 -0.000007466 0.000006149 8 1 -0.000005070 0.000004960 0.000001246 9 1 -0.000013470 -0.000000062 -0.000007036 10 6 0.000183388 0.000073229 0.000231253 11 1 0.000012516 0.000007707 0.000022029 12 1 0.000024823 0.000005967 0.000024695 13 6 0.000233423 0.000041849 0.000144559 14 1 0.000022780 0.000006559 0.000014941 15 1 0.000023075 0.000001483 0.000012159 16 6 0.000167171 0.000017421 0.000108987 17 16 -0.000605577 0.000077172 -0.000452717 18 8 0.000184313 -0.000213993 -0.000134050 19 8 -0.000528590 0.000090434 -0.000116743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605577 RMS 0.000148556 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019804767 at pt 191 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.15424 # 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 3.135165 0.210767 -0.617031 2 6 0 2.400022 1.173438 -0.028182 3 6 0 0.772021 -0.557061 0.831303 4 6 0 1.620595 -1.544286 0.141499 5 6 0 2.730274 -1.187385 -0.533446 6 1 0 4.045935 0.435978 -1.168897 7 1 0 2.687597 2.223971 -0.082923 8 1 0 1.309441 -2.586186 0.215749 9 1 0 3.360692 -1.920441 -1.034913 10 6 0 -0.305573 -0.961520 1.525335 11 1 0 -0.602119 -1.996234 1.617258 12 1 0 -0.950578 -0.295223 2.079443 13 6 0 0.440004 1.870724 1.247973 14 1 0 -0.481999 1.722440 1.792001 15 1 0 0.709843 2.913438 1.159773 16 6 0 1.165178 0.872397 0.716157 17 16 0 -2.241752 -0.123806 -0.840799 18 8 0 -3.208323 -0.938170 -0.218361 19 8 0 -1.916835 1.246505 -0.852888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.876053 2.526604 0.000000 4 C 2.439160 2.832370 1.473268 0.000000 5 C 1.457996 2.436769 2.468725 1.346966 0.000000 6 H 1.088475 2.134035 3.963009 3.394239 2.184049 7 H 2.130394 1.090557 3.498482 3.922832 3.441241 8 H 3.442345 3.922199 2.187482 1.089902 2.129955 9 H 2.183468 3.392415 3.470272 2.133864 1.089159 10 C 4.219321 3.780437 1.344052 2.442282 3.675046 11 H 4.881618 4.665527 2.139440 2.706026 4.047790 12 H 4.921412 4.222034 2.143307 3.453509 4.601285 13 C 3.673907 2.440584 2.485556 3.778938 4.215546 14 H 4.601355 3.452610 2.773379 4.220966 4.918687 15 H 4.042728 2.701026 3.486563 4.662366 4.875026 16 C 2.469007 1.472925 1.487004 2.525468 2.872931 17 S 5.391961 4.887664 3.473682 4.230886 5.093791 18 O 6.459012 5.995714 4.134027 4.880094 5.952170 19 O 5.162469 4.395536 3.649562 4.614188 5.255615 6 7 8 9 10 6 H 0.000000 7 H 2.494261 0.000000 8 H 4.305708 5.012597 0.000000 9 H 2.457686 4.305286 2.492991 0.000000 10 C 5.305423 4.657565 2.638716 4.573390 0.000000 11 H 5.939926 5.614532 2.442607 4.769028 1.080288 12 H 6.004292 4.925290 3.718811 5.561259 1.080287 13 C 4.571925 2.635857 4.656765 5.302351 2.941840 14 H 5.560943 3.716613 4.925250 6.002358 2.702939 15 H 4.763404 2.435399 5.612180 5.933804 4.022438 16 C 3.470253 2.187017 3.497573 3.960615 2.486187 17 S 6.321077 5.512251 4.448660 5.886676 3.170038 18 O 7.444196 6.691737 4.828519 6.692053 3.386293 19 O 6.025898 4.769600 5.122535 6.157514 3.623188 11 12 13 14 15 11 H 0.000000 12 H 1.796797 0.000000 13 C 4.021910 2.704882 0.000000 14 H 3.724715 2.091209 1.080761 0.000000 15 H 5.102492 3.728042 1.080669 1.799632 0.000000 16 C 3.487745 2.774582 1.343638 2.143176 2.137750 17 S 3.498060 3.197550 3.941184 3.665650 4.683914 18 O 3.358764 3.284919 4.832215 4.307348 5.664465 19 O 4.283160 3.450963 3.218378 3.046426 3.705254 16 17 18 19 16 C 0.000000 17 S 3.876042 0.000000 18 O 4.824829 1.408856 0.000000 19 O 3.478601 1.408357 2.615984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276434 0.5768749 0.5239616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462973132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658204437E-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 0.000043181 -0.000052218 -0.000013416 2 6 0.000139020 -0.000041699 0.000045410 3 6 0.000107206 0.000018968 0.000125331 4 6 0.000002449 0.000009748 0.000028711 5 6 -0.000028018 -0.000035187 -0.000039481 6 1 0.000000935 -0.000007434 -0.000003454 7 1 0.000016090 -0.000007094 0.000005467 8 1 -0.000004494 0.000004523 0.000001597 9 1 -0.000012850 0.000000118 -0.000006307 10 6 0.000182021 0.000065061 0.000226017 11 1 0.000012859 0.000006809 0.000021822 12 1 0.000024667 0.000004922 0.000023961 13 6 0.000211030 0.000037466 0.000126027 14 1 0.000020607 0.000005961 0.000013045 15 1 0.000020642 0.000001455 0.000010129 16 6 0.000154845 0.000013422 0.000099702 17 16 -0.000579196 0.000080973 -0.000430291 18 8 0.000190584 -0.000192852 -0.000136688 19 8 -0.000501578 0.000087059 -0.000097583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579196 RMS 0.000141179 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021685524 at pt 191 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 = 9.42348 # 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 3.137504 0.208050 -0.617914 2 6 0 2.406389 1.171831 -0.025886 3 6 0 0.777337 -0.555828 0.837238 4 6 0 1.620837 -1.544187 0.142815 5 6 0 2.729104 -1.189166 -0.535408 6 1 0 4.047563 0.431619 -1.171626 7 1 0 2.696691 2.221646 -0.079717 8 1 0 1.307113 -2.585367 0.216461 9 1 0 3.355791 -1.923033 -1.040314 10 6 0 -0.297109 -0.958782 1.536877 11 1 0 -0.595104 -1.992986 1.629758 12 1 0 -0.938903 -0.291334 2.093320 13 6 0 0.449797 1.872570 1.253780 14 1 0 -0.471431 1.725747 1.799500 15 1 0 0.721266 2.914805 1.165253 16 6 0 1.172405 0.873020 0.720841 17 16 0 -2.250992 -0.121473 -0.849325 18 8 0 -3.203983 -0.947503 -0.221684 19 8 0 -1.934430 1.250639 -0.856293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.875998 2.526578 0.000000 4 C 2.439123 2.832368 1.473286 0.000000 5 C 1.458016 2.436815 2.468738 1.346953 0.000000 6 H 1.088479 2.134030 3.962949 3.394196 2.184045 7 H 2.130385 1.090543 3.498440 3.922815 3.441271 8 H 3.442338 3.922203 2.187477 1.089909 2.129962 9 H 2.183480 3.392434 3.470285 2.133866 1.089140 10 C 4.219145 3.780296 1.343987 2.442258 3.674970 11 H 4.881490 4.665424 2.139417 2.706069 4.047768 12 H 4.921104 4.221713 2.143170 3.453459 4.601150 13 C 3.673913 2.440663 2.485539 3.778864 4.215527 14 H 4.601272 3.452638 2.773256 4.220742 4.918530 15 H 4.042822 2.701187 3.486550 4.662319 4.875063 16 C 2.469021 1.472958 1.487022 2.525490 2.872993 17 S 5.403520 4.903253 3.493413 4.242584 5.102928 18 O 6.458077 6.000515 4.138312 4.875220 5.946288 19 O 5.183467 4.420237 3.672199 4.631327 5.272965 6 7 8 9 10 6 H 0.000000 7 H 2.494257 0.000000 8 H 4.305700 5.012586 0.000000 9 H 2.457678 4.305290 2.493040 0.000000 10 C 5.305221 4.657395 2.638713 4.573332 0.000000 11 H 5.939765 5.614386 2.442694 4.769040 1.080280 12 H 6.003946 4.924905 3.718841 5.561159 1.080285 13 C 4.571964 2.636020 4.656633 5.302289 2.941865 14 H 5.560905 3.716768 4.924930 6.002147 2.702972 15 H 4.763556 2.435717 5.612069 5.933795 4.022421 16 C 3.470273 2.187037 3.497569 3.960651 2.486139 17 S 6.331002 5.528297 4.457218 5.892208 3.195733 18 O 7.442397 6.699373 4.819187 6.682248 3.397438 19 O 6.046029 4.795123 5.135499 6.171912 3.645495 11 12 13 14 15 11 H 0.000000 12 H 1.796860 0.000000 13 C 4.021903 2.704773 0.000000 14 H 3.724658 2.091285 1.080754 0.000000 15 H 5.102451 3.727841 1.080642 1.799627 0.000000 16 C 3.487722 2.774354 1.343610 2.143092 2.137736 17 S 3.519997 3.226390 3.961505 3.687185 4.702322 18 O 3.365579 3.304601 4.845607 4.324151 5.678785 19 O 4.300622 3.474043 3.244032 3.069092 3.729453 16 17 18 19 16 C 0.000000 17 S 3.895393 0.000000 18 O 4.832745 1.408705 0.000000 19 O 3.504622 1.408174 2.616548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191597 0.5740361 0.5220043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485274951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310267490E-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 0.000039121 -0.000049725 -0.000013028 2 6 0.000128194 -0.000040690 0.000040623 3 6 0.000101567 0.000013672 0.000122793 4 6 0.000004176 0.000007606 0.000030244 5 6 -0.000026502 -0.000034195 -0.000035516 6 1 0.000000680 -0.000006989 -0.000003256 7 1 0.000014783 -0.000006741 0.000004864 8 1 -0.000003977 0.000004111 0.000001901 9 1 -0.000012272 0.000000262 -0.000005639 10 6 0.000180736 0.000057797 0.000220585 11 1 0.000013185 0.000006018 0.000021578 12 1 0.000024517 0.000003976 0.000023173 13 6 0.000190399 0.000033520 0.000108951 14 1 0.000018590 0.000005421 0.000011313 15 1 0.000018407 0.000001400 0.000008279 16 6 0.000143385 0.000009810 0.000091125 17 16 -0.000553968 0.000084419 -0.000407780 18 8 0.000196157 -0.000173222 -0.000139643 19 8 -0.000477180 0.000083551 -0.000080566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553968 RMS 0.000134376 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023663472 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.69272 # 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 3.139752 0.205315 -0.618809 2 6 0 2.412571 1.170171 -0.023707 3 6 0 0.782732 -0.554751 0.843303 4 6 0 1.621172 -1.544191 0.144274 5 6 0 2.727957 -1.190983 -0.537284 6 1 0 4.049091 0.427284 -1.174352 7 1 0 2.705507 2.219282 -0.076700 8 1 0 1.304966 -2.584663 0.217390 9 1 0 3.350941 -1.925620 -1.045601 10 6 0 -0.288338 -0.956286 1.548793 11 1 0 -0.587608 -1.990012 1.642793 12 1 0 -0.926849 -0.287742 2.107689 13 6 0 0.459117 1.874295 1.259038 14 1 0 -0.461389 1.728899 1.806342 15 1 0 0.732003 2.916083 1.169918 16 6 0 1.179445 0.873530 0.725361 17 16 0 -2.260224 -0.118926 -0.857912 18 8 0 -3.199271 -0.956742 -0.225221 19 8 0 -1.952059 1.254940 -0.859264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.875938 2.526547 0.000000 4 C 2.439088 2.832365 1.473301 0.000000 5 C 1.458036 2.436858 2.468748 1.346941 0.000000 6 H 1.088483 2.134025 3.962881 3.394154 2.184042 7 H 2.130379 1.090529 3.498389 3.922797 3.441300 8 H 3.442331 3.922206 2.187474 1.089915 2.129972 9 H 2.183492 3.392452 3.470294 2.133868 1.089122 10 C 4.218959 3.780143 1.343926 2.442240 3.674893 11 H 4.881344 4.665304 2.139391 2.706109 4.047735 12 H 4.920786 4.221384 2.143042 3.453415 4.601014 13 C 3.673909 2.440739 2.485523 3.778772 4.215488 14 H 4.601183 3.452666 2.773145 4.220503 4.918356 15 H 4.042903 2.701343 3.486536 4.662253 4.875075 16 C 2.469029 1.472989 1.487036 2.525501 2.873042 17 S 5.414983 4.918605 3.513354 4.254526 5.112148 18 O 6.456664 6.004760 4.142426 4.870144 5.940058 19 O 5.204428 4.444697 3.694969 4.648677 5.290440 6 7 8 9 10 6 H 0.000000 7 H 2.494256 0.000000 8 H 4.305693 5.012573 0.000000 9 H 2.457671 4.305295 2.493090 0.000000 10 C 5.305005 4.657206 2.638724 4.573275 0.000000 11 H 5.939580 5.614216 2.442790 4.769044 1.080273 12 H 6.003585 4.924503 3.718881 5.561058 1.080283 13 C 4.571995 2.636187 4.656479 5.302204 2.941910 14 H 5.560860 3.716928 4.924591 6.001912 2.703053 15 H 4.763695 2.436043 5.611933 5.933755 4.022422 16 C 3.470289 2.187056 3.497554 3.960674 2.486092 17 S 6.340815 5.544005 4.466174 5.897842 3.222070 18 O 7.440103 6.706385 4.809801 6.672109 3.408909 19 O 6.066144 4.820299 5.148781 6.186477 3.668272 11 12 13 14 15 11 H 0.000000 12 H 1.796925 0.000000 13 C 4.021912 2.704720 0.000000 14 H 3.724645 2.091483 1.080746 0.000000 15 H 5.102426 3.727693 1.080616 1.799618 0.000000 16 C 3.487698 2.774141 1.343583 2.143015 2.137723 17 S 3.542899 3.255945 3.981108 3.707899 4.719830 18 O 3.373116 3.324746 4.858148 4.340036 5.692109 19 O 4.318765 3.497675 3.268727 3.090661 3.752487 16 17 18 19 16 C 0.000000 17 S 3.914466 0.000000 18 O 4.840110 1.408561 0.000000 19 O 3.530273 1.408004 2.617076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107466 0.5712495 0.5200737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554980292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128928963745E-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 0.000035555 -0.000047545 -0.000012534 2 6 0.000118318 -0.000039702 0.000036326 3 6 0.000095966 0.000008954 0.000120200 4 6 0.000005638 0.000005632 0.000031493 5 6 -0.000025097 -0.000033360 -0.000031799 6 1 0.000000475 -0.000006596 -0.000003055 7 1 0.000013595 -0.000006410 0.000004325 8 1 -0.000003517 0.000003727 0.000002161 9 1 -0.000011723 0.000000368 -0.000005017 10 6 0.000179152 0.000051453 0.000214591 11 1 0.000013455 0.000005347 0.000021256 12 1 0.000024333 0.000003135 0.000022303 13 6 0.000171529 0.000029966 0.000093309 14 1 0.000016735 0.000004936 0.000009735 15 1 0.000016370 0.000001309 0.000006610 16 6 0.000132697 0.000006624 0.000083187 17 16 -0.000529267 0.000087369 -0.000384783 18 8 0.000200976 -0.000155010 -0.000142795 19 8 -0.000455191 0.000079804 -0.000065511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529267 RMS 0.000128005 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025728583 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.96196 # 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 3.141916 0.202557 -0.619708 2 6 0 2.418572 1.168459 -0.021643 3 6 0 0.788194 -0.553824 0.849480 4 6 0 1.621595 -1.544296 0.145871 5 6 0 2.726837 -1.192839 -0.539068 6 1 0 4.050533 0.422963 -1.177059 7 1 0 2.714056 2.216878 -0.073868 8 1 0 1.302987 -2.584074 0.218530 9 1 0 3.346149 -1.928210 -1.050760 10 6 0 -0.279288 -0.954016 1.561036 11 1 0 -0.579664 -1.987299 1.656314 12 1 0 -0.914450 -0.284425 2.122487 13 6 0 0.467965 1.875905 1.263748 14 1 0 -0.451874 1.731905 1.812524 15 1 0 0.742063 2.917276 1.173782 16 6 0 1.186295 0.873930 0.729707 17 16 0 -2.269419 -0.116170 -0.866516 18 8 0 -3.194187 -0.965893 -0.228991 19 8 0 -1.969748 1.259406 -0.861814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.875871 2.526509 0.000000 4 C 2.439054 2.832362 1.473316 0.000000 5 C 1.458055 2.436901 2.468753 1.346931 0.000000 6 H 1.088486 2.134021 3.962806 3.394112 2.184038 7 H 2.130375 1.090514 3.498329 3.922778 3.441329 8 H 3.442327 3.922208 2.187470 1.089921 2.129985 9 H 2.183503 3.392468 3.470300 2.133870 1.089103 10 C 4.218762 3.779977 1.343869 2.442228 3.674814 11 H 4.881179 4.665166 2.139362 2.706147 4.047693 12 H 4.920457 4.221043 2.142922 3.453376 4.600876 13 C 3.673896 2.440814 2.485507 3.778662 4.215428 14 H 4.601086 3.452695 2.773045 4.220249 4.918162 15 H 4.042970 2.701497 3.486521 4.662167 4.875062 16 C 2.469032 1.473018 1.487048 2.525503 2.873081 17 S 5.426329 4.933695 3.533438 4.266668 5.121426 18 O 6.454777 6.008454 4.146355 4.864856 5.933479 19 O 5.225386 4.468950 3.717872 4.666253 5.308067 6 7 8 9 10 6 H 0.000000 7 H 2.494259 0.000000 8 H 4.305688 5.012559 0.000000 9 H 2.457667 4.305301 2.493143 0.000000 10 C 5.304770 4.656994 2.638751 4.573218 0.000000 11 H 5.939368 5.614021 2.442896 4.769040 1.080267 12 H 6.003204 4.924079 3.718933 5.560955 1.080282 13 C 4.572020 2.636361 4.656302 5.302092 2.941976 14 H 5.560809 3.717094 4.924229 6.001651 2.703184 15 H 4.763824 2.436380 5.611772 5.933682 4.022440 16 C 3.470301 2.187075 3.497529 3.960684 2.486047 17 S 6.350504 5.559355 4.475484 5.903561 3.248941 18 O 7.437320 6.712781 4.800350 6.661632 3.420668 19 O 6.086280 4.845166 5.162391 6.201238 3.691489 11 12 13 14 15 11 H 0.000000 12 H 1.796991 0.000000 13 C 4.021938 2.704724 0.000000 14 H 3.724676 2.091803 1.080739 0.000000 15 H 5.102416 3.727595 1.080591 1.799605 0.000000 16 C 3.487670 2.773941 1.343559 2.142945 2.137711 17 S 3.566661 3.286090 3.999957 3.727749 4.736415 18 O 3.381328 3.345302 4.869851 4.355018 5.704457 19 O 4.337557 3.521806 3.292496 3.111154 3.774400 16 17 18 19 16 C 0.000000 17 S 3.933216 0.000000 18 O 4.846924 1.408426 0.000000 19 O 3.555579 1.407847 2.617570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024232 0.5685183 0.5181703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8674487450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129516660677E-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 0.000032437 -0.000045649 -0.000011925 2 6 0.000109299 -0.000038729 0.000032445 3 6 0.000090342 0.000004860 0.000117353 4 6 0.000006805 0.000003838 0.000032459 5 6 -0.000023767 -0.000032657 -0.000028257 6 1 0.000000317 -0.000006253 -0.000002850 7 1 0.000012516 -0.000006101 0.000003840 8 1 -0.000003113 0.000003376 0.000002379 9 1 -0.000011190 0.000000436 -0.000004428 10 6 0.000176922 0.000046019 0.000207752 11 1 0.000013635 0.000004797 0.000020822 12 1 0.000024070 0.000002403 0.000021329 13 6 0.000154375 0.000026769 0.000079045 14 1 0.000015043 0.000004501 0.000008299 15 1 0.000014530 0.000001176 0.000005120 16 6 0.000122694 0.000003891 0.000075823 17 16 -0.000504546 0.000089723 -0.000360965 18 8 0.000205011 -0.000138075 -0.000146051 19 8 -0.000435382 0.000075673 -0.000052190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504546 RMS 0.000121935 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027887925 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.23120 # 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 3.144006 0.199767 -0.620603 2 6 0 2.424403 1.166692 -0.019691 3 6 0 0.793707 -0.553037 0.855744 4 6 0 1.622095 -1.544502 0.147600 5 6 0 2.725742 -1.194743 -0.540752 6 1 0 4.051905 0.418642 -1.179730 7 1 0 2.722354 2.214432 -0.071217 8 1 0 1.301161 -2.583597 0.219875 9 1 0 3.341417 -1.930816 -1.055773 10 6 0 -0.269998 -0.951950 1.573547 11 1 0 -0.571320 -1.984820 1.670256 12 1 0 -0.901754 -0.281354 2.137632 13 6 0 0.476355 1.877409 1.267916 14 1 0 -0.442874 1.734779 1.818054 15 1 0 0.751472 2.918392 1.176869 16 6 0 1.192956 0.874228 0.733875 17 16 0 -2.278548 -0.113213 -0.875091 18 8 0 -3.188727 -0.974967 -0.233016 19 8 0 -1.987537 1.264038 -0.863959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.875799 2.526465 0.000000 4 C 2.439021 2.832359 1.473328 0.000000 5 C 1.458074 2.436941 2.468754 1.346922 0.000000 6 H 1.088489 2.134017 3.962722 3.394070 2.184035 7 H 2.130373 1.090499 3.498259 3.922759 3.441358 8 H 3.442324 3.922210 2.187467 1.089927 2.130000 9 H 2.183514 3.392483 3.470302 2.133873 1.089085 10 C 4.218551 3.779795 1.343816 2.442224 3.674734 11 H 4.880994 4.665009 2.139330 2.706183 4.047641 12 H 4.920113 4.220687 2.142810 3.453343 4.600733 13 C 3.673873 2.440890 2.485491 3.778532 4.215346 14 H 4.600980 3.452725 2.772954 4.219976 4.917946 15 H 4.043025 2.701649 3.486506 4.662060 4.875023 16 C 2.469029 1.473044 1.487056 2.525497 2.873108 17 S 5.437537 4.948496 3.553587 4.278960 5.130732 18 O 6.452420 6.011609 4.150085 4.859346 5.926546 19 O 5.246392 4.493048 3.740916 4.684078 5.325886 6 7 8 9 10 6 H 0.000000 7 H 2.494267 0.000000 8 H 4.305685 5.012545 0.000000 9 H 2.457664 4.305308 2.493199 0.000000 10 C 5.304517 4.656758 2.638796 4.573163 0.000000 11 H 5.939129 5.613798 2.443015 4.769031 1.080263 12 H 6.002801 4.923628 3.718999 5.560850 1.080281 13 C 4.572038 2.636545 4.656101 5.301952 2.942062 14 H 5.560752 3.717268 4.923841 6.001361 2.703365 15 H 4.763945 2.436731 5.611585 5.933577 4.022475 16 C 3.470307 2.187094 3.497493 3.960682 2.486003 17 S 6.360055 5.574330 4.485094 5.909342 3.276213 18 O 7.434054 6.718580 4.790814 6.650816 3.432663 19 O 6.106493 4.869780 5.176343 6.216239 3.715101 11 12 13 14 15 11 H 0.000000 12 H 1.797060 0.000000 13 C 4.021979 2.704783 0.000000 14 H 3.724750 2.092245 1.080731 0.000000 15 H 5.102421 3.727545 1.080567 1.799590 0.000000 16 C 3.487640 2.773754 1.343536 2.142880 2.137700 17 S 3.591146 3.316674 4.018027 3.746705 4.752072 18 O 3.390143 3.366202 4.880745 4.369132 5.715872 19 O 4.356948 3.546366 3.315400 3.130619 3.795265 16 17 18 19 16 C 0.000000 17 S 3.951601 0.000000 18 O 4.853200 1.408299 0.000000 19 O 3.580581 1.407704 2.618032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942109 0.5658449 0.5162943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5845953055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075063316E-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=5.32D-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 0.000029726 -0.000044006 -0.000011191 2 6 0.000101051 -0.000037763 0.000028908 3 6 0.000084652 0.000001427 0.000114096 4 6 0.000007670 0.000002229 0.000033131 5 6 -0.000022482 -0.000032064 -0.000024831 6 1 0.000000201 -0.000005955 -0.000002634 7 1 0.000011534 -0.000005816 0.000003398 8 1 -0.000002761 0.000003060 0.000002559 9 1 -0.000010663 0.000000468 -0.000003860 10 6 0.000173753 0.000041462 0.000199874 11 1 0.000013698 0.000004364 0.000020254 12 1 0.000023694 0.000001784 0.000020244 13 6 0.000138868 0.000023907 0.000066101 14 1 0.000013511 0.000004115 0.000006997 15 1 0.000012882 0.000001007 0.000003800 16 6 0.000113296 0.000001620 0.000068946 17 16 -0.000479381 0.000091417 -0.000336115 18 8 0.000208249 -0.000122268 -0.000149325 19 8 -0.000417497 0.000071014 -0.000040352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479381 RMS 0.000116054 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030159152 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.50044 # 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 3.146033 0.196935 -0.621482 2 6 0 2.430077 1.164868 -0.017851 3 6 0 0.799252 -0.552376 0.862066 4 6 0 1.622660 -1.544806 0.149455 5 6 0 2.724676 -1.196702 -0.542326 6 1 0 4.053224 0.414299 -1.182350 7 1 0 2.730422 2.211939 -0.068745 8 1 0 1.299468 -2.583228 0.221419 9 1 0 3.336750 -1.933456 -1.060617 10 6 0 -0.260517 -0.950058 1.586255 11 1 0 -0.562638 -1.982543 1.684538 12 1 0 -0.888818 -0.278487 2.153031 13 6 0 0.484309 1.878820 1.271557 14 1 0 -0.434369 1.737539 1.822947 15 1 0 0.760274 2.919441 1.179215 16 6 0 1.199434 0.874433 0.737859 17 16 0 -2.287577 -0.110065 -0.883586 18 8 0 -3.182886 -0.983982 -0.237320 19 8 0 -2.005475 1.268834 -0.865713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.875719 2.526414 0.000000 4 C 2.438990 2.832357 1.473340 0.000000 5 C 1.458092 2.436981 2.468750 1.346914 0.000000 6 H 1.088492 2.134014 3.962629 3.394030 2.184032 7 H 2.130374 1.090484 3.498180 3.922739 3.441388 8 H 3.442324 3.922213 2.187465 1.089933 2.130019 9 H 2.183525 3.392496 3.470300 2.133876 1.089067 10 C 4.218326 3.779598 1.343767 2.442227 3.674652 11 H 4.880788 4.664833 2.139295 2.706219 4.047580 12 H 4.919753 4.220316 2.142705 3.453317 4.600587 13 C 3.673841 2.440965 2.485475 3.778382 4.215241 14 H 4.600867 3.452758 2.772873 4.219684 4.917708 15 H 4.043068 2.701802 3.486491 4.661933 4.874958 16 C 2.469020 1.473069 1.487063 2.525481 2.873124 17 S 5.448584 4.962984 3.573717 4.291341 5.140031 18 O 6.449602 6.014240 4.153596 4.853596 5.919254 19 O 5.267510 4.517057 3.764109 4.702180 5.343948 6 7 8 9 10 6 H 0.000000 7 H 2.494280 0.000000 8 H 4.305683 5.012530 0.000000 9 H 2.457663 4.305316 2.493259 0.000000 10 C 5.304243 4.656497 2.638859 4.573109 0.000000 11 H 5.938861 5.613548 2.443149 4.769016 1.080260 12 H 6.002374 4.923150 3.719079 5.560744 1.080280 13 C 4.572049 2.636740 4.655873 5.301783 2.942168 14 H 5.560689 3.717453 4.923425 6.001041 2.703595 15 H 4.764058 2.437098 5.611370 5.933438 4.022526 16 C 3.470309 2.187112 3.497447 3.960666 2.485960 17 S 6.369456 5.588916 4.494937 5.915163 3.303737 18 O 7.430313 6.723804 4.781164 6.639652 3.444825 19 O 6.126853 4.894214 5.190654 6.231534 3.739051 11 12 13 14 15 11 H 0.000000 12 H 1.797132 0.000000 13 C 4.022036 2.704894 0.000000 14 H 3.724865 2.092807 1.080723 0.000000 15 H 5.102440 3.727541 1.080544 1.799571 0.000000 16 C 3.487607 2.773577 1.343514 2.142821 2.137689 17 S 3.616193 3.347527 4.035302 3.764750 4.766807 18 O 3.399465 3.387366 4.890876 4.382434 5.726412 19 O 4.376872 3.571265 3.337519 3.149119 3.815180 16 17 18 19 16 C 0.000000 17 S 3.969580 0.000000 18 O 4.858951 1.408179 0.000000 19 O 3.605334 1.407573 2.618463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861324 0.5632322 0.5144449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3071366783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605312432E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000027389 -0.000042588 -0.000010325 2 6 0.000093482 -0.000036789 0.000025655 3 6 0.000078885 -0.000001344 0.000110310 4 6 0.000008226 0.000000805 0.000033508 5 6 -0.000021214 -0.000031558 -0.000021478 6 1 0.000000123 -0.000005700 -0.000002409 7 1 0.000010636 -0.000005554 0.000002991 8 1 -0.000002460 0.000002778 0.000002700 9 1 -0.000010131 0.000000462 -0.000003306 10 6 0.000169437 0.000037728 0.000190870 11 1 0.000013622 0.000004040 0.000019542 12 1 0.000023178 0.000001277 0.000019049 13 6 0.000124915 0.000021364 0.000054398 14 1 0.000012134 0.000003774 0.000005817 15 1 0.000011416 0.000000810 0.000002644 16 6 0.000104442 -0.000000189 0.000062480 17 16 -0.000453497 0.000092450 -0.000310167 18 8 0.000210688 -0.000107432 -0.000152538 19 8 -0.000401271 0.000065667 -0.000029741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453497 RMS 0.000110285 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032571641 at pt 286 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.76968 # 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 3.148012 0.194048 -0.622335 2 6 0 2.435611 1.162984 -0.016120 3 6 0 0.804808 -0.551824 0.868414 4 6 0 1.623277 -1.545204 0.151430 5 6 0 2.723640 -1.198728 -0.543778 6 1 0 4.054513 0.409912 -1.184900 7 1 0 2.738287 2.209395 -0.066451 8 1 0 1.297882 -2.582961 0.223155 9 1 0 3.332155 -1.936149 -1.065263 10 6 0 -0.250898 -0.948303 1.599083 11 1 0 -0.553693 -1.980426 1.699072 12 1 0 -0.875708 -0.275779 2.168579 13 6 0 0.491859 1.880153 1.274688 14 1 0 -0.426327 1.740209 1.827223 15 1 0 0.768521 2.920433 1.180858 16 6 0 1.205735 0.874555 0.741652 17 16 0 -2.296471 -0.106737 -0.891954 18 8 0 -3.176658 -0.992960 -0.241928 19 8 0 -2.023625 1.273793 -0.867079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.875633 2.526358 0.000000 4 C 2.438960 2.832356 1.473351 0.000000 5 C 1.458111 2.437020 2.468742 1.346906 0.000000 6 H 1.088494 2.134012 3.962527 3.393989 2.184030 7 H 2.130377 1.090469 3.498091 3.922720 3.441418 8 H 3.442326 3.922217 2.187464 1.089939 2.130040 9 H 2.183536 3.392509 3.470295 2.133880 1.089049 10 C 4.218087 3.779384 1.343722 2.442238 3.674567 11 H 4.880562 4.664638 2.139257 2.706255 4.047510 12 H 4.919376 4.219927 2.142607 3.453297 4.600437 13 C 3.673799 2.441042 2.485459 3.778212 4.215113 14 H 4.600745 3.452794 2.772801 4.219372 4.917447 15 H 4.043100 2.701957 3.486474 4.661785 4.874869 16 C 2.469006 1.473093 1.487067 2.525458 2.873129 17 S 5.459447 4.977135 3.593735 4.303750 5.149289 18 O 6.446328 6.016365 4.156866 4.847585 5.911596 19 O 5.288817 4.541056 3.787459 4.720593 5.362314 6 7 8 9 10 6 H 0.000000 7 H 2.494296 0.000000 8 H 4.305685 5.012516 0.000000 9 H 2.457665 4.305326 2.493322 0.000000 10 C 5.303949 4.656210 2.638940 4.573057 0.000000 11 H 5.938566 5.613270 2.443299 4.768996 1.080259 12 H 6.001922 4.922643 3.719174 5.560636 1.080278 13 C 4.572055 2.636948 4.655619 5.301586 2.942293 14 H 5.560620 3.717649 4.922980 6.000689 2.703872 15 H 4.764165 2.437485 5.611128 5.933268 4.022592 16 C 3.470306 2.187131 3.497392 3.960639 2.485917 17 S 6.378694 5.603098 4.504945 5.920998 3.331346 18 O 7.426108 6.728480 4.771365 6.628132 3.457078 19 O 6.147443 4.918553 5.205341 6.247190 3.763274 11 12 13 14 15 11 H 0.000000 12 H 1.797206 0.000000 13 C 4.022108 2.705055 0.000000 14 H 3.725020 2.093485 1.080714 0.000000 15 H 5.102471 3.727580 1.080522 1.799549 0.000000 16 C 3.487572 2.773409 1.343493 2.142767 2.137679 17 S 3.641621 3.378463 4.051772 3.781874 4.780636 18 O 3.409181 3.408705 4.900298 4.394988 5.736148 19 O 4.397246 3.596402 3.358943 3.166728 3.834260 16 17 18 19 16 C 0.000000 17 S 3.987111 0.000000 18 O 4.864197 1.408068 0.000000 19 O 3.629900 1.407454 2.618868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782122 0.5606825 0.5126214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0352727597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131108129906E-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 0.000025392 -0.000041369 -0.000009333 2 6 0.000086518 -0.000035797 0.000022642 3 6 0.000073055 -0.000003458 0.000105928 4 6 0.000008471 -0.000000436 0.000033593 5 6 -0.000019937 -0.000031113 -0.000018179 6 1 0.000000080 -0.000005484 -0.000002172 7 1 0.000009816 -0.000005314 0.000002614 8 1 -0.000002205 0.000002532 0.000002805 9 1 -0.000009588 0.000000420 -0.000002766 10 6 0.000163859 0.000034746 0.000180759 11 1 0.000013396 0.000003815 0.000018688 12 1 0.000022508 0.000000878 0.000017757 13 6 0.000112407 0.000019137 0.000043857 14 1 0.000010903 0.000003477 0.000004751 15 1 0.000010123 0.000000596 0.000001641 16 6 0.000096083 -0.000001563 0.000056348 17 16 -0.000426789 0.000092880 -0.000283204 18 8 0.000212351 -0.000093407 -0.000155630 19 8 -0.000386444 0.000059460 -0.000020100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426789 RMS 0.000104585 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035169872 at pt 286 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.03893 # 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 3.149958 0.191089 -0.623152 2 6 0 2.441021 1.161035 -0.014499 3 6 0 0.810350 -0.551362 0.874757 4 6 0 1.623930 -1.545692 0.153517 5 6 0 2.722635 -1.200833 -0.545094 6 1 0 4.055795 0.405454 -1.187361 7 1 0 2.745976 2.206791 -0.064338 8 1 0 1.296378 -2.582789 0.225078 9 1 0 3.327638 -1.938916 -1.069682 10 6 0 -0.241206 -0.946648 1.611950 11 1 0 -0.544569 -1.978426 1.713762 12 1 0 -0.862498 -0.273179 2.184169 13 6 0 0.499038 1.881424 1.277328 14 1 0 -0.418714 1.742816 1.830901 15 1 0 0.776273 2.921378 1.181839 16 6 0 1.211870 0.874607 0.745247 17 16 0 -2.305191 -0.103242 -0.900147 18 8 0 -3.170035 -1.001927 -0.246869 19 8 0 -2.042052 1.278913 -0.868055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.875539 2.526296 0.000000 4 C 2.438931 2.832356 1.473360 0.000000 5 C 1.458130 2.437059 2.468729 1.346900 0.000000 6 H 1.088497 2.134010 3.962415 3.393949 2.184028 7 H 2.130383 1.090453 3.497994 3.922701 3.441449 8 H 3.442331 3.922221 2.187464 1.089945 2.130064 9 H 2.183548 3.392521 3.470286 2.133884 1.089031 10 C 4.217833 3.779154 1.343680 2.442256 3.674480 11 H 4.880317 4.664425 2.139217 2.706291 4.047432 12 H 4.918983 4.219520 2.142514 3.453283 4.600282 13 C 3.673748 2.441121 2.485443 3.778023 4.214962 14 H 4.600614 3.452833 2.772736 4.219040 4.917163 15 H 4.043124 2.702114 3.486458 4.661619 4.874756 16 C 2.468986 1.473115 1.487071 2.525428 2.873123 17 S 5.470101 4.990922 3.613543 4.316117 5.158469 18 O 6.442606 6.018002 4.159869 4.841290 5.903563 19 O 5.310396 4.565129 3.810970 4.739349 5.381049 6 7 8 9 10 6 H 0.000000 7 H 2.494318 0.000000 8 H 4.305689 5.012502 0.000000 9 H 2.457668 4.305339 2.493389 0.000000 10 C 5.303634 4.655897 2.639041 4.573007 0.000000 11 H 5.938245 5.612965 2.443466 4.768974 1.080260 12 H 6.001446 4.922105 3.719285 5.560527 1.080277 13 C 4.572055 2.637169 4.655338 5.301361 2.942435 14 H 5.560546 3.717858 4.922506 6.000307 2.704194 15 H 4.764267 2.437892 5.610861 5.933066 4.022672 16 C 3.470300 2.187150 3.497327 3.960599 2.485875 17 S 6.387754 5.616861 4.515040 5.926821 3.358869 18 O 7.421445 6.732635 4.761376 6.616246 3.469338 19 O 6.168356 4.942887 5.220421 6.263278 3.787690 11 12 13 14 15 11 H 0.000000 12 H 1.797284 0.000000 13 C 4.022193 2.705264 0.000000 14 H 3.725212 2.094272 1.080706 0.000000 15 H 5.102515 3.727658 1.080501 1.799524 0.000000 16 C 3.487535 2.773250 1.343473 2.142718 2.137670 17 S 3.667237 3.409289 4.067432 3.798072 4.793581 18 O 3.419166 3.430124 4.909072 4.406870 5.745161 19 O 4.417974 3.621658 3.379767 3.183519 3.852624 16 17 18 19 16 C 0.000000 17 S 4.004152 0.000000 18 O 4.868959 1.407963 0.000000 19 O 3.654342 1.407347 2.619246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704758 0.5581988 0.5108226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7692315387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583986447E-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=6.46D-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=6.66D-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 0.000023705 -0.000040322 -0.000008227 2 6 0.000080100 -0.000034783 0.000019834 3 6 0.000067187 -0.000004939 0.000100935 4 6 0.000008421 -0.000001502 0.000033388 5 6 -0.000018637 -0.000030707 -0.000014932 6 1 0.000000066 -0.000005302 -0.000001923 7 1 0.000009061 -0.000005095 0.000002261 8 1 -0.000001994 0.000002320 0.000002875 9 1 -0.000009030 0.000000344 -0.000002238 10 6 0.000157010 0.000032434 0.000169664 11 1 0.000013018 0.000003672 0.000017703 12 1 0.000021679 0.000000584 0.000016388 13 6 0.000101229 0.000017218 0.000034386 14 1 0.000009808 0.000003224 0.000003785 15 1 0.000008991 0.000000376 0.000000779 16 6 0.000088185 -0.000002520 0.000050516 17 16 -0.000399319 0.000092852 -0.000255440 18 8 0.000213285 -0.000080035 -0.000158553 19 8 -0.000372767 0.000052183 -0.000011200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399319 RMS 0.000098951 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038016227 at pt 286 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.30817 # 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 3.151887 0.188043 -0.623919 2 6 0 2.446328 1.159017 -0.012989 3 6 0 0.815851 -0.550970 0.881056 4 6 0 1.624601 -1.546266 0.155710 5 6 0 2.721664 -1.203027 -0.546260 6 1 0 4.057095 0.400895 -1.189711 7 1 0 2.753520 2.204122 -0.062408 8 1 0 1.294926 -2.582702 0.227180 9 1 0 3.323206 -1.941783 -1.073836 10 6 0 -0.231506 -0.945049 1.624771 11 1 0 -0.535357 -1.976495 1.728511 12 1 0 -0.849266 -0.270631 2.199688 13 6 0 0.505884 1.882652 1.279489 14 1 0 -0.411496 1.745389 1.833999 15 1 0 0.783595 2.922292 1.182195 16 6 0 1.217848 0.874600 0.748634 17 16 0 -2.313699 -0.099590 -0.908118 18 8 0 -3.163004 -1.010910 -0.252173 19 8 0 -2.060822 1.284191 -0.868624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.875439 2.526228 0.000000 4 C 2.438903 2.832358 1.473369 0.000000 5 C 1.458149 2.437097 2.468711 1.346893 0.000000 6 H 1.088499 2.134009 3.962296 3.393910 2.184027 7 H 2.130391 1.090437 3.497887 3.922683 3.441482 8 H 3.442339 3.922228 2.187465 1.089951 2.130092 9 H 2.183561 3.392533 3.470273 2.133888 1.089014 10 C 4.217565 3.778909 1.343640 2.442281 3.674390 11 H 4.880053 4.664194 2.139174 2.706329 4.047347 12 H 4.918573 4.219096 2.142427 3.453274 4.600123 13 C 3.673689 2.441202 2.485426 3.777814 4.214790 14 H 4.600476 3.452876 2.772678 4.218688 4.916857 15 H 4.043138 2.702274 3.486441 4.661434 4.874621 16 C 2.468961 1.473135 1.487073 2.525390 2.873108 17 S 5.480522 5.004318 3.633038 4.328372 5.167533 18 O 6.438442 6.019169 4.162577 4.834681 5.895143 19 O 5.332331 4.589355 3.834638 4.758475 5.400217 6 7 8 9 10 6 H 0.000000 7 H 2.494344 0.000000 8 H 4.305695 5.012489 0.000000 9 H 2.457674 4.305353 2.493459 0.000000 10 C 5.303299 4.655560 2.639159 4.572958 0.000000 11 H 5.937897 5.612634 2.443648 4.768948 1.080263 12 H 6.000946 4.921539 3.719410 5.560416 1.080276 13 C 4.572051 2.637403 4.655032 5.301108 2.942594 14 H 5.560467 3.718080 4.922003 5.999895 2.704557 15 H 4.764366 2.438320 5.610568 5.932835 4.022764 16 C 3.470289 2.187169 3.497255 3.960549 2.485833 17 S 6.396624 5.630188 4.525143 5.932607 3.386126 18 O 7.416334 6.736297 4.751153 6.603982 3.481514 19 O 6.189687 4.967308 5.235904 6.279871 3.812208 11 12 13 14 15 11 H 0.000000 12 H 1.797364 0.000000 13 C 4.022290 2.705518 0.000000 14 H 3.725439 2.095164 1.080698 0.000000 15 H 5.102569 3.727772 1.080482 1.799497 0.000000 16 C 3.487496 2.773098 1.343454 2.142674 2.137661 17 S 3.692842 3.439807 4.082274 3.813336 4.805665 18 O 3.429285 3.451524 4.917259 4.418155 5.753533 19 O 4.438944 3.646900 3.400078 3.199555 3.870394 16 17 18 19 16 C 0.000000 17 S 4.020658 0.000000 18 O 4.873256 1.407866 0.000000 19 O 3.678718 1.407251 2.619600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629503 0.5557846 0.5090478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5092978436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132033268603E-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 0.000022292 -0.000039420 -0.000007021 2 6 0.000074179 -0.000033743 0.000017215 3 6 0.000061331 -0.000005827 0.000095378 4 6 0.000008095 -0.000002401 0.000032907 5 6 -0.000017313 -0.000030320 -0.000011761 6 1 0.000000082 -0.000005151 -0.000001664 7 1 0.000008365 -0.000004897 0.000001929 8 1 -0.000001823 0.000002141 0.000002910 9 1 -0.000008455 0.000000235 -0.000001726 10 6 0.000148962 0.000030703 0.000157781 11 1 0.000012497 0.000003597 0.000016613 12 1 0.000020696 0.000000387 0.000014965 13 6 0.000091264 0.000015602 0.000025900 14 1 0.000008837 0.000003011 0.000002910 15 1 0.000008011 0.000000161 0.000000049 16 6 0.000080729 -0.000003095 0.000044933 17 16 -0.000371319 0.000092535 -0.000227203 18 8 0.000213558 -0.000067175 -0.000161273 19 8 -0.000359990 0.000043656 -0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371319 RMS 0.000093418 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041182814 at pt 286 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.57741 # 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 3.153816 0.184893 -0.624623 2 6 0 2.451548 1.156926 -0.011592 3 6 0 0.821283 -0.550624 0.887276 4 6 0 1.625271 -1.546918 0.158001 5 6 0 2.720729 -1.205325 -0.547259 6 1 0 4.058441 0.396206 -1.191929 7 1 0 2.760947 2.201380 -0.060666 8 1 0 1.293494 -2.582691 0.229455 9 1 0 3.318868 -1.944774 -1.077692 10 6 0 -0.221871 -0.943464 1.637460 11 1 0 -0.526152 -1.974583 1.743216 12 1 0 -0.836096 -0.268081 2.215021 13 6 0 0.512432 1.883857 1.281185 14 1 0 -0.404637 1.747962 1.836529 15 1 0 0.790551 2.923187 1.181962 16 6 0 1.223675 0.874548 0.751803 17 16 0 -2.321952 -0.095794 -0.915821 18 8 0 -3.155555 -1.019935 -0.257870 19 8 0 -2.079998 1.289616 -0.868761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.875332 2.526155 0.000000 4 C 2.438877 2.832361 1.473377 0.000000 5 C 1.458169 2.437135 2.468688 1.346888 0.000000 6 H 1.088502 2.134009 3.962168 3.393871 2.184027 7 H 2.130402 1.090421 3.497773 3.922666 3.441515 8 H 3.442350 3.922236 2.187466 1.089958 2.130123 9 H 2.183574 3.392544 3.470257 2.133893 1.088997 10 C 4.217283 3.778649 1.343603 2.442312 3.674298 11 H 4.879771 4.663947 2.139129 2.706367 4.047255 12 H 4.918146 4.218656 2.142345 3.453271 4.599959 13 C 3.673621 2.441285 2.485408 3.777588 4.214597 14 H 4.600331 3.452922 2.772627 4.218319 4.916530 15 H 4.043146 2.702437 3.486424 4.661233 4.874465 16 C 2.468930 1.473154 1.487074 2.525347 2.873083 17 S 5.490684 5.017294 3.652116 4.340440 5.176440 18 O 6.433839 6.019883 4.164955 4.827728 5.886326 19 O 5.354701 4.613811 3.858443 4.777989 5.419878 6 7 8 9 10 6 H 0.000000 7 H 2.494374 0.000000 8 H 4.305704 5.012477 0.000000 9 H 2.457683 4.305370 2.493534 0.000000 10 C 5.302945 4.655199 2.639295 4.572910 0.000000 11 H 5.937526 5.612279 2.443845 4.768919 1.080268 12 H 6.000423 4.920946 3.719550 5.560304 1.080274 13 C 4.572043 2.637651 4.654702 5.300830 2.942767 14 H 5.560384 3.718314 4.921473 5.999456 2.704959 15 H 4.764463 2.438768 5.610252 5.932577 4.022868 16 C 3.470275 2.187188 3.497174 3.960488 2.485791 17 S 6.405288 5.643062 4.535170 5.938331 3.412936 18 O 7.410780 6.739492 4.740647 6.591327 3.493513 19 O 6.211526 4.991901 5.251789 6.297038 3.836721 11 12 13 14 15 11 H 0.000000 12 H 1.797447 0.000000 13 C 4.022399 2.705812 0.000000 14 H 3.725697 2.096149 1.080690 0.000000 15 H 5.102633 3.727920 1.080464 1.799468 0.000000 16 C 3.487455 2.772952 1.343434 2.142634 2.137652 17 S 3.718229 3.469816 4.096290 3.827658 4.816909 18 O 3.439399 3.472804 4.924920 4.428918 5.761344 19 O 4.460029 3.671978 3.419954 3.214889 3.887682 16 17 18 19 16 C 0.000000 17 S 4.036583 0.000000 18 O 4.877106 1.407776 0.000000 19 O 3.703075 1.407166 2.619931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556645 0.5534440 0.5072967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2558420365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456422759E-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 0.000021131 -0.000038637 -0.000005735 2 6 0.000068716 -0.000032674 0.000014780 3 6 0.000055552 -0.000006172 0.000089316 4 6 0.000007513 -0.000003142 0.000032170 5 6 -0.000015979 -0.000029931 -0.000008689 6 1 0.000000119 -0.000005029 -0.000001397 7 1 0.000007725 -0.000004718 0.000001618 8 1 -0.000001688 0.000001995 0.000002913 9 1 -0.000007865 0.000000098 -0.000001240 10 6 0.000139864 0.000029469 0.000145366 11 1 0.000011848 0.000003574 0.000015445 12 1 0.000019581 0.000000279 0.000013525 13 6 0.000082402 0.000014276 0.000018301 14 1 0.000007983 0.000002838 0.000002119 15 1 0.000007162 -0.000000039 -0.000000571 16 6 0.000073708 -0.000003326 0.000039604 17 16 -0.000343102 0.000092202 -0.000198922 18 8 0.000213205 -0.000054758 -0.000163739 19 8 -0.000347875 0.000033696 0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347875 RMS 0.000088041 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044739578 at pt 286 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.84665 # 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 3.155763 0.181623 -0.625251 2 6 0 2.456700 1.154757 -0.010311 3 6 0 0.826613 -0.550304 0.893377 4 6 0 1.625918 -1.547643 0.160380 5 6 0 2.719832 -1.207738 -0.548076 6 1 0 4.059861 0.391355 -1.193987 7 1 0 2.768285 2.198556 -0.059118 8 1 0 1.292048 -2.582747 0.231891 9 1 0 3.314633 -1.947913 -1.081209 10 6 0 -0.212373 -0.941848 1.649932 11 1 0 -0.517053 -1.972641 1.757779 12 1 0 -0.823076 -0.265472 2.230056 13 6 0 0.518715 1.885062 1.282421 14 1 0 -0.398109 1.750569 1.838497 15 1 0 0.797200 2.924080 1.181167 16 6 0 1.229357 0.874466 0.754740 17 16 0 -2.329910 -0.091865 -0.923217 18 8 0 -3.147676 -1.029029 -0.263991 19 8 0 -2.099628 1.295174 -0.868423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.875219 2.526078 0.000000 4 C 2.438852 2.832367 1.473384 0.000000 5 C 1.458189 2.437173 2.468661 1.346883 0.000000 6 H 1.088504 2.134009 3.962033 3.393833 2.184027 7 H 2.130415 1.090405 3.497652 3.922651 3.441550 8 H 3.442363 3.922246 2.187469 1.089965 2.130156 9 H 2.183589 3.392556 3.470238 2.133898 1.088980 10 C 4.216988 3.778375 1.343568 2.442349 3.674203 11 H 4.879473 4.663686 2.139082 2.706406 4.047156 12 H 4.917706 4.218202 2.142268 3.453273 4.599792 13 C 3.673546 2.441371 2.485390 3.777346 4.214387 14 H 4.600179 3.452972 2.772581 4.217933 4.916184 15 H 4.043147 2.702603 3.486406 4.661018 4.874292 16 C 2.468896 1.473173 1.487074 2.525299 2.873050 17 S 5.500563 5.029821 3.670670 4.352247 5.185152 18 O 6.428804 6.020158 4.166971 4.820399 5.877099 19 O 5.377570 4.638556 3.882346 4.797889 5.440072 6 7 8 9 10 6 H 0.000000 7 H 2.494408 0.000000 8 H 4.305717 5.012467 0.000000 9 H 2.457693 4.305389 2.493611 0.000000 10 C 5.302574 4.654817 2.639446 4.572863 0.000000 11 H 5.937132 5.611902 2.444057 4.768888 1.080275 12 H 5.999880 4.920328 3.719702 5.560191 1.080271 13 C 4.572032 2.637911 4.654351 5.300529 2.942954 14 H 5.560298 3.718560 4.920919 5.998992 2.705395 15 H 4.764557 2.439235 5.609915 5.932296 4.022982 16 C 3.470257 2.187208 3.497087 3.960418 2.485750 17 S 6.413734 5.655465 4.545036 5.943967 3.439118 18 O 7.404793 6.742245 4.729808 6.578270 3.505239 19 O 6.233954 5.016737 5.268057 6.314833 3.861102 11 12 13 14 15 11 H 0.000000 12 H 1.797532 0.000000 13 C 4.022518 2.706143 0.000000 14 H 3.725983 2.097221 1.080682 0.000000 15 H 5.102707 3.728097 1.080447 1.799437 0.000000 16 C 3.487413 2.772814 1.343416 2.142599 2.137643 17 S 3.743195 3.499116 4.109470 3.841026 4.827336 18 O 3.449367 3.493859 4.932113 4.439227 5.768674 19 O 4.481082 3.696724 3.439450 3.229546 3.904583 16 17 18 19 16 C 0.000000 17 S 4.051878 0.000000 18 O 4.880525 1.407692 0.000000 19 O 3.727438 1.407092 2.620241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486489 0.5511819 0.5055698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0093447717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRCCCCCCCCC.chk" B after Tr= 0.000400 -0.000028 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132854061878E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=9.59D-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 0.000020181 -0.000037956 -0.000004400 2 6 0.000063692 -0.000031583 0.000012534 3 6 0.000049917 -0.000006047 0.000082886 4 6 0.000006698 -0.000003726 0.000031207 5 6 -0.000014652 -0.000029520 -0.000005767 6 1 0.000000176 -0.000004930 -0.000001123 7 1 0.000007140 -0.000004558 0.000001335 8 1 -0.000001587 0.000001883 0.000002885 9 1 -0.000007267 -0.000000061 -0.000000785 10 6 0.000129941 0.000028655 0.000132708 11 1 0.000011088 0.000003596 0.000014223 12 1 0.000018353 0.000000243 0.000012089 13 6 0.000074534 0.000013230 0.000011497 14 1 0.000007230 0.000002701 0.000001402 15 1 0.000006437 -0.000000217 -0.000001093 16 6 0.000067115 -0.000003255 0.000034519 17 16 -0.000315137 0.000092026 -0.000171010 18 8 0.000212347 -0.000042641 -0.000165967 19 8 -0.000336208 0.000022162 0.000012858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336208 RMS 0.000082905 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048807604 at pt 381 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.11589 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -0.00956 -12.11589 2 -0.00952 -11.84665 3 -0.00948 -11.57741 4 -0.00943 -11.30817 5 -0.00938 -11.03893 6 -0.00933 -10.76968 7 -0.00928 -10.50044 8 -0.00922 -10.23120 9 -0.00917 -9.96196 10 -0.00910 -9.69272 11 -0.00904 -9.42348 12 -0.00897 -9.15424 13 -0.00890 -8.88500 14 -0.00882 -8.61576 15 -0.00874 -8.34651 16 -0.00865 -8.07726 17 -0.00856 -7.80801 18 -0.00846 -7.53875 19 -0.00835 -7.26949 20 -0.00823 -7.00023 21 -0.00811 -6.73097 22 -0.00798 -6.46171 23 -0.00784 -6.19245 24 -0.00768 -5.92318 25 -0.00752 -5.65392 26 -0.00734 -5.38466 27 -0.00716 -5.11540 28 -0.00695 -4.84615 29 -0.00673 -4.57689 30 -0.00649 -4.30763 31 -0.00623 -4.03838 32 -0.00595 -3.76913 33 -0.00564 -3.49988 34 -0.00531 -3.23063 35 -0.00494 -2.96139 36 -0.00455 -2.69215 37 -0.00411 -2.42291 38 -0.00365 -2.15368 39 -0.00315 -1.88445 40 -0.00262 -1.61522 41 -0.00207 -1.34600 42 -0.00152 -1.07677 43 -0.00098 -0.80756 44 -0.00050 -0.53836 45 -0.00015 -0.26919 46 0.00000 0.00000 47 -0.00020 0.26918 48 -0.00092 0.53830 49 -0.00237 0.80748 50 -0.00479 1.07669 51 -0.00829 1.34591 52 -0.01286 1.61515 53 -0.01834 1.88439 54 -0.02446 2.15363 55 -0.03090 2.42287 56 -0.03734 2.69210 57 -0.04346 2.96130 58 -0.04898 3.23042 59 -0.05367 3.49933 60 -0.05741 3.76779 61 -0.06030 4.03584 62 -0.06253 4.30400 63 -0.06426 4.57221 64 -0.06563 4.84045 65 -0.06674 5.10900 66 -0.06767 5.37781 67 -0.06845 5.64671 68 -0.06911 5.91561 69 -0.06967 6.18446 70 -0.07014 6.45327 71 -0.07056 6.72209 72 -0.07092 6.99099 73 -0.07125 7.25999 74 -0.07156 7.52907 75 -0.07183 7.79820 76 -0.07209 8.06736 77 -0.07234 8.33653 78 -0.07257 8.60572 79 -0.07278 8.87492 80 -0.07299 9.14413 81 -0.07318 9.41335 82 -0.07336 9.68258 83 -0.07353 9.95181 84 -0.07370 10.22106 85 -0.07385 10.49030 86 -0.07400 10.75956 87 -0.07414 11.02881 88 -0.07426 11.29807 89 -0.07439 11.56733 90 -0.07450 11.83659 91 -0.07460 12.10585 92 -0.07470 12.37512 93 -0.07479 12.64438 94 -0.07487 12.91364 95 -0.07494 13.18290 96 -0.07500 13.45216 97 -0.07506 13.72143 98 -0.07510 13.99069 99 -0.07514 14.25995 -------------------------------------------------------------------------- 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 3.155763 0.181623 -0.625251 2 6 0 2.456700 1.154757 -0.010311 3 6 0 0.826613 -0.550304 0.893377 4 6 0 1.625918 -1.547643 0.160380 5 6 0 2.719832 -1.207738 -0.548076 6 1 0 4.059861 0.391355 -1.193987 7 1 0 2.768285 2.198556 -0.059118 8 1 0 1.292048 -2.582747 0.231891 9 1 0 3.314633 -1.947913 -1.081209 10 6 0 -0.212373 -0.941848 1.649932 11 1 0 -0.517053 -1.972641 1.757779 12 1 0 -0.823076 -0.265472 2.230056 13 6 0 0.518715 1.885062 1.282421 14 1 0 -0.398109 1.750569 1.838497 15 1 0 0.797200 2.924080 1.181167 16 6 0 1.229357 0.874466 0.754740 17 16 0 -2.329910 -0.091865 -0.923217 18 8 0 -3.147676 -1.029029 -0.263991 19 8 0 -2.099628 1.295174 -0.868423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.875219 2.526078 0.000000 4 C 2.438852 2.832367 1.473384 0.000000 5 C 1.458189 2.437173 2.468661 1.346883 0.000000 6 H 1.088504 2.134009 3.962033 3.393833 2.184027 7 H 2.130415 1.090405 3.497652 3.922651 3.441550 8 H 3.442363 3.922246 2.187469 1.089965 2.130156 9 H 2.183589 3.392556 3.470238 2.133898 1.088980 10 C 4.216988 3.778375 1.343568 2.442349 3.674203 11 H 4.879473 4.663686 2.139082 2.706406 4.047156 12 H 4.917706 4.218202 2.142268 3.453273 4.599792 13 C 3.673546 2.441371 2.485390 3.777346 4.214387 14 H 4.600179 3.452972 2.772581 4.217933 4.916184 15 H 4.043147 2.702603 3.486406 4.661018 4.874292 16 C 2.468896 1.473173 1.487074 2.525299 2.873050 17 S 5.500563 5.029821 3.670670 4.352247 5.185152 18 O 6.428804 6.020158 4.166971 4.820399 5.877099 19 O 5.377570 4.638556 3.882346 4.797889 5.440072 6 7 8 9 10 6 H 0.000000 7 H 2.494408 0.000000 8 H 4.305717 5.012467 0.000000 9 H 2.457693 4.305389 2.493611 0.000000 10 C 5.302574 4.654817 2.639446 4.572863 0.000000 11 H 5.937132 5.611902 2.444057 4.768888 1.080275 12 H 5.999880 4.920328 3.719702 5.560191 1.080271 13 C 4.572032 2.637911 4.654351 5.300529 2.942954 14 H 5.560298 3.718560 4.920919 5.998992 2.705395 15 H 4.764557 2.439235 5.609915 5.932296 4.022982 16 C 3.470257 2.187208 3.497087 3.960418 2.485750 17 S 6.413734 5.655465 4.545036 5.943967 3.439118 18 O 7.404793 6.742245 4.729808 6.578270 3.505239 19 O 6.233954 5.016737 5.268057 6.314833 3.861102 11 12 13 14 15 11 H 0.000000 12 H 1.797532 0.000000 13 C 4.022518 2.706143 0.000000 14 H 3.725983 2.097221 1.080682 0.000000 15 H 5.102707 3.728097 1.080447 1.799437 0.000000 16 C 3.487413 2.772814 1.343416 2.142599 2.137643 17 S 3.743195 3.499116 4.109470 3.841026 4.827336 18 O 3.449367 3.493859 4.932113 4.439227 5.768674 19 O 4.481082 3.696724 3.439450 3.229546 3.904583 16 17 18 19 16 C 0.000000 17 S 4.051878 0.000000 18 O 4.880525 1.407692 0.000000 19 O 3.727438 1.407092 2.620241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486489 0.5511819 0.5055698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930892 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188132 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123516 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851858 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854834 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389933 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838013 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842795 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.968031 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854294 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576603 19 O 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 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.570554 Mulliken charges: 1 1 C -0.155890 2 C -0.149573 3 C 0.069108 4 C -0.188132 5 C -0.123516 6 H 0.148142 7 H 0.150638 8 H 0.152480 9 H 0.145166 10 C -0.389933 11 H 0.162873 12 H 0.161987 13 C -0.330073 14 H 0.159000 15 H 0.157205 16 C 0.031969 17 S 1.145706 18 O -0.576603 19 O -0.570554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001065 3 C 0.069108 4 C -0.035652 5 C 0.021650 10 C -0.065073 13 C -0.013868 16 C 0.031969 17 S 1.145706 18 O -0.576603 19 O -0.570554 APT charges: 1 1 C -0.155890 2 C -0.149573 3 C 0.069108 4 C -0.188132 5 C -0.123516 6 H 0.148142 7 H 0.150638 8 H 0.152480 9 H 0.145166 10 C -0.389933 11 H 0.162873 12 H 0.161987 13 C -0.330073 14 H 0.159000 15 H 0.157205 16 C 0.031969 17 S 1.145706 18 O -0.576603 19 O -0.570554 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001065 3 C 0.069108 4 C -0.035652 5 C 0.021650 10 C -0.065073 13 C -0.013868 16 C 0.031969 17 S 1.145706 18 O -0.576603 19 O -0.570554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1788 Y= 0.1585 Z= -1.4934 Tot= 1.9091 N-N= 3.220093447717D+02 E-N=-5.727546735418D+02 KE=-3.406295239435D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.257 13.845 114.514 -39.666 -1.437 43.587 This type of calculation cannot be archived. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 35 minutes 7.0 seconds. File lengths (MBytes): RWF= 385 Int= 0 D2E= 0 Chk= 357 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 19:08:10 2016.