Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2700. 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 03-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 3\indeneirc_cyy113.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.31269 -0.10836 0. C -3.31289 1.35147 -0.00038 C -2.16742 2.03545 0.58594 C -1.11614 1.34612 1.09138 C -1.116 -0.10186 1.09187 C -2.16713 -0.79172 0.58688 C -4.45386 -0.79183 -0.34552 C -4.45431 2.03449 -0.34616 H -2.18533 3.12519 0.58552 H -0.24943 1.85418 1.513 H -0.24922 -0.60946 1.51391 H -2.18487 -1.88147 0.58725 H -5.14637 -0.47093 -1.11793 H -5.14639 1.7132 -1.11881 S -5.77949 0.62187 1.01569 O -5.38988 0.6227 2.38528 O -7.09469 0.62166 0.46532 H -4.57105 3.08688 -0.11399 H -4.57025 -1.84414 -0.11288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312693 -0.108359 0.000000 2 6 0 -3.312885 1.351474 -0.000379 3 6 0 -2.167419 2.035447 0.585936 4 6 0 -1.116141 1.346123 1.091379 5 6 0 -1.116003 -0.101858 1.091872 6 6 0 -2.167132 -0.791722 0.586876 7 6 0 -4.453864 -0.791830 -0.345524 8 6 0 -4.454309 2.034494 -0.346161 9 1 0 -2.185331 3.125192 0.585524 10 1 0 -0.249426 1.854179 1.513004 11 1 0 -0.249221 -0.609459 1.513908 12 1 0 -2.184873 -1.881469 0.587246 13 1 0 -5.146371 -0.470933 -1.117931 14 1 0 -5.146386 1.713198 -1.118808 15 16 0 -5.779492 0.621875 1.015694 16 8 0 -5.389879 0.622698 2.385281 17 8 0 -7.094685 0.621663 0.465324 18 1 0 -4.571053 3.086882 -0.113990 19 1 0 -4.570247 -1.844142 -0.112878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500176 1.457284 0.000000 4 C 2.851573 2.453090 1.354926 0.000000 5 C 2.453095 2.851574 2.435060 1.447981 0.000000 6 C 1.457298 2.500181 2.827169 2.435054 1.354919 7 C 1.374333 2.452491 3.753524 4.216151 3.699119 8 C 2.452536 1.374384 2.469549 3.699154 4.216186 9 H 3.474138 2.181911 1.089892 2.136386 3.437107 10 H 3.940094 3.453668 2.137992 1.089534 2.180456 11 H 3.453676 3.940097 3.396490 2.180455 1.089534 12 H 2.181915 3.474138 3.916955 3.437105 2.136386 13 H 2.177982 2.816338 4.249619 4.942216 4.611216 14 H 2.816422 2.177947 3.447353 4.611133 4.942218 15 S 2.765859 2.765659 3.902557 4.719863 4.719928 16 O 3.246338 3.245981 3.951930 4.523534 4.523705 17 O 3.879810 3.879628 5.127503 6.054732 6.054807 18 H 3.435990 2.146517 2.715303 4.052107 4.853817 19 H 2.146422 3.435924 4.616615 4.853748 4.052009 6 7 8 9 10 6 C 0.000000 7 C 2.469517 0.000000 8 C 3.753563 2.826324 0.000000 9 H 3.916957 4.621272 2.684385 0.000000 10 H 3.396484 5.304035 4.601092 2.494679 0.000000 11 H 2.137988 4.601062 5.304065 4.307904 2.463638 12 H 1.089891 2.684342 4.621294 5.006661 4.307905 13 H 3.447483 1.085888 2.711410 4.960003 6.025615 14 H 4.249698 2.711590 1.085903 3.696799 5.561162 15 S 3.902728 2.368283 2.367752 4.401095 5.687488 16 O 3.952334 3.214702 3.213913 4.446429 5.357394 17 O 5.127691 3.103123 3.102609 5.512156 7.033797 18 H 4.616667 3.887383 1.083999 2.486455 4.779448 19 H 2.715181 1.083988 3.887374 5.556066 5.915282 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561281 3.696987 0.000000 14 H 6.025625 4.960122 2.184131 0.000000 15 S 5.687556 4.401316 2.479401 2.479498 0.000000 16 O 5.357599 4.447004 3.678018 3.677923 1.423927 17 O 7.033887 5.512421 2.737954 2.738027 1.425707 18 H 5.915338 5.556087 3.741248 1.796573 2.968631 19 H 4.779345 2.486278 1.796595 3.741457 2.969375 16 17 18 19 16 O 0.000000 17 O 2.567606 0.000000 18 H 3.604030 3.575140 0.000000 19 H 3.605259 3.575933 4.931024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052873 0.7011713 0.6546880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7149192106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176914894E-02 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03166 -0.99730 Alpha occ. eigenvalues -- -0.91012 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46678 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39889 -0.32946 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13078 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17579 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20425 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948757 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412564 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412695 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844516 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824324 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824311 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659573 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643916 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834111 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834127 Mulliken charges: 1 1 C 0.051161 2 C 0.051243 3 C -0.172181 4 C -0.125491 5 C -0.125530 6 C -0.172144 7 C -0.412564 8 C -0.412695 9 H 0.155490 10 H 0.150224 11 H 0.150227 12 H 0.155484 13 H 0.175676 14 H 0.175689 15 S 1.340427 16 O -0.643916 17 O -0.672860 18 H 0.165889 19 H 0.165873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051161 2 C 0.051243 3 C -0.016692 4 C 0.024733 5 C 0.024697 6 C -0.016661 7 C -0.071015 8 C -0.071118 15 S 1.340427 16 O -0.643916 17 O -0.672860 APT charges: 1 1 C 0.051161 2 C 0.051243 3 C -0.172181 4 C -0.125491 5 C -0.125530 6 C -0.172144 7 C -0.412564 8 C -0.412695 9 H 0.155490 10 H 0.150224 11 H 0.150227 12 H 0.155484 13 H 0.175676 14 H 0.175689 15 S 1.340427 16 O -0.643916 17 O -0.672860 18 H 0.165889 19 H 0.165873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051161 2 C 0.051243 3 C -0.016692 4 C 0.024733 5 C 0.024697 6 C -0.016661 7 C -0.071015 8 C -0.071118 15 S 1.340427 16 O -0.643916 17 O -0.672860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2203 Y= -0.0017 Z= -1.9535 Tot= 3.7665 N-N= 3.377149192106D+02 E-N=-6.035290333673D+02 KE=-3.434127105470D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.088 0.012 83.341 27.282 0.005 56.600 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058965 -0.000023065 -0.000010193 2 6 -0.000063694 0.000047166 -0.000019648 3 6 0.000004334 -0.000002129 0.000006733 4 6 -0.000005691 0.000004074 -0.000008270 5 6 -0.000004884 -0.000001700 -0.000000483 6 6 0.000003769 0.000000623 -0.000005353 7 6 0.000036132 0.000036332 0.000023650 8 6 0.000059911 -0.000047661 0.000011154 9 1 0.000002048 -0.000001072 -0.000001884 10 1 -0.000001934 0.000000963 0.000001592 11 1 -0.000001787 -0.000000988 0.000001254 12 1 0.000003941 0.000000764 -0.000003646 13 1 0.000007493 -0.000006770 -0.000002953 14 1 -0.000002564 0.000000209 0.000008551 15 16 0.000012304 0.000003618 -0.000018302 16 8 -0.000007157 -0.000002923 0.000010463 17 8 0.000000678 -0.000001464 0.000001087 18 1 0.000012861 -0.000005220 0.000004174 19 1 0.000003205 -0.000000756 0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063694 RMS 0.000019352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701778 -0.727394 -0.663405 2 6 0 0.701589 0.726839 -0.663783 3 6 0 1.843701 1.412932 -0.080730 4 6 0 2.896588 0.723100 0.425779 5 6 0 2.896726 -0.722507 0.426272 6 6 0 1.843988 -1.412879 -0.079789 7 6 0 -0.453851 -1.404974 -0.998206 8 6 0 -0.454298 1.403969 -0.998834 9 1 0 1.826067 2.502544 -0.080992 10 1 0 3.762456 1.232750 0.847148 11 1 0 3.762662 -1.231702 0.848050 12 1 0 1.826525 -2.502494 -0.079271 13 1 0 -1.125793 -1.095734 -1.794224 14 1 0 -1.125799 1.094338 -1.795096 15 16 0 -1.758914 0.000040 0.341484 16 8 0 -1.378602 0.000857 1.715911 17 8 0 -3.080346 -0.000174 -0.198279 18 1 0 -0.572922 2.454720 -0.759389 19 1 0 -0.572127 -2.455641 -0.758275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454232 0.000000 3 C 2.494893 1.454336 0.000000 4 C 2.847358 2.450548 1.356831 0.000000 5 C 2.450554 2.847358 2.434340 1.445607 0.000000 6 C 1.454352 2.494898 2.825811 2.434333 1.356823 7 C 1.380828 2.447755 3.749813 4.216857 3.704222 8 C 2.447802 1.380884 2.474630 3.704261 4.216893 9 H 3.469255 2.181107 1.089755 2.137581 3.435780 10 H 3.935947 3.450763 2.138935 1.089505 2.179370 11 H 3.450772 3.935948 3.396929 2.179369 1.089505 12 H 2.181112 3.469254 3.915463 3.435778 2.137582 13 H 2.180469 2.817622 4.248219 4.941268 4.609833 14 H 2.817706 2.180429 3.443615 4.609740 4.941266 15 S 2.755715 2.755516 3.892732 4.712072 4.712138 16 O 3.243374 3.243021 3.950331 4.523641 4.523810 17 O 3.879388 3.879210 5.124151 6.052794 6.052868 18 H 3.429274 2.149207 2.717714 4.054705 4.851703 19 H 2.149110 3.429206 4.610981 4.851635 4.054608 6 7 8 9 10 6 C 0.000000 7 C 2.474594 0.000000 8 C 3.749853 2.808944 0.000000 9 H 3.915465 4.616060 2.692465 0.000000 10 H 3.396923 5.304730 4.606298 2.494679 0.000000 11 H 2.138930 4.606264 5.304762 4.307913 2.464452 12 H 1.089755 2.692416 4.616081 5.005038 4.307914 13 H 3.443757 1.086637 2.707779 4.959461 6.024422 14 H 4.248299 2.707971 1.086655 3.692521 5.558385 15 S 3.892905 2.339236 2.338694 4.392391 5.679858 16 O 3.950731 3.193424 3.192632 4.444907 5.357498 17 O 5.124338 3.084124 3.083607 5.509105 7.031142 18 H 4.611034 3.868908 1.084197 2.493523 4.782225 19 H 2.717591 1.084185 3.868894 5.549202 5.913562 11 12 13 14 15 11 H 0.000000 12 H 2.494687 0.000000 13 H 5.558515 3.692725 0.000000 14 H 6.024428 4.959584 2.190072 0.000000 15 S 5.679929 4.392617 2.482501 2.482599 0.000000 16 O 5.357703 4.445479 3.686119 3.686025 1.426073 17 O 7.031232 5.509369 2.750921 2.751006 1.427420 18 H 5.913616 5.549223 3.739288 1.796942 2.940059 19 H 4.782123 2.493345 1.796965 3.739505 2.940800 16 17 18 19 16 O 0.000000 17 O 2.561260 0.000000 18 H 3.577383 3.553663 0.000000 19 H 3.578600 3.554445 4.910361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207449 0.7030253 0.6561413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0058487986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 7.582061 -1.175099 -1.257066 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369958665522E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=7.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989699 0.000950364 0.000629146 2 6 0.000985461 -0.000925629 0.000620070 3 6 -0.000519121 -0.000141925 -0.000486912 4 6 0.000225811 -0.000523680 -0.000010805 5 6 0.000226485 0.000526157 -0.000003347 6 6 -0.000519790 0.000140040 -0.000498773 7 6 -0.003521126 0.002041856 0.002799122 8 6 -0.003497723 -0.002052901 0.002788333 9 1 -0.000016189 -0.000017738 -0.000017424 10 1 -0.000016915 0.000005603 -0.000002890 11 1 -0.000016742 -0.000005632 -0.000003255 12 1 -0.000014290 0.000017425 -0.000019215 13 1 0.000371126 -0.000219044 -0.000131163 14 1 0.000361181 0.000212743 -0.000119390 15 16 0.005044134 0.000004205 -0.005418883 16 8 -0.000324145 -0.000004402 -0.001228264 17 8 0.000668937 -0.000001775 0.000508321 18 1 -0.000208450 -0.000207825 0.000298678 19 1 -0.000218343 0.000202157 0.000296653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418883 RMS 0.001406192 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 = 0.000004796 at pt 43 Maximum DWI gradient std dev = 0.054688734 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.24430 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704703 -0.724073 -0.661141 2 6 0 0.704535 0.723539 -0.661544 3 6 0 1.842235 1.412178 -0.082443 4 6 0 2.897188 0.721486 0.425607 5 6 0 2.897321 -0.720890 0.426101 6 6 0 1.842522 -1.412118 -0.081531 7 6 0 -0.466957 -1.396130 -0.985953 8 6 0 -0.467361 1.395126 -0.986618 9 1 0 1.825129 2.501625 -0.081997 10 1 0 3.761762 1.233204 0.847009 11 1 0 3.761968 -1.232159 0.847896 12 1 0 1.825618 -2.501567 -0.080360 13 1 0 -1.114919 -1.101286 -1.807320 14 1 0 -1.115088 1.099815 -1.808009 15 16 0 -1.750957 0.000041 0.332946 16 8 0 -1.379664 0.000840 1.712172 17 8 0 -3.078333 -0.000181 -0.196678 18 1 0 -0.584582 2.445172 -0.742713 19 1 0 -0.583965 -2.446067 -0.741511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447612 0.000000 3 C 2.488461 1.450498 0.000000 4 C 2.842121 2.447372 1.359446 0.000000 5 C 2.447382 2.842122 2.433475 1.442376 0.000000 6 C 1.450512 2.488465 2.824296 2.433469 1.359443 7 C 1.389227 2.443487 3.746371 4.218326 3.710554 8 C 2.443497 1.389259 2.480334 3.710573 4.218338 9 H 3.463509 2.180183 1.089581 2.139127 3.434000 10 H 3.930783 3.447046 2.140209 1.089460 2.177821 11 H 3.447058 3.930784 3.397561 2.177821 1.089460 12 H 2.180192 3.463511 3.913780 3.433997 2.139126 13 H 2.183355 2.820141 4.247053 4.940188 4.607704 14 H 2.820197 2.183344 3.438154 4.607659 4.940206 15 S 2.746419 2.746252 3.883003 4.704712 4.704774 16 O 3.240787 3.240479 3.948816 4.523941 4.524098 17 O 3.879577 3.879428 5.120527 6.051024 6.051092 18 H 3.422430 2.152308 2.718911 4.056943 4.849095 19 H 2.152298 3.422430 4.605091 4.849121 4.056957 6 7 8 9 10 6 C 0.000000 7 C 2.480308 0.000000 8 C 3.746379 2.791256 0.000000 9 H 3.913781 4.611213 2.701516 0.000000 10 H 3.397557 5.306148 4.612362 2.494491 0.000000 11 H 2.140209 4.612342 5.306156 4.307805 2.465363 12 H 1.089581 2.701479 4.611211 5.003192 4.307804 13 H 3.438229 1.086936 2.706466 4.959999 6.023065 14 H 4.247115 2.706582 1.086942 3.686335 5.554329 15 S 3.883178 2.310291 2.309791 4.383890 5.672303 16 O 3.949215 3.172449 3.171718 4.443384 5.357377 17 O 5.120707 3.064460 3.063995 5.506008 7.028330 18 H 4.605071 3.850792 1.084355 2.499288 4.784014 19 H 2.718908 1.084348 3.850771 5.542413 5.911494 11 12 13 14 15 11 H 0.000000 12 H 2.494495 0.000000 13 H 5.554397 3.686453 0.000000 14 H 6.023089 4.960087 2.201101 0.000000 15 S 5.672375 4.384148 2.489619 2.489482 0.000000 16 O 5.357578 4.443989 3.697511 3.697217 1.428328 17 O 7.028416 5.506288 2.767959 2.767799 1.429136 18 H 5.911455 5.542382 3.740589 1.796184 2.914814 19 H 4.784028 2.499258 1.796189 3.740693 2.915436 16 17 18 19 16 O 0.000000 17 O 2.555227 0.000000 18 H 3.554345 3.535067 0.000000 19 H 3.555425 3.535686 4.891238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360270 0.7047389 0.6575575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2811795689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000054 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263485227475E-02 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002104656 0.001976810 0.001448963 2 6 0.002106815 -0.001973825 0.001446639 3 6 -0.001055705 -0.000385519 -0.001122379 4 6 0.000483025 -0.001129190 -0.000034960 5 6 0.000482465 0.001129857 -0.000036897 6 6 -0.001056048 0.000385738 -0.001125383 7 6 -0.008002692 0.004966263 0.006709829 8 6 -0.007993846 -0.004961249 0.006709448 9 1 -0.000045633 -0.000042671 -0.000039770 10 1 -0.000036250 0.000017577 -0.000003691 11 1 -0.000036192 -0.000017617 -0.000004033 12 1 -0.000045421 0.000042724 -0.000040529 13 1 0.000714999 -0.000394015 -0.000446371 14 1 0.000712026 0.000392652 -0.000449140 15 16 0.011923369 -0.000000303 -0.012775768 16 8 -0.000758336 -0.000006452 -0.002865075 17 8 0.001574947 -0.000001931 0.001175332 18 1 -0.000535252 -0.000452973 0.000726387 19 1 -0.000536925 0.000454125 0.000727399 ------------------------------------------------------------------- Cartesian Forces: Max 0.012775768 RMS 0.003292781 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 = 0.000005535 at pt 69 Maximum DWI gradient std dev = 0.025517393 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.48856 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708104 -0.720711 -0.658647 2 6 0 0.707939 0.720181 -0.659052 3 6 0 1.840592 1.411446 -0.084350 4 6 0 2.897946 0.719608 0.425503 5 6 0 2.898078 -0.719011 0.425995 6 6 0 1.840878 -1.411386 -0.083441 7 6 0 -0.480502 -1.387364 -0.973979 8 6 0 -0.480898 1.386368 -0.974647 9 1 0 1.824188 2.500716 -0.082787 10 1 0 3.761002 1.233669 0.847021 11 1 0 3.761210 -1.232624 0.847902 12 1 0 1.824680 -2.500657 -0.081162 13 1 0 -1.102836 -1.108080 -1.820584 14 1 0 -1.103012 1.106605 -1.821275 15 16 0 -1.743190 0.000040 0.324619 16 8 0 -1.380631 0.000832 1.708495 17 8 0 -3.076287 -0.000183 -0.195171 18 1 0 -0.595454 2.436151 -0.727621 19 1 0 -0.594862 -2.437028 -0.726397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440892 0.000000 3 C 2.481620 1.446040 0.000000 4 C 2.836426 2.443848 1.362567 0.000000 5 C 2.443857 2.836426 2.432607 1.438619 0.000000 6 C 1.446053 2.481624 2.822832 2.432602 1.362564 7 C 1.398801 2.439942 3.743295 4.220403 3.717718 8 C 2.439951 1.398834 2.486477 3.717737 4.220414 9 H 3.457579 2.179082 1.089395 2.140948 3.432017 10 H 3.925153 3.442836 2.141736 1.089404 2.175973 11 H 3.442848 3.925153 3.398378 2.175973 1.089404 12 H 2.179091 3.457580 3.912136 3.432014 2.140947 13 H 2.186243 2.823225 4.245738 4.938786 4.604976 14 H 2.823283 2.186235 3.431419 4.604936 4.938807 15 S 2.737724 2.737562 3.873346 4.697669 4.697731 16 O 3.238333 3.238034 3.947201 4.524260 4.524415 17 O 3.880153 3.880010 5.116705 6.049363 6.049430 18 H 3.416109 2.155943 2.719952 4.059564 4.846715 19 H 2.155935 3.416109 4.599393 4.846746 4.059585 6 7 8 9 10 6 C 0.000000 7 C 2.486452 0.000000 8 C 3.743303 2.773732 0.000000 9 H 3.912137 4.606841 2.711200 0.000000 10 H 3.398374 5.308127 4.619037 2.494233 0.000000 11 H 2.141735 4.619017 5.308133 4.307675 2.466294 12 H 1.089394 2.711163 4.606839 5.001373 4.307674 13 H 3.431489 1.087216 2.706416 4.960929 6.021364 14 H 4.245801 2.706531 1.087231 3.678910 5.549286 15 S 3.873523 2.281585 2.281091 4.375561 5.664880 16 O 3.947596 3.151664 3.150948 4.441730 5.357090 17 O 5.116883 3.044489 3.044035 5.502888 7.025459 18 H 4.599372 3.833168 1.084523 2.504925 4.785830 19 H 2.719957 1.084514 3.833142 5.536006 5.909587 11 12 13 14 15 11 H 0.000000 12 H 2.494237 0.000000 13 H 5.549349 3.679022 0.000000 14 H 6.021391 4.961018 2.214685 0.000000 15 S 5.664954 4.375824 2.497975 2.497833 0.000000 16 O 5.357291 4.442335 3.709616 3.709323 1.430581 17 O 7.025544 5.503167 2.786380 2.786217 1.430850 18 H 5.909544 5.535976 3.743472 1.794822 2.891218 19 H 4.785851 2.504907 1.794822 3.743569 2.891815 16 17 18 19 16 O 0.000000 17 O 2.549352 0.000000 18 H 3.532978 3.517635 0.000000 19 H 3.534020 3.518222 4.873180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511485 0.7063736 0.6589231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5456200539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607391863980E-03 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003433825 0.003031158 0.002539957 2 6 0.003436550 -0.003027644 0.002538969 3 6 -0.001727645 -0.000671610 -0.001967417 4 6 0.000842308 -0.001955444 -0.000061368 5 6 0.000841842 0.001956120 -0.000064193 6 6 -0.001728018 0.000671048 -0.001969744 7 6 -0.013401253 0.008530758 0.011351643 8 6 -0.013395564 -0.008524220 0.011351140 9 1 -0.000077471 -0.000073178 -0.000057924 10 1 -0.000066733 0.000036095 0.000007267 11 1 -0.000066628 -0.000036129 0.000006877 12 1 -0.000077322 0.000073209 -0.000058591 13 1 0.001153957 -0.000665328 -0.000858369 14 1 0.001153814 0.000665417 -0.000858433 15 16 0.019859552 -0.000000676 -0.021306344 16 8 -0.001189349 -0.000008576 -0.004801069 17 8 0.002726771 -0.000002287 0.001875251 18 1 -0.000858539 -0.000734850 0.001165536 19 1 -0.000860097 0.000736137 0.001166812 ------------------------------------------------------------------- Cartesian Forces: Max 0.021306344 RMS 0.005516883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003317 at pt 70 Maximum DWI gradient std dev = 0.010987105 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.73287 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711638 -0.717603 -0.655953 2 6 0 0.711476 0.717076 -0.656359 3 6 0 1.838847 1.410749 -0.086407 4 6 0 2.898813 0.717568 0.425425 5 6 0 2.898944 -0.716969 0.425914 6 6 0 1.839133 -1.410689 -0.085500 7 6 0 -0.494266 -1.378559 -0.962113 8 6 0 -0.494656 1.377569 -0.962780 9 1 0 1.823287 2.499841 -0.083438 10 1 0 3.760162 1.234166 0.847178 11 1 0 3.760371 -1.233121 0.848056 12 1 0 1.823780 -2.499782 -0.081820 13 1 0 -1.090027 -1.115811 -1.833305 14 1 0 -1.090202 1.114336 -1.833994 15 16 0 -1.735533 0.000040 0.316395 16 8 0 -1.381510 0.000826 1.704772 17 8 0 -3.074145 -0.000184 -0.193764 18 1 0 -0.605774 2.427414 -0.713514 19 1 0 -0.605199 -2.428277 -0.712278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434679 0.000000 3 C 2.474846 1.441178 0.000000 4 C 2.830693 2.440225 1.366016 0.000000 5 C 2.440234 2.830692 2.431761 1.434537 0.000000 6 C 1.441190 2.474848 2.821438 2.431757 1.366013 7 C 1.408830 2.437003 3.740389 4.222794 3.725345 8 C 2.437013 1.408864 2.492863 3.725365 4.222805 9 H 3.451881 2.177755 1.089208 2.142941 3.429920 10 H 3.919477 3.438385 2.143412 1.089344 2.173957 11 H 3.438396 3.919476 3.399342 2.173956 1.089345 12 H 2.177763 3.451882 3.910562 3.429917 2.142940 13 H 2.188773 2.826674 4.244226 4.937001 4.601634 14 H 2.826732 2.188763 3.423631 4.601591 4.937019 15 S 2.729308 2.729147 3.863747 4.690831 4.690893 16 O 3.235805 3.235513 3.945491 4.524556 4.524709 17 O 3.880781 3.880642 5.112704 6.047709 6.047774 18 H 3.410282 2.159554 2.720854 4.062375 4.844430 19 H 2.159547 3.410280 4.593822 4.844462 4.062398 6 7 8 9 10 6 C 0.000000 7 C 2.492836 0.000000 8 C 3.740398 2.756128 0.000000 9 H 3.910563 4.602728 2.721322 0.000000 10 H 3.399338 5.310369 4.626012 2.493885 0.000000 11 H 2.143411 4.625991 5.310375 4.307550 2.467288 12 H 1.089207 2.721285 4.602726 4.999624 4.307549 13 H 3.423705 1.087632 2.707254 4.962094 6.019278 14 H 4.244289 2.707369 1.087649 3.670489 5.543381 15 S 3.863925 2.252967 2.252477 4.367387 5.657514 16 O 3.945883 3.130844 3.130138 4.439988 5.356620 17 O 5.112880 3.024244 3.023798 5.499740 7.022459 18 H 4.593802 3.815713 1.084738 2.510494 4.787588 19 H 2.720864 1.084727 3.815683 5.529859 5.907772 11 12 13 14 15 11 H 0.000000 12 H 2.493889 0.000000 13 H 5.543448 3.670606 0.000000 14 H 6.019303 4.962183 2.230147 0.000000 15 S 5.657589 4.367653 2.506593 2.506448 0.000000 16 O 5.356820 4.440590 3.721536 3.721241 1.432803 17 O 7.022544 5.500017 2.805252 2.805091 1.432531 18 H 5.907728 5.529832 3.747383 1.792852 2.868661 19 H 4.787613 2.510484 1.792855 3.747478 2.869241 16 17 18 19 16 O 0.000000 17 O 2.543513 0.000000 18 H 3.512578 3.500890 0.000000 19 H 3.513593 3.501455 4.855692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662700 0.7079790 0.6602591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8074205150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246877585647E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004654557 0.003725898 0.003773699 2 6 0.004657035 -0.003721222 0.003773278 3 6 -0.002407731 -0.000908956 -0.002889357 4 6 0.001249789 -0.002831747 -0.000102414 5 6 0.001249272 0.002832509 -0.000105832 6 6 -0.002408244 0.000907758 -0.002891564 7 6 -0.018863235 0.012199546 0.016062527 8 6 -0.018856686 -0.012190386 0.016063883 9 1 -0.000104192 -0.000098885 -0.000068973 10 1 -0.000101211 0.000058316 0.000025066 11 1 -0.000101076 -0.000058334 0.000024650 12 1 -0.000104070 0.000098904 -0.000069627 13 1 0.001601350 -0.000977474 -0.001203168 14 1 0.001601258 0.000977674 -0.001203024 15 16 0.027745712 -0.000001743 -0.029893956 16 8 -0.001512918 -0.000010780 -0.006932738 17 8 0.004050828 -0.000002706 0.002478595 18 1 -0.001174301 -0.001011155 0.001578810 19 1 -0.001176137 0.001012784 0.001580145 ------------------------------------------------------------------- Cartesian Forces: Max 0.029893956 RMS 0.007757033 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 = 0.000002988 at pt 13 Maximum DWI gradient std dev = 0.007489580 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.97719 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715018 -0.714967 -0.653097 2 6 0 0.714857 0.714443 -0.653503 3 6 0 1.837090 1.410105 -0.088559 4 6 0 2.899742 0.715470 0.425335 5 6 0 2.899874 -0.714871 0.425822 6 6 0 1.837376 -1.410046 -0.087654 7 6 0 -0.508065 -1.369613 -0.950211 8 6 0 -0.508450 1.368631 -0.950876 9 1 0 1.822446 2.499029 -0.083989 10 1 0 3.759261 1.234707 0.847441 11 1 0 3.759471 -1.233663 0.848315 12 1 0 1.822941 -2.498969 -0.082377 13 1 0 -1.076989 -1.124127 -1.844847 14 1 0 -1.077165 1.122654 -1.845534 15 16 0 -1.727918 0.000039 0.308169 16 8 0 -1.382292 0.000821 1.700890 17 8 0 -3.071854 -0.000186 -0.192448 18 1 0 -0.615952 2.418742 -0.699837 19 1 0 -0.615393 -2.419591 -0.698590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429410 0.000000 3 C 2.468538 1.436146 0.000000 4 C 2.825277 2.436723 1.369611 0.000000 5 C 2.436732 2.825276 2.430971 1.430342 0.000000 6 C 1.436158 2.468541 2.820151 2.430967 1.369608 7 C 1.418721 2.434515 3.737516 4.225263 3.733121 8 C 2.434528 1.418757 2.499374 3.733143 4.225275 9 H 3.446745 2.176200 1.089032 2.145008 3.427814 10 H 3.914110 3.433934 2.145134 1.089290 2.171904 11 H 3.433945 3.914110 3.400410 2.171903 1.089290 12 H 2.176208 3.446746 3.909104 3.427812 2.145007 13 H 2.190654 2.830256 4.242492 4.934798 4.597702 14 H 2.830313 2.190642 3.415036 4.597655 4.934814 15 S 2.720882 2.720723 3.854213 4.684101 4.684164 16 O 3.233004 3.232716 3.943682 4.524774 4.524926 17 O 3.881173 3.881037 5.108566 6.045973 6.046037 18 H 3.404967 2.162830 2.721843 4.065373 4.842280 19 H 2.162824 3.404963 4.588397 4.842313 4.065399 6 7 8 9 10 6 C 0.000000 7 C 2.499346 0.000000 8 C 3.737526 2.738244 0.000000 9 H 3.909105 4.598697 2.731734 0.000000 10 H 3.400406 5.312636 4.633059 2.493456 0.000000 11 H 2.145133 4.633038 5.312643 4.307463 2.468370 12 H 1.089031 2.731696 4.598696 4.997998 4.307463 13 H 3.415113 1.088261 2.708553 4.963326 6.016795 14 H 4.242554 2.708667 1.088280 3.661310 5.536757 15 S 3.854392 2.224299 2.223811 4.359337 5.650163 16 O 3.944071 3.109774 3.109078 4.438151 5.355970 17 O 5.108741 3.003756 3.003317 5.496545 7.019292 18 H 4.588378 3.798153 1.085040 2.516248 4.789415 19 H 2.721856 1.085028 3.798120 5.523913 5.906074 11 12 13 14 15 11 H 0.000000 12 H 2.493459 0.000000 13 H 5.536828 3.661431 0.000000 14 H 6.016818 4.963415 2.246782 0.000000 15 S 5.650240 4.359606 2.514545 2.514394 0.000000 16 O 5.356170 4.438750 3.732421 3.732122 1.434967 17 O 7.019377 5.496822 2.823677 2.823517 1.434149 18 H 5.906028 5.523888 3.751737 1.790302 2.846518 19 H 4.789444 2.516245 1.790308 3.751828 2.847084 16 17 18 19 16 O 0.000000 17 O 2.537587 0.000000 18 H 3.492436 3.484266 0.000000 19 H 3.493426 3.484811 4.838334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815480 0.7095981 0.6615821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0734325953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651973774785E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.52D-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 0.005337392 0.003812167 0.004954905 2 6 0.005339425 -0.003806508 0.004954675 3 6 -0.002922952 -0.001034719 -0.003705928 4 6 0.001613629 -0.003530276 -0.000188475 5 6 0.001613040 0.003531124 -0.000192325 6 6 -0.002923608 0.001033034 -0.003708138 7 6 -0.023437332 0.015514299 0.020262411 8 6 -0.023428798 -0.015501761 0.020264676 9 1 -0.000118915 -0.000112721 -0.000074539 10 1 -0.000132811 0.000081139 0.000043545 11 1 -0.000132648 -0.000081147 0.000043124 12 1 -0.000118816 0.000112750 -0.000075194 13 1 0.001951351 -0.001256128 -0.001364615 14 1 0.001951032 0.001256316 -0.001364271 15 16 0.034584557 -0.000003463 -0.037537854 16 8 -0.001662933 -0.000012937 -0.009108512 17 8 0.005429429 -0.000003181 0.002900885 18 1 -0.001469441 -0.001258597 0.001947113 19 1 -0.001471601 0.001260608 0.001948517 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537854 RMS 0.009707099 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 = 0.000005117 at pt 27 Maximum DWI gradient std dev = 0.005919348 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22151 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718035 -0.712890 -0.650104 2 6 0 0.717875 0.712370 -0.650511 3 6 0 1.835395 1.409534 -0.090755 4 6 0 2.900698 0.713406 0.425199 5 6 0 2.900829 -0.712807 0.425684 6 6 0 1.835680 -1.409476 -0.089851 7 6 0 -0.521760 -1.360478 -0.938180 8 6 0 -0.522140 1.359503 -0.938844 9 1 0 1.821689 2.498303 -0.084478 10 1 0 3.758322 1.235297 0.847768 11 1 0 3.758534 -1.234252 0.848640 12 1 0 1.822184 -2.498243 -0.082870 13 1 0 -1.064173 -1.132727 -1.854745 14 1 0 -1.064352 1.131254 -1.855429 15 16 0 -1.720298 0.000038 0.299865 16 8 0 -1.382969 0.000815 1.696760 17 8 0 -3.069378 -0.000187 -0.191216 18 1 0 -0.626287 2.409988 -0.686180 19 1 0 -0.625742 -2.410822 -0.684922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425260 0.000000 3 C 2.462935 1.431158 0.000000 4 C 2.820393 2.433489 1.373199 0.000000 5 C 2.433497 2.820392 2.430266 1.426214 0.000000 6 C 1.431169 2.462937 2.819011 2.430262 1.373196 7 C 1.428093 2.432313 3.734605 4.227649 3.740818 8 C 2.432328 1.428130 2.505939 3.740839 4.227662 9 H 3.442346 2.174478 1.088873 2.147065 3.425789 10 H 3.909271 3.429666 2.146820 1.089244 2.169921 11 H 3.429677 3.909270 3.401549 2.169921 1.089245 12 H 2.174485 3.442346 3.907807 3.425787 2.147064 13 H 2.191732 2.833771 4.240547 4.932196 4.593248 14 H 2.833828 2.191717 3.405883 4.593200 4.932210 15 S 2.712227 2.712069 3.844764 4.677414 4.677477 16 O 3.229763 3.229480 3.941772 4.524871 4.525022 17 O 3.881111 3.880977 5.104332 6.044088 6.044152 18 H 3.400127 2.165629 2.723107 4.068559 4.840313 19 H 2.165623 3.400121 4.583160 4.840347 4.068588 6 7 8 9 10 6 C 0.000000 7 C 2.505910 0.000000 8 C 3.734616 2.719981 0.000000 9 H 3.907808 4.594644 2.742324 0.000000 10 H 3.401545 5.314768 4.640019 2.492953 0.000000 11 H 2.146820 4.639997 5.314775 4.307440 2.469549 12 H 1.088872 2.742287 4.594644 4.996546 4.307440 13 H 3.405964 1.089116 2.709960 4.964516 6.013949 14 H 4.240609 2.710071 1.089136 3.651619 5.529583 15 S 3.844943 2.195508 2.195023 4.351404 5.642813 16 O 3.942158 3.088318 3.087632 4.436225 5.355148 17 O 5.104505 2.983070 2.982638 5.493304 7.015939 18 H 4.583142 3.780323 1.085451 2.522386 4.791418 19 H 2.723124 1.085438 3.780286 5.518149 5.904519 11 12 13 14 15 11 H 0.000000 12 H 2.492956 0.000000 13 H 5.529656 3.651744 0.000000 14 H 6.013970 4.964605 2.263981 0.000000 15 S 5.642891 4.351675 2.521111 2.520954 0.000000 16 O 5.355348 4.436821 3.741622 3.741317 1.437047 17 O 7.016024 5.493578 2.840919 2.840756 1.435681 18 H 5.904473 5.518126 3.756077 1.787233 2.824358 19 H 4.791451 2.522390 1.787242 3.756164 2.824909 16 17 18 19 16 O 0.000000 17 O 2.531487 0.000000 18 H 3.472043 3.467366 0.000000 19 H 3.473010 3.467891 4.820810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971016 0.7112615 0.6629038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3485696183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593483486E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-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 0.005335786 0.003365808 0.005967801 2 6 0.005337341 -0.003359425 0.005967457 3 6 -0.003191796 -0.001030698 -0.004308618 4 6 0.001875423 -0.003932318 -0.000334286 5 6 0.001874808 0.003933199 -0.000338369 6 6 -0.003192563 0.001028721 -0.004310855 7 6 -0.026668334 0.018203251 0.023654312 8 6 -0.026657072 -0.018186775 0.023656415 9 1 -0.000119766 -0.000112985 -0.000077885 10 1 -0.000156771 0.000101715 0.000057540 11 1 -0.000156594 -0.000101712 0.000057122 12 1 -0.000119690 0.000113025 -0.000078532 13 1 0.002147060 -0.001457468 -0.001319030 14 1 0.002146438 0.001457632 -0.001318539 15 16 0.039885493 -0.000005760 -0.043722258 16 8 -0.001626889 -0.000014929 -0.011196934 17 8 0.006753291 -0.000003679 0.003117975 18 1 -0.001731846 -0.001464112 0.002262595 19 1 -0.001734321 0.001466510 0.002264089 ------------------------------------------------------------------- Cartesian Forces: Max 0.043722258 RMS 0.011219638 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 = 0.000005483 at pt 28 Maximum DWI gradient std dev = 0.004699125 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46583 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720576 -0.711356 -0.646982 2 6 0 0.720416 0.710839 -0.647389 3 6 0 1.833804 1.409054 -0.092958 4 6 0 2.901654 0.711439 0.424993 5 6 0 2.901784 -0.710839 0.425475 6 6 0 1.834089 -1.408997 -0.092055 7 6 0 -0.535255 -1.351158 -0.925975 8 6 0 -0.535629 1.350192 -0.926639 9 1 0 1.821037 2.497683 -0.084938 10 1 0 3.757369 1.235930 0.848122 11 1 0 3.757582 -1.234886 0.848991 12 1 0 1.821533 -2.497623 -0.083333 13 1 0 -1.051954 -1.141384 -1.862721 14 1 0 -1.052136 1.139913 -1.863401 15 16 0 -1.712656 0.000037 0.291447 16 8 0 -1.383532 0.000809 1.692328 17 8 0 -3.066699 -0.000189 -0.190070 18 1 0 -0.636940 2.401083 -0.672287 19 1 0 -0.636411 -2.401903 -0.671020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422196 0.000000 3 C 2.458121 1.426369 0.000000 4 C 2.816128 2.430596 1.376678 0.000000 5 C 2.430604 2.816127 2.429671 1.422278 0.000000 6 C 1.426380 2.458123 2.818051 2.429667 1.376675 7 C 1.436765 2.430258 3.731639 4.229865 3.748288 8 C 2.430276 1.436803 2.512509 3.748310 4.229879 9 H 3.438727 2.172678 1.088734 2.149053 3.423909 10 H 3.905045 3.425690 2.148419 1.089210 2.168079 11 H 3.425700 3.905044 3.402735 2.168079 1.089211 12 H 2.172684 3.438728 3.906708 3.423906 2.149053 13 H 2.191987 2.837087 4.238442 4.929259 4.588383 14 H 2.837143 2.191970 3.396403 4.588332 4.929272 15 S 2.703210 2.703053 3.835423 4.670737 4.670800 16 O 3.225961 3.225681 3.939752 4.524815 4.524963 17 O 3.880461 3.880328 5.100032 6.042015 6.042079 18 H 3.395698 2.167939 2.724761 4.071924 4.838565 19 H 2.167934 3.395689 4.578155 4.838599 4.071956 6 7 8 9 10 6 C 0.000000 7 C 2.512481 0.000000 8 C 3.731651 2.701350 0.000000 9 H 3.906709 4.590538 2.753012 0.000000 10 H 3.402731 5.316678 4.646791 2.492389 0.000000 11 H 2.148419 4.646770 5.316686 4.307493 2.470817 12 H 1.088733 2.752976 4.590540 4.995307 4.307493 13 H 3.396486 1.090172 2.711235 4.965622 6.010814 14 H 4.238503 2.711340 1.090193 3.641648 5.522039 15 S 3.835603 2.166592 2.166113 4.343604 5.635468 16 O 3.940134 3.066415 3.065741 4.434221 5.354164 17 O 5.100203 2.962243 2.961820 5.490026 7.012399 18 H 4.578140 3.762181 1.085970 2.529024 4.793660 19 H 2.724781 1.085955 3.762142 5.512575 5.903129 11 12 13 14 15 11 H 0.000000 12 H 2.492392 0.000000 13 H 5.522115 3.641775 0.000000 14 H 6.010834 4.965710 2.281297 0.000000 15 S 5.635547 4.343876 2.525828 2.525663 0.000000 16 O 5.354363 4.434814 3.748723 3.748412 1.439025 17 O 7.012484 5.490299 2.856446 2.856279 1.437112 18 H 5.903082 5.512556 3.760112 1.783730 2.801958 19 H 4.793697 2.529037 1.783741 3.760193 2.802492 16 17 18 19 16 O 0.000000 17 O 2.525169 0.000000 18 H 3.451104 3.449980 0.000000 19 H 3.452047 3.450484 4.802986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129990 0.7129867 0.6642299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6356354174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167689161919E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-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 0.004758165 0.002627300 0.006790823 2 6 0.004759383 -0.002620434 0.006790165 3 6 -0.003232127 -0.000913771 -0.004677520 4 6 0.002022381 -0.004039983 -0.000536939 5 6 0.002021771 0.004040834 -0.000541079 6 6 -0.003232972 0.000911670 -0.004679778 7 6 -0.028559704 0.020163202 0.026183953 8 6 -0.028545336 -0.020142462 0.026184910 9 1 -0.000108824 -0.000101871 -0.000081978 10 1 -0.000171581 0.000118020 0.000064084 11 1 -0.000171398 -0.000118011 0.000063679 12 1 -0.000108772 0.000101925 -0.000082605 13 1 0.002184107 -0.001573648 -0.001109198 14 1 0.002183203 0.001573806 -0.001108673 15 16 0.043585308 -0.000008447 -0.048341145 16 8 -0.001422729 -0.000016719 -0.013107214 17 8 0.007945217 -0.000004193 0.003138955 18 1 -0.001951666 -0.001620890 0.002523985 19 1 -0.001954428 0.001623672 0.002525574 ------------------------------------------------------------------- Cartesian Forces: Max 0.048341145 RMS 0.012282596 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 = 0.000004988 at pt 29 Maximum DWI gradient std dev = 0.003792121 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71015 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722587 -0.710298 -0.643724 2 6 0 0.722428 0.709784 -0.644131 3 6 0 1.832338 1.408677 -0.095139 4 6 0 2.902591 0.709606 0.424696 5 6 0 2.902721 -0.709005 0.425176 6 6 0 1.832623 -1.408621 -0.094237 7 6 0 -0.548486 -1.341695 -0.913581 8 6 0 -0.548853 1.340739 -0.914245 9 1 0 1.820505 2.497184 -0.085398 10 1 0 3.756421 1.236598 0.848465 11 1 0 3.756634 -1.235554 0.849332 12 1 0 1.821001 -2.497123 -0.083797 13 1 0 -1.040620 -1.149951 -1.868653 14 1 0 -1.040807 1.148480 -1.869330 15 16 0 -1.704994 0.000035 0.282899 16 8 0 -1.383964 0.000803 1.687562 17 8 0 -3.063810 -0.000190 -0.189020 18 1 0 -0.647981 2.392018 -0.658001 19 1 0 -0.647468 -2.392821 -0.656726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420082 0.000000 3 C 2.454088 1.421881 0.000000 4 C 2.812484 2.428066 1.379989 0.000000 5 C 2.428073 2.812484 2.429203 1.418611 0.000000 6 C 1.421891 2.454090 2.817298 2.429199 1.379986 7 C 1.444683 2.428249 3.728635 4.231873 3.755449 8 C 2.428270 1.444721 2.519052 3.755470 4.231887 9 H 3.435854 2.170888 1.088615 2.150939 3.422211 10 H 3.901434 3.422060 2.149906 1.089187 2.166414 11 H 3.422069 3.901433 3.403953 2.166414 1.089187 12 H 2.170893 3.435854 3.905833 3.422208 2.150939 13 H 2.191493 2.840142 4.236251 4.926085 4.583233 14 H 2.840198 2.191475 3.386801 4.583182 4.926097 15 S 2.693761 2.693604 3.826213 4.664058 4.664121 16 O 3.221508 3.221231 3.937604 4.524575 4.524723 17 O 3.879151 3.879019 5.095684 6.039735 6.039798 18 H 3.391610 2.169821 2.726859 4.075452 4.837056 19 H 2.169816 3.391598 4.573424 4.837090 4.075487 6 7 8 9 10 6 C 0.000000 7 C 2.519024 0.000000 8 C 3.728649 2.682434 0.000000 9 H 3.905833 4.586392 2.763731 0.000000 10 H 3.403949 5.318329 4.653319 2.491776 0.000000 11 H 2.149906 4.653299 5.318337 4.307626 2.472152 12 H 1.088614 2.763698 4.586397 4.994307 4.307626 13 H 3.386885 1.091386 2.712244 4.966652 6.007491 14 H 4.236310 2.712344 1.091407 3.631601 5.514306 15 S 3.826392 2.137596 2.137125 4.335959 5.628144 16 O 3.937984 3.044055 3.043393 4.432147 5.353020 17 O 5.095854 2.941340 2.940928 5.486725 7.008679 18 H 4.573410 3.743772 1.086588 2.536210 4.796165 19 H 2.726884 1.086572 3.743730 5.507218 5.901909 11 12 13 14 15 11 H 0.000000 12 H 2.491779 0.000000 13 H 5.514383 3.631729 0.000000 14 H 6.007511 4.966739 2.298432 0.000000 15 S 5.628224 4.336232 2.528445 2.528272 0.000000 16 O 5.353219 4.432736 3.753502 3.753185 1.440881 17 O 7.008763 5.486996 2.869916 2.869743 1.438433 18 H 5.901861 5.507203 3.763693 1.779892 2.779235 19 H 4.796206 2.536230 1.779905 3.763767 2.779752 16 17 18 19 16 O 0.000000 17 O 2.518620 0.000000 18 H 3.429467 3.432030 0.000000 19 H 3.430386 3.432513 4.784839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292717 0.7147831 0.6655625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9359650244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225457271851E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003804943 0.001822169 0.007449252 2 6 0.003806069 -0.001814945 0.007448197 3 6 -0.003106705 -0.000716425 -0.004840713 4 6 0.002066078 -0.003914300 -0.000785426 5 6 0.002065537 0.003915023 -0.000789487 6 6 -0.003107612 0.000714383 -0.004842946 7 6 -0.029315270 0.021382640 0.027908655 8 6 -0.029297660 -0.021357507 0.027907634 9 1 -0.000089840 -0.000082961 -0.000088847 10 1 -0.000177377 0.000129057 0.000062083 11 1 -0.000177212 -0.000129038 0.000061683 12 1 -0.000089813 0.000083006 -0.000089444 13 1 0.002087535 -0.001617289 -0.000797832 14 1 0.002086438 0.001617497 -0.000797387 15 16 0.045811580 -0.000011496 -0.051473649 16 8 -0.001076804 -0.000018261 -0.014780283 17 8 0.008956505 -0.000004688 0.002981428 18 1 -0.002121689 -0.001726624 0.002732682 19 1 -0.002124704 0.001729758 0.002734399 ------------------------------------------------------------------- Cartesian Forces: Max 0.051473649 RMS 0.012940672 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003170966 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.95447 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724055 -0.709629 -0.640314 2 6 0 0.723896 0.709118 -0.640722 3 6 0 1.831003 1.408410 -0.097283 4 6 0 2.903497 0.707928 0.424291 5 6 0 2.903628 -0.707328 0.424770 6 6 0 1.831287 -1.408356 -0.096382 7 6 0 -0.561411 -1.332152 -0.900994 8 6 0 -0.561770 1.331209 -0.901659 9 1 0 1.820100 2.496810 -0.085890 10 1 0 3.755494 1.237288 0.848765 11 1 0 3.755708 -1.236243 0.849629 12 1 0 1.820596 -2.496749 -0.084292 13 1 0 -1.030383 -1.158347 -1.872534 14 1 0 -1.030576 1.156877 -1.873209 15 16 0 -1.697321 0.000033 0.274223 16 8 0 -1.384247 0.000797 1.682440 17 8 0 -3.060714 -0.000192 -0.188083 18 1 0 -0.659416 2.382817 -0.643220 19 1 0 -0.658919 -2.383603 -0.641935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418747 0.000000 3 C 2.450777 1.417752 0.000000 4 C 2.809417 2.425884 1.383098 0.000000 5 C 2.425891 2.809416 2.428870 1.415256 0.000000 6 C 1.417761 2.450779 2.816766 2.428866 1.383095 7 C 1.451865 2.426220 3.725625 4.233663 3.762253 8 C 2.426245 1.451903 2.525538 3.762273 4.233677 9 H 3.433650 2.169180 1.088514 2.152704 3.420717 10 H 3.898393 3.418789 2.151268 1.089173 2.164943 11 H 3.418798 3.898392 3.405191 2.164943 1.089174 12 H 2.169185 3.433650 3.905195 3.420715 2.152703 13 H 2.190380 2.842936 4.234063 4.922784 4.577932 14 H 2.842992 2.190362 3.377250 4.577881 4.922796 15 S 2.683852 2.683695 3.817148 4.657378 4.657441 16 O 3.216338 3.216064 3.935305 4.524127 4.524273 17 O 3.877149 3.877019 5.091296 6.037239 6.037301 18 H 3.387804 2.171365 2.729415 4.079116 4.835791 19 H 2.171361 3.387788 4.568996 4.835826 4.079154 6 7 8 9 10 6 C 0.000000 7 C 2.525513 0.000000 8 C 3.725642 2.663361 0.000000 9 H 3.905196 4.582242 2.774421 0.000000 10 H 3.405188 5.319713 4.659568 2.491130 0.000000 11 H 2.151268 4.659550 5.319722 4.307837 2.473531 12 H 1.088513 2.774391 4.582250 4.993560 4.307837 13 H 3.377333 1.092718 2.712947 4.967648 6.004095 14 H 4.234123 2.713039 1.092740 3.621641 5.506548 15 S 3.817327 2.108588 2.108128 4.328490 5.620862 16 O 3.935681 3.021249 3.020602 4.430002 5.351716 17 O 5.091465 2.920424 2.920024 5.483412 7.004791 18 H 4.568985 3.725190 1.087293 2.543936 4.798926 19 H 2.729444 1.087276 3.725147 5.502105 5.900854 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506624 3.621769 0.000000 14 H 6.004114 4.967735 2.315224 0.000000 15 S 5.620943 4.328764 2.528877 2.528696 0.000000 16 O 5.351914 4.430587 3.755885 3.755562 1.442598 17 O 7.004876 5.483681 2.881135 2.880957 1.439641 18 H 5.900807 5.502093 3.766785 1.775827 2.756194 19 H 4.798972 2.543966 1.775841 3.766850 2.756691 16 17 18 19 16 O 0.000000 17 O 2.511852 0.000000 18 H 3.407065 3.413518 0.000000 19 H 3.407959 3.413979 4.766420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459272 0.7166554 0.6669010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2499689887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285168938620E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.26D-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 0.002663088 0.001093055 0.007977617 2 6 0.002664387 -0.001085546 0.007976085 3 6 -0.002881634 -0.000473171 -0.004839791 4 6 0.002025544 -0.003627547 -0.001067315 5 6 0.002025049 0.003628100 -0.001071240 6 6 -0.002882630 0.000471260 -0.004841993 7 6 -0.029166339 0.021889706 0.028912773 8 6 -0.029145572 -0.021860260 0.028909088 9 1 -0.000066637 -0.000059684 -0.000099634 10 1 -0.000175320 0.000134470 0.000051320 11 1 -0.000175158 -0.000134462 0.000050932 12 1 -0.000066636 0.000059741 -0.000100198 13 1 0.001892498 -0.001608187 -0.000441537 14 1 0.001891320 0.001608482 -0.000441319 15 16 0.046733442 -0.000014654 -0.053245507 16 8 -0.000614840 -0.000019580 -0.016176179 17 8 0.009757732 -0.000005195 0.002662612 18 1 -0.002237537 -0.001781643 0.002891226 19 1 -0.002240758 0.001785114 0.002893062 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245507 RMS 0.013247208 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670594 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.19878 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724990 -0.709263 -0.636726 2 6 0 0.724832 0.708756 -0.637134 3 6 0 1.829791 1.408258 -0.099379 4 6 0 2.904363 0.706415 0.423761 5 6 0 2.904493 -0.705814 0.424238 6 6 0 1.830075 -1.408204 -0.098479 7 6 0 -0.574005 -1.322607 -0.888216 8 6 0 -0.574354 1.321677 -0.888883 9 1 0 1.819821 2.496564 -0.086447 10 1 0 3.754603 1.237986 0.848983 11 1 0 3.754818 -1.236941 0.849846 12 1 0 1.820316 -2.496503 -0.084851 13 1 0 -1.021382 -1.166553 -1.874434 14 1 0 -1.021581 1.165085 -1.875108 15 16 0 -1.689655 0.000031 0.265429 16 8 0 -1.384361 0.000790 1.676951 17 8 0 -3.057416 -0.000193 -0.187282 18 1 0 -0.671217 2.373526 -0.627860 19 1 0 -0.670737 -2.374293 -0.626565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418019 0.000000 3 C 2.448106 1.414008 0.000000 4 C 2.806857 2.424017 1.385988 0.000000 5 C 2.424024 2.806856 2.428674 1.412229 0.000000 6 C 1.414016 2.448107 2.816461 2.428670 1.385986 7 C 1.458364 2.424140 3.722650 4.235240 3.768676 8 C 2.424169 1.458401 2.531941 3.768694 4.235255 9 H 3.432024 2.167606 1.088429 2.154339 3.419436 10 H 3.895852 3.415866 2.152506 1.089169 2.163667 11 H 3.415874 3.895852 3.406440 2.163667 1.089169 12 H 2.167610 3.432024 3.904799 3.419434 2.154339 13 H 2.188801 2.845516 4.231981 4.919470 4.572600 14 H 2.845572 2.188784 3.367888 4.572550 4.919483 15 S 2.673479 2.673324 3.808240 4.650705 4.650767 16 O 3.210395 3.210125 3.932822 4.523445 4.523589 17 O 3.874451 3.874323 5.086871 6.034524 6.034585 18 H 3.384237 2.172670 2.732412 4.082884 4.834765 19 H 2.172667 3.384216 4.564894 4.834800 4.082926 6 7 8 9 10 6 C 0.000000 7 C 2.531919 0.000000 8 C 3.722669 2.644284 0.000000 9 H 3.904800 4.578133 2.785020 0.000000 10 H 3.406436 5.320840 4.665517 2.490468 0.000000 11 H 2.152507 4.665502 5.320849 4.308123 2.474927 12 H 1.088429 2.784996 4.578145 4.993068 4.308122 13 H 3.367970 1.094132 2.713380 4.968678 6.000736 14 H 4.232040 2.713464 1.094154 3.611884 5.498901 15 S 3.808419 2.079649 2.079203 4.321217 5.613645 16 O 3.933194 2.998022 2.997392 4.427781 5.350246 17 O 5.087037 2.899554 2.899169 5.480092 7.000752 18 H 4.564886 3.706566 1.088072 2.552163 4.801916 19 H 2.732447 1.088055 3.706521 5.497259 5.899952 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 H 5.498976 3.612011 0.000000 14 H 6.000757 4.968765 2.331638 0.000000 15 S 5.613727 4.321490 2.527157 2.526970 0.000000 16 O 5.350443 4.428361 3.755899 3.755571 1.444160 17 O 7.000836 5.480358 2.890036 2.889854 1.440735 18 H 5.899904 5.497252 3.769445 1.771641 2.732885 19 H 4.801968 2.552202 1.771656 3.769502 2.733361 16 17 18 19 16 O 0.000000 17 O 2.504891 0.000000 18 H 3.383873 3.394495 0.000000 19 H 3.384740 3.394931 4.747819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629566 0.7186063 0.6682439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5774948838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345369237781E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001472140 0.000505002 0.008403620 2 6 0.001473856 -0.000497199 0.008401547 3 6 -0.002609453 -0.000213721 -0.004713619 4 6 0.001919329 -0.003242678 -0.001371430 5 6 0.001918864 0.003243009 -0.001375191 6 6 -0.002610593 0.000212012 -0.004715781 7 6 -0.028306895 0.021726381 0.029273688 8 6 -0.028283200 -0.021692882 0.029266793 9 1 -0.000042387 -0.000034895 -0.000114776 10 1 -0.000166741 0.000134432 0.000031992 11 1 -0.000166586 -0.000134441 0.000031610 12 1 -0.000042416 0.000034961 -0.000115299 13 1 0.001634146 -0.001566244 -0.000083202 14 1 0.001633021 0.001566676 -0.000083321 15 16 0.046503618 -0.000017797 -0.053776075 16 8 -0.000060101 -0.000020674 -0.017265719 17 8 0.010331372 -0.000005711 0.002198071 18 1 -0.002297299 -0.001787802 0.003002568 19 1 -0.002300673 0.001791572 0.003004524 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776075 RMS 0.013247480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284455 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.44310 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725411 -0.709125 -0.632923 2 6 0 0.725254 0.708621 -0.633332 3 6 0 1.828690 1.408217 -0.101423 4 6 0 2.905181 0.705067 0.423085 5 6 0 2.905311 -0.704467 0.423561 6 6 0 1.828973 -1.408164 -0.100524 7 6 0 -0.586249 -1.313147 -0.875248 8 6 0 -0.586587 1.312233 -0.875919 9 1 0 1.819662 2.496444 -0.087102 10 1 0 3.753760 1.238679 0.849080 11 1 0 3.753975 -1.237635 0.849941 12 1 0 1.820157 -2.496383 -0.085509 13 1 0 -1.013691 -1.174610 -1.874466 14 1 0 -1.013895 1.173144 -1.875142 15 16 0 -1.682016 0.000027 0.256530 16 8 0 -1.384280 0.000783 1.671083 17 8 0 -3.053924 -0.000195 -0.186648 18 1 0 -0.683336 2.364203 -0.611838 19 1 0 -0.682874 -2.364950 -0.610532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417746 0.000000 3 C 2.445987 1.410650 0.000000 4 C 2.804727 2.422419 1.388655 0.000000 5 C 2.422426 2.804727 2.428611 1.409534 0.000000 6 C 1.410658 2.445989 2.816381 2.428608 1.388653 7 C 1.464246 2.422006 3.719753 4.236620 3.774704 8 C 2.422039 1.464282 2.538232 3.774720 4.236635 9 H 3.430886 2.166196 1.088359 2.155847 3.418368 10 H 3.893735 3.413262 2.153623 1.089173 2.162579 11 H 3.413270 3.893735 3.407690 2.162579 1.089174 12 H 2.166200 3.430885 3.904641 3.418366 2.155846 13 H 2.186911 2.847965 4.230107 4.916248 4.567334 14 H 2.848022 2.186895 3.358813 4.567286 4.916262 15 S 2.662654 2.662501 3.799498 4.644050 4.644113 16 O 3.203624 3.203357 3.930117 4.522498 4.522641 17 O 3.871061 3.870934 5.082402 6.031593 6.031653 18 H 3.380880 2.173830 2.735819 4.086716 4.833960 19 H 2.173827 3.380855 4.561133 4.833995 4.086762 6 7 8 9 10 6 C 0.000000 7 C 2.538213 0.000000 8 C 3.719776 2.625381 0.000000 9 H 3.904642 4.574119 2.795464 0.000000 10 H 3.407687 5.321729 4.671150 2.489808 0.000000 11 H 2.153624 4.671138 5.321739 4.308476 2.476314 12 H 1.088358 2.795447 4.574136 4.992827 4.308476 13 H 3.358893 1.095599 2.713651 4.969829 5.997521 14 H 4.230168 2.713727 1.095620 3.602396 5.491467 15 S 3.799676 2.050867 2.050437 4.314154 5.606517 16 O 3.930486 2.974402 2.973792 4.425469 5.348600 17 O 5.082566 2.878790 2.878423 5.476765 6.996578 18 H 4.561128 3.688050 1.088916 2.560826 4.805091 19 H 2.735859 1.088898 3.688004 5.492705 5.899180 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491540 3.602520 0.000000 14 H 5.997543 4.969916 2.347754 0.000000 15 S 5.606599 4.314426 2.523406 2.523215 0.000000 16 O 5.348796 4.426044 3.753639 3.753308 1.445547 17 O 6.996661 5.477029 2.896641 2.896456 1.441714 18 H 5.899132 5.492703 3.771811 1.767435 2.709382 19 H 4.805148 2.560876 1.767450 3.771859 2.709834 16 17 18 19 16 O 0.000000 17 O 2.497775 0.000000 18 H 3.359881 3.375034 0.000000 19 H 3.360719 3.375444 4.729153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803399 0.7206377 0.6695885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9180496745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404813301482E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325734 0.000071543 0.008744648 2 6 0.000328075 -0.000063384 0.008741985 3 6 -0.002327131 0.000038955 -0.004493582 4 6 0.001763903 -0.002808821 -0.001688019 5 6 0.001763464 0.002808869 -0.001691626 6 6 -0.002328499 -0.000040386 -0.004495681 7 6 -0.026883244 0.020937432 0.029052939 8 6 -0.026856944 -0.020900298 0.029042435 9 1 -0.000019388 -0.000010692 -0.000134150 10 1 -0.000152828 0.000129431 0.000004424 11 1 -0.000152694 -0.000129463 0.000004034 12 1 -0.000019451 0.000010753 -0.000134632 13 1 0.001343638 -0.001508770 0.000247729 14 1 0.001342692 0.001509392 0.000247203 15 16 0.045244960 -0.000020817 -0.053165716 16 8 0.000566144 -0.000021534 -0.018025628 17 8 0.010666808 -0.000006229 0.001602302 18 1 -0.002300882 -0.001747714 0.003069625 19 1 -0.002304357 0.001751732 0.003071710 ------------------------------------------------------------------- Cartesian Forces: Max 0.053165716 RMS 0.012976422 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= -0.0000922616 Current lowest Hessian eigenvalue = 0.0004009386 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001994574 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.68742 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725338 -0.709151 -0.628862 2 6 0 0.725182 0.708652 -0.629273 3 6 0 1.827682 1.408286 -0.103414 4 6 0 2.905946 0.703880 0.422242 5 6 0 2.906075 -0.703280 0.422716 6 6 0 1.827964 -1.408234 -0.102516 7 6 0 -0.598127 -1.303876 -0.862092 8 6 0 -0.598453 1.302979 -0.862768 9 1 0 1.819615 2.496446 -0.087894 10 1 0 3.752977 1.239356 0.849009 11 1 0 3.753193 -1.238312 0.849868 12 1 0 1.820110 -2.496384 -0.086304 13 1 0 -1.007334 -1.182615 -1.872761 14 1 0 -1.007542 1.181153 -1.873440 15 16 0 -1.674429 0.000024 0.247541 16 8 0 -1.383971 0.000776 1.664826 17 8 0 -3.050247 -0.000198 -0.186218 18 1 0 -0.695711 2.354915 -0.595054 19 1 0 -0.695268 -2.355640 -0.593737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417803 0.000000 3 C 2.444340 1.407665 0.000000 4 C 2.802950 2.421040 1.391099 0.000000 5 C 2.421047 2.802949 2.428674 1.407160 0.000000 6 C 1.407672 2.444341 2.816520 2.428670 1.391098 7 C 1.469576 2.419839 3.716983 4.237821 3.780329 8 C 2.419877 1.469611 2.544373 3.780342 4.237837 9 H 3.430152 2.164967 1.088300 2.157231 3.417508 10 H 3.891964 3.410939 2.154625 1.089186 2.161666 11 H 3.410947 3.891963 3.408933 2.161666 1.089186 12 H 2.164970 3.430151 3.904715 3.417506 2.157231 13 H 2.184858 2.850398 4.228554 4.913213 4.562209 14 H 2.850456 2.184844 3.350086 4.562163 4.913229 15 S 2.651394 2.651243 3.790930 4.637431 4.637493 16 O 3.195964 3.195701 3.927146 4.521256 4.521397 17 O 3.866987 3.866863 5.077880 6.028448 6.028507 18 H 3.377725 2.174924 2.739585 4.090567 4.833351 19 H 2.174921 3.377696 4.557723 4.833386 4.090617 6 7 8 9 10 6 C 0.000000 7 C 2.544360 0.000000 8 C 3.717009 2.606855 0.000000 9 H 3.904716 4.570263 2.805681 0.000000 10 H 3.408930 5.322406 4.676449 2.489167 0.000000 11 H 2.154627 4.676441 5.322416 4.308890 2.477668 12 H 1.088299 2.805672 4.570285 4.992830 4.308891 13 H 3.350162 1.097091 2.713936 4.971205 5.994543 14 H 4.228616 2.714003 1.097111 3.593186 5.484310 15 S 3.791106 2.022341 2.021931 4.307317 5.599504 16 O 3.927510 2.950420 2.949831 4.423049 5.346763 17 O 5.078042 2.858194 2.857846 5.473431 6.992285 18 H 4.557721 3.669821 1.089816 2.569846 4.808390 19 H 2.739631 1.089798 3.669775 5.488465 5.898508 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484381 3.593308 0.000000 14 H 5.994566 4.971293 2.363768 0.000000 15 S 5.599585 4.307587 2.517803 2.517611 0.000000 16 O 5.346957 4.423618 3.749239 3.748908 1.446742 17 O 6.992367 5.473692 2.901040 2.900854 1.442575 18 H 5.898460 5.488469 3.774091 1.763300 2.685772 19 H 4.808454 2.569908 1.763314 3.774131 2.686197 16 17 18 19 16 O 0.000000 17 O 2.490550 0.000000 18 H 3.335076 3.355226 0.000000 19 H 3.335882 3.355608 4.710556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980466 0.7227519 0.6709311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2709033551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462409689071E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-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 -0.000717239 -0.000221264 0.009008554 2 6 -0.000714120 0.000229857 0.009005222 3 6 -0.002058419 0.000268428 -0.004203210 4 6 0.001573888 -0.002362300 -0.002008426 5 6 0.001573428 0.002362027 -0.002011908 6 6 -0.002060124 -0.000269537 -0.004205246 7 6 -0.025002258 0.019567367 0.028297617 8 6 -0.024973795 -0.019527197 0.028283267 9 1 0.000000915 0.000011524 -0.000157186 10 1 -0.000134531 0.000120103 -0.000031066 11 1 -0.000134419 -0.000120172 -0.000031472 12 1 0.000000811 -0.000011464 -0.000157625 13 1 0.001047020 -0.001449714 0.000532530 14 1 0.001046353 0.001450559 0.000531547 15 16 0.043053944 -0.000023512 -0.051498492 16 8 0.001243582 -0.000022160 -0.018435575 17 8 0.010757163 -0.000006754 0.000889519 18 1 -0.002249341 -0.001664437 0.003094872 19 1 -0.002252856 0.001668646 0.003097077 ------------------------------------------------------------------- Cartesian Forces: Max 0.051498492 RMS 0.012461057 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 = 0.000002661 at pt 67 Maximum DWI gradient std dev = 0.001786640 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.93174 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724789 -0.709294 -0.624484 2 6 0 0.724635 0.708799 -0.624896 3 6 0 1.826746 1.408462 -0.105355 4 6 0 2.906653 0.702845 0.421202 5 6 0 2.906782 -0.702245 0.421674 6 6 0 1.827028 -1.408410 -0.104458 7 6 0 -0.609620 -1.294912 -0.848743 8 6 0 -0.609931 1.294035 -0.849428 9 1 0 1.819672 2.496566 -0.088867 10 1 0 3.752270 1.240004 0.848709 11 1 0 3.752487 -1.238960 0.849565 12 1 0 1.820166 -2.496504 -0.087279 13 1 0 -1.002290 -1.190726 -1.869450 14 1 0 -1.002500 1.189269 -1.870135 15 16 0 -1.666923 0.000019 0.238478 16 8 0 -1.383396 0.000768 1.658164 17 8 0 -3.046392 -0.000200 -0.186042 18 1 0 -0.708275 2.345742 -0.577379 19 1 0 -0.707852 -2.346442 -0.576049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418094 0.000000 3 C 2.443092 1.405027 0.000000 4 C 2.801451 2.419826 1.393326 0.000000 5 C 2.419833 2.801450 2.428852 1.405090 0.000000 6 C 1.405034 2.443092 2.816872 2.428849 1.393325 7 C 1.474411 2.417685 3.714396 4.238864 3.785538 8 C 2.417728 1.474443 2.550321 3.785548 4.238881 9 H 3.429751 2.163918 1.088251 2.158502 3.416848 10 H 3.890463 3.408851 2.155518 1.089206 2.160911 11 H 3.408859 3.890461 3.410160 2.160911 1.089206 12 H 2.163922 3.429750 3.905013 3.416846 2.158502 13 H 2.182777 2.852959 4.227440 4.910451 4.557269 14 H 2.853019 2.182766 3.341725 4.557226 4.910469 15 S 2.639719 2.639571 3.782546 4.630869 4.630930 16 O 3.187336 3.187078 3.923852 4.519680 4.519818 17 O 3.862234 3.862113 5.073294 6.025094 6.025153 18 H 3.374780 2.176022 2.743653 4.094383 4.832905 19 H 2.176019 3.374745 4.554673 4.832940 4.094437 6 7 8 9 10 6 C 0.000000 7 C 2.550313 0.000000 8 C 3.714426 2.588947 0.000000 9 H 3.905014 4.566637 2.815582 0.000000 10 H 3.410158 5.322896 4.681387 2.488560 0.000000 11 H 2.155520 4.681384 5.322907 4.309360 2.478964 12 H 1.088251 2.815584 4.566665 4.993069 4.309360 13 H 3.341799 1.098584 2.714485 4.972933 5.991884 14 H 4.227503 2.714544 1.098604 3.584215 5.477456 15 S 3.782720 1.994188 1.993803 4.300726 5.592638 16 O 3.924211 2.926106 2.925543 4.420494 5.344716 17 O 5.073454 2.837835 2.837511 5.470088 6.987891 18 H 4.554676 3.652086 1.090765 2.579129 4.811740 19 H 2.743705 1.090746 3.652041 5.484565 5.897900 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 H 5.477524 3.584333 0.000000 14 H 5.991909 4.973021 2.379995 0.000000 15 S 5.592719 4.300992 2.510572 2.510383 0.000000 16 O 5.344909 4.421057 3.742854 3.742527 1.447720 17 O 6.987973 5.470345 2.903372 2.903188 1.443313 18 H 5.897852 5.484574 3.776572 1.759323 2.662150 19 H 4.811810 2.579204 1.759335 3.776603 2.662546 16 17 18 19 16 O 0.000000 17 O 2.483274 0.000000 18 H 3.309432 3.335173 0.000000 19 H 3.310205 3.335525 4.692184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160341 0.7249524 0.6722668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6350899468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000170 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517183414592E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-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 -0.001621336 -0.000398954 0.009195206 2 6 -0.001617347 0.000408075 0.009191165 3 6 -0.001817181 0.000463956 -0.003859460 4 6 0.001362761 -0.001929221 -0.002324606 5 6 0.001362255 0.001928582 -0.002328026 6 6 -0.001819353 -0.000464680 -0.003861393 7 6 -0.022743811 0.017662356 0.027045396 8 6 -0.022713748 -0.017619949 0.027027167 9 1 0.000017777 0.000030652 -0.000182914 10 1 -0.000112376 0.000107243 -0.000074068 11 1 -0.000112293 -0.000107358 -0.000074503 12 1 0.000017620 -0.000030602 -0.000183310 13 1 0.000765317 -0.001399570 0.000760342 14 1 0.000765005 0.001400655 0.000758894 15 16 0.040009916 -0.000025706 -0.048850365 16 8 0.001951600 -0.000022534 -0.018476316 17 8 0.010597377 -0.000007272 0.000074456 18 1 -0.002144346 -0.001541377 0.003080009 19 1 -0.002147835 0.001545705 0.003082326 ------------------------------------------------------------------- Cartesian Forces: Max 0.048850365 RMS 0.011724130 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.17605 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723771 -0.709518 -0.619715 2 6 0 0.723619 0.709027 -0.620130 3 6 0 1.825860 1.408742 -0.107246 4 6 0 2.907299 0.701952 0.419926 5 6 0 2.907428 -0.701352 0.420397 6 6 0 1.826140 -1.408690 -0.106350 7 6 0 -0.620698 -1.286405 -0.835196 8 6 0 -0.620993 1.285551 -0.835891 9 1 0 1.819825 2.496800 -0.090073 10 1 0 3.751658 1.240610 0.848100 11 1 0 3.751876 -1.239568 0.848954 12 1 0 1.820318 -2.496738 -0.088488 13 1 0 -0.998501 -1.199170 -1.864650 14 1 0 -0.998712 1.197721 -1.865345 15 16 0 -1.659540 0.000014 0.229360 16 8 0 -1.382503 0.000759 1.651078 17 8 0 -3.042370 -0.000203 -0.186186 18 1 0 -0.720944 2.336776 -0.558639 19 1 0 -0.720542 -2.337449 -0.557294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418545 0.000000 3 C 2.442181 1.402706 0.000000 4 C 2.800160 2.418724 1.395340 0.000000 5 C 2.418731 2.800159 2.429134 1.403304 0.000000 6 C 1.402713 2.442181 2.817431 2.429131 1.395340 7 C 1.478792 2.415614 3.712057 4.239771 3.790313 8 C 2.415662 1.478822 2.556010 3.790318 4.239788 9 H 3.429626 2.163044 1.088211 2.159672 3.416378 10 H 3.889163 3.406949 2.156306 1.089233 2.160295 11 H 3.406958 3.889160 3.411363 2.160294 1.089233 12 H 2.163047 3.429624 3.905529 3.416377 2.159672 13 H 2.180789 2.855827 4.226900 4.908037 4.552531 14 H 2.855888 2.180781 3.333713 4.552491 4.908057 15 S 2.627648 2.627504 3.774364 4.624397 4.624457 16 O 3.177638 3.177385 3.920167 4.517721 4.517858 17 O 3.856797 3.856681 5.068630 6.021541 6.021598 18 H 3.372067 2.177179 2.747946 4.098095 4.832578 19 H 2.177176 3.372028 4.551994 4.832613 4.098153 6 7 8 9 10 6 C 0.000000 7 C 2.556009 0.000000 8 C 3.712091 2.571956 0.000000 9 H 3.905529 4.563332 2.825059 0.000000 10 H 3.411361 5.323231 4.685929 2.488004 0.000000 11 H 2.156308 4.685931 5.323242 4.309877 2.480178 12 H 1.088211 2.825072 4.563367 4.993539 4.309878 13 H 3.333783 1.100055 2.715639 4.975167 5.989621 14 H 4.226964 2.715692 1.100073 3.575380 5.470890 15 S 3.774535 1.966557 1.966201 4.294410 5.585963 16 O 3.920521 2.901499 2.900966 4.417775 5.342435 17 O 5.068786 2.817805 2.817507 5.466736 6.983422 18 H 4.552001 3.635103 1.091757 2.588564 4.815045 19 H 2.748006 1.091738 3.635059 5.481034 5.897306 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 5.470956 3.575496 0.000000 14 H 5.989647 4.975256 2.396892 0.000000 15 S 5.586043 4.294672 2.501978 2.501796 0.000000 16 O 5.342626 4.418330 3.734653 3.734333 1.448458 17 O 6.983503 5.466988 2.903819 2.903641 1.443917 18 H 5.897259 5.481050 3.779632 1.755586 2.638629 19 H 4.815122 2.588652 1.755596 3.779657 2.638992 16 17 18 19 16 O 0.000000 17 O 2.476025 0.000000 18 H 3.282908 3.314998 0.000000 19 H 3.283644 3.315317 4.674225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342420 0.7272441 0.6735884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0092985918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568261960057E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002365716 -0.000489508 0.009297761 2 6 -0.002360843 0.000499228 0.009292922 3 6 -0.001609778 0.000618708 -0.003474055 4 6 0.001143796 -0.001527648 -0.002628503 5 6 0.001143151 0.001526632 -0.002631920 6 6 -0.001612552 -0.000619044 -0.003475876 7 6 -0.020173249 0.015275942 0.025331325 8 6 -0.020142349 -0.015232338 0.025309431 9 1 0.000030970 0.000046119 -0.000209982 10 1 -0.000086645 0.000091641 -0.000124224 11 1 -0.000086582 -0.000091825 -0.000124695 12 1 0.000030750 -0.000046057 -0.000210334 13 1 0.000515090 -0.001365436 0.000925964 14 1 0.000515167 0.001366745 0.000924063 15 16 0.036187172 -0.000027077 -0.045300096 16 8 0.002667630 -0.000022656 -0.018129029 17 8 0.010183364 -0.000007787 -0.000826611 18 1 -0.001987992 -0.001382512 0.003025732 19 1 -0.001991384 0.001386874 0.003028128 ------------------------------------------------------------------- Cartesian Forces: Max 0.045300096 RMS 0.010788207 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 = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001593061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.42035 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722279 -0.709797 -0.614460 2 6 0 0.722131 0.709312 -0.614877 3 6 0 1.824997 1.409123 -0.109091 4 6 0 2.907885 0.701189 0.418362 5 6 0 2.908013 -0.700590 0.418831 6 6 0 1.825276 -1.409071 -0.108195 7 6 0 -0.631309 -1.278550 -0.821444 8 6 0 -0.631587 1.277720 -0.822153 9 1 0 1.820069 2.497149 -0.091577 10 1 0 3.751173 1.241163 0.847072 11 1 0 3.751391 -1.240122 0.847922 12 1 0 1.820560 -2.497086 -0.089994 13 1 0 -0.995874 -1.208266 -1.858459 14 1 0 -0.996083 1.206826 -1.859168 15 16 0 -1.652336 0.000008 0.220210 16 8 0 -1.381223 0.000749 1.643547 17 8 0 -3.038192 -0.000207 -0.186741 18 1 0 -0.733604 2.328136 -0.538605 19 1 0 -0.733225 -2.328781 -0.537244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419109 0.000000 3 C 2.441558 1.400667 0.000000 4 C 2.799013 2.417679 1.397148 0.000000 5 C 2.417686 2.799010 2.429509 1.401779 0.000000 6 C 1.400674 2.441558 2.818194 2.429507 1.397148 7 C 1.482742 2.413724 3.710050 4.240563 3.794617 8 C 2.413776 1.482769 2.561353 3.794618 4.240580 9 H 3.429730 2.162330 1.088178 2.160753 3.416090 10 H 3.887997 3.405181 2.156991 1.089266 2.159795 11 H 3.405190 3.887993 3.412531 2.159795 1.089266 12 H 2.162333 3.429728 3.906258 3.416089 2.160754 13 H 2.179004 2.859221 4.227095 4.906044 4.547980 14 H 2.859285 2.178999 3.325987 4.547942 4.906065 15 S 2.615204 2.615067 3.766416 4.618065 4.618124 16 O 3.166732 3.166487 3.916006 4.515322 4.515457 17 O 3.850663 3.850551 5.063877 6.017802 6.017858 18 H 3.369628 2.178434 2.752364 4.101608 4.832312 19 H 2.178432 3.369584 4.549697 4.832347 4.101671 6 7 8 9 10 6 C 0.000000 7 C 2.561361 0.000000 8 C 3.710089 2.556270 0.000000 9 H 3.906259 4.560467 2.833966 0.000000 10 H 3.412530 5.323443 4.690014 2.487514 0.000000 11 H 2.156994 4.690023 5.323455 4.310436 2.481285 12 H 1.088177 2.833992 4.560509 4.994235 4.310437 13 H 3.326054 1.101476 2.717860 4.978102 5.987826 14 H 4.227160 2.717908 1.101492 3.566514 5.464554 15 S 3.766581 1.939652 1.939329 4.288416 5.579546 16 O 3.916354 2.876658 2.876158 4.414854 5.339896 17 O 5.064029 2.798231 2.797962 5.463381 6.978915 18 H 4.549708 3.619205 1.092786 2.598008 4.818178 19 H 2.752431 1.092768 3.619165 5.477912 5.896665 11 12 13 14 15 11 H 0.000000 12 H 2.487520 0.000000 13 H 5.464617 3.566627 0.000000 14 H 5.987854 4.978194 2.415092 0.000000 15 S 5.579624 4.288672 2.492335 2.492165 0.000000 16 O 5.340085 4.415400 3.724817 3.724509 1.448928 17 O 6.978994 5.463629 2.902604 2.902438 1.444371 18 H 5.896618 5.477935 3.783773 1.752175 2.615349 19 H 4.818262 2.598110 1.752184 3.783793 2.615676 16 17 18 19 16 O 0.000000 17 O 2.468907 0.000000 18 H 3.255446 3.294862 0.000000 19 H 3.256142 3.295145 4.656917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525791 0.7296325 0.6748847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3915809069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614883394769E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002937787 -0.000518590 0.009303142 2 6 -0.002932066 0.000528962 0.009297498 3 6 -0.001436790 0.000728678 -0.003054938 4 6 0.000930896 -0.001169546 -0.002911569 5 6 0.000930067 0.001168114 -0.002915035 6 6 -0.001440281 -0.000728565 -0.003056592 7 6 -0.017354265 0.012479346 0.023196533 8 6 -0.017323450 -0.012435841 0.023171507 9 1 0.000040597 0.000057494 -0.000236579 10 1 -0.000057318 0.000074128 -0.000181010 11 1 -0.000057290 -0.000074388 -0.000181534 12 1 0.000040298 -0.000057435 -0.000236889 13 1 0.000308985 -0.001350906 0.001028284 14 1 0.000309447 0.001352403 0.001025991 15 16 0.031670623 -0.000027386 -0.040943707 16 8 0.003364684 -0.000022490 -0.017376564 17 8 0.009512679 -0.000008270 -0.001794072 18 1 -0.001782906 -0.001192885 0.002931542 19 1 -0.001786121 0.001197178 0.002933992 ------------------------------------------------------------------- Cartesian Forces: Max 0.040943707 RMS 0.009680617 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 = 0.000002162 at pt 29 Maximum DWI gradient std dev = 0.001616981 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.66464 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720297 -0.710116 -0.608595 2 6 0 0.720152 0.709638 -0.609016 3 6 0 1.824130 1.409607 -0.110885 4 6 0 2.908413 0.700544 0.416436 5 6 0 2.908541 -0.699946 0.416902 6 6 0 1.824406 -1.409554 -0.109990 7 6 0 -0.641370 -1.271609 -0.807485 8 6 0 -0.641629 1.270807 -0.808210 9 1 0 1.820403 2.497610 -0.093456 10 1 0 3.750864 1.241647 0.845466 11 1 0 3.751082 -1.240608 0.846312 12 1 0 1.820891 -2.497546 -0.091875 13 1 0 -0.994272 -1.218444 -1.850955 14 1 0 -0.994476 1.217016 -1.851681 15 16 0 -1.645397 0.000002 0.211061 16 8 0 -1.379466 0.000739 1.635553 17 8 0 -3.033885 -0.000211 -0.187836 18 1 0 -0.746089 2.319986 -0.516989 19 1 0 -0.745733 -2.320599 -0.515609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419754 0.000000 3 C 2.441185 1.398878 0.000000 4 C 2.797946 2.416634 1.398752 0.000000 5 C 2.416642 2.797942 2.429962 1.400490 0.000000 6 C 1.398885 2.441184 2.819161 2.429961 1.398752 7 C 1.486260 2.412151 3.708485 4.241265 3.798393 8 C 2.412207 1.486283 2.566222 3.798388 4.241282 9 H 3.430030 2.161758 1.088149 2.161759 3.415973 10 H 3.886902 3.403494 2.157573 1.089304 2.159388 11 H 3.403503 3.886898 3.413650 2.159388 1.089304 12 H 2.161762 3.430028 3.907201 3.415972 2.161760 13 H 2.177522 2.863418 4.228225 4.904542 4.543563 14 H 2.863485 2.177521 3.318434 4.543527 4.904565 15 S 2.602424 2.602294 3.758757 4.611955 4.612012 16 O 3.154444 3.154207 3.911263 4.512414 4.512546 17 O 3.843811 3.843705 5.059033 6.013909 6.013964 18 H 3.367521 2.179806 2.756763 4.104785 4.832025 19 H 2.179805 3.367474 4.547795 4.832059 4.104853 6 7 8 9 10 6 C 0.000000 7 C 2.566239 0.000000 8 C 3.708527 2.542416 0.000000 9 H 3.907201 4.558198 2.842097 0.000000 10 H 3.413650 5.323573 4.693558 2.487107 0.000000 11 H 2.157577 4.693574 5.323585 4.311028 2.482255 12 H 1.088148 2.842138 4.558248 4.995156 4.311029 13 H 3.318498 1.102813 2.721772 4.981993 5.986573 14 H 4.228292 2.721816 1.102826 3.557361 5.458339 15 S 3.758918 1.913766 1.913481 4.282820 5.573490 16 O 3.911604 2.851681 2.851220 4.411688 5.337076 17 O 5.059180 2.779307 2.779071 5.460047 6.974435 18 H 4.547809 3.604846 1.093846 2.607261 4.820964 19 H 2.756836 1.093830 3.604809 5.475254 5.895889 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.458400 3.557472 0.000000 14 H 5.986602 4.982086 2.435460 0.000000 15 S 5.573567 4.283068 2.482032 2.481879 0.000000 16 O 5.337262 4.412224 3.713558 3.713266 1.449102 17 O 6.974512 5.460288 2.900013 2.899863 1.444651 18 H 5.895844 5.475284 3.789664 1.749184 2.592516 19 H 4.821054 2.607378 1.749190 3.789681 2.592804 16 17 18 19 16 O 0.000000 17 O 2.462083 0.000000 18 H 3.226997 3.275006 0.000000 19 H 3.227650 3.275252 4.640586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709000 0.7321221 0.6761383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7787714890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656432814338E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003328507 -0.000507255 0.009192461 2 6 -0.003322058 0.000518284 0.009186053 3 6 -0.001293851 0.000791413 -0.002607795 4 6 0.000739569 -0.000862226 -0.003164173 5 6 0.000738506 0.000860350 -0.003167734 6 6 -0.001298152 -0.000790803 -0.002609211 7 6 -0.014363616 0.009377309 0.020700122 8 6 -0.014334022 -0.009335477 0.020672884 9 1 0.000046928 0.000064438 -0.000260259 10 1 -0.000024165 0.000055601 -0.000243544 11 1 -0.000024179 -0.000055950 -0.000244131 12 1 0.000046531 -0.000064381 -0.000260522 13 1 0.000156057 -0.001355460 0.001069574 14 1 0.000156854 0.001357069 0.001066980 15 16 0.026578071 -0.000026341 -0.035915070 16 8 0.004007625 -0.000021996 -0.016207987 17 8 0.008587457 -0.000008683 -0.002801878 18 1 -0.001533049 -0.000979787 0.002795879 19 1 -0.001535998 0.000983895 0.002798351 ------------------------------------------------------------------- Cartesian Forces: Max 0.035915070 RMS 0.008439991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001739838 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90889 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717793 -0.710465 -0.601971 2 6 0 0.717653 0.709996 -0.602397 3 6 0 1.823229 1.410192 -0.112615 4 6 0 2.908896 0.700006 0.414047 5 6 0 2.909023 -0.699409 0.414511 6 6 0 1.823502 -1.410140 -0.111721 7 6 0 -0.650741 -1.265942 -0.793335 8 6 0 -0.650979 1.265169 -0.794081 9 1 0 1.820830 2.498183 -0.095802 10 1 0 3.750815 1.242042 0.843051 11 1 0 3.751033 -1.241007 0.843892 12 1 0 1.821315 -2.498120 -0.094223 13 1 0 -0.993497 -1.230280 -1.842196 14 1 0 -0.993692 1.228865 -1.842945 15 16 0 -1.638862 -0.000005 0.201973 16 8 0 -1.377114 0.000727 1.627099 17 8 0 -3.029498 -0.000215 -0.189654 18 1 0 -0.758125 2.312554 -0.493450 19 1 0 -0.757793 -2.313132 -0.492049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420461 0.000000 3 C 2.441034 1.397305 0.000000 4 C 2.796900 2.415534 1.400147 0.000000 5 C 2.415542 2.796896 2.430479 1.399415 0.000000 6 C 1.397312 2.441032 2.820332 2.430479 1.400148 7 C 1.489316 2.411077 3.707507 4.241903 3.801549 8 C 2.411136 1.489334 2.570434 3.801538 4.241919 9 H 3.430499 2.161308 1.088124 2.162701 3.416018 10 H 3.885820 3.401832 2.158045 1.089346 2.159049 11 H 3.401842 3.885814 3.414702 2.159048 1.089346 12 H 2.161313 3.430498 3.908356 3.416018 2.162702 13 H 2.176437 2.868764 4.230542 4.903601 4.539186 14 H 2.868833 2.176439 3.310886 4.539152 4.903625 15 S 2.589383 2.589262 3.751493 4.606201 4.606256 16 O 3.140571 3.140345 3.905816 4.508921 4.509050 17 O 3.836229 3.836131 5.054122 6.009932 6.009985 18 H 3.365822 2.181281 2.760920 4.107421 4.831593 19 H 2.181279 3.365772 4.546294 4.831627 4.107492 6 7 8 9 10 6 C 0.000000 7 C 2.570461 0.000000 8 C 3.707553 2.531111 0.000000 9 H 3.908356 4.556738 2.849168 0.000000 10 H 3.414703 5.323668 4.696438 2.486801 0.000000 11 H 2.158049 4.696461 5.323681 4.311641 2.483049 12 H 1.088123 2.849224 4.556795 4.996303 4.311643 13 H 3.310947 1.104021 2.728210 4.987160 5.985935 14 H 4.230610 2.728252 1.104032 3.547565 5.452073 15 S 3.751646 1.889343 1.889101 4.277743 5.567969 16 O 3.906147 2.826759 2.826340 4.408234 5.333972 17 O 5.054262 2.761337 2.761138 5.456784 6.970102 18 H 4.546313 3.592645 1.094931 2.616026 4.823149 19 H 2.761001 1.094916 3.592614 5.473122 5.894854 11 12 13 14 15 11 H 0.000000 12 H 2.486806 0.000000 13 H 5.452132 3.547674 0.000000 14 H 5.985964 4.987255 2.459145 0.000000 15 S 5.568043 4.277982 2.471578 2.471447 0.000000 16 O 5.334155 4.408756 3.701154 3.700883 1.448964 17 O 6.970177 5.457015 2.896421 2.896293 1.444728 18 H 5.894809 5.473159 3.798182 1.746714 2.570456 19 H 4.823246 2.616158 1.746717 3.798199 2.570702 16 17 18 19 16 O 0.000000 17 O 2.455802 0.000000 18 H 3.197565 3.255815 0.000000 19 H 3.198170 3.256021 4.625687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889638 0.7347108 0.6773197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1654244207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000226 0.000001 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692512324000E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003529950 -0.000471177 0.008941868 2 6 -0.003523023 0.000482782 0.008934828 3 6 -0.001172076 0.000805400 -0.002138334 4 6 0.000588355 -0.000609437 -0.003374838 5 6 0.000587004 0.000607115 -0.003378508 6 6 -0.001177231 -0.000804282 -0.002139425 7 6 -0.011309008 0.006131901 0.017936243 8 6 -0.011281972 -0.006093530 0.017908127 9 1 0.000050250 0.000066654 -0.000277673 10 1 0.000013048 0.000037079 -0.000310197 11 1 0.000012994 -0.000037531 -0.000310847 12 1 0.000049739 -0.000066588 -0.000277884 13 1 0.000061308 -0.001373345 0.001055585 14 1 0.000062344 0.001374946 0.001052809 15 16 0.021092338 -0.000023673 -0.030414814 16 8 0.004547621 -0.000021136 -0.014630775 17 8 0.007422482 -0.000008978 -0.003812105 18 1 -0.001245816 -0.000754241 0.002616747 19 1 -0.001248406 0.000758040 0.002619194 ------------------------------------------------------------------- Cartesian Forces: Max 0.030414814 RMS 0.007124851 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001981131 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.15307 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714740 -0.710840 -0.594428 2 6 0 0.714606 0.710380 -0.594861 3 6 0 1.822267 1.410877 -0.114247 4 6 0 2.909363 0.699564 0.411064 5 6 0 2.909488 -0.698969 0.411525 6 6 0 1.822535 -1.410823 -0.113354 7 6 0 -0.659204 -1.262018 -0.779061 8 6 0 -0.659420 1.261277 -0.779831 9 1 0 1.821356 2.498865 -0.098701 10 1 0 3.751161 1.242325 0.839500 11 1 0 3.751378 -1.241294 0.840334 12 1 0 1.821835 -2.498800 -0.097123 13 1 0 -0.993252 -1.244478 -1.832255 14 1 0 -0.993436 1.243078 -1.833032 15 16 0 -1.632942 -0.000012 0.193052 16 8 0 -1.374037 0.000714 1.618248 17 8 0 -3.025136 -0.000221 -0.192444 18 1 0 -0.769264 2.306156 -0.467679 19 1 0 -0.768956 -2.306696 -0.466253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421220 0.000000 3 C 2.441080 1.395922 0.000000 4 C 2.795823 2.414324 1.401319 0.000000 5 C 2.414333 2.795816 2.431036 1.398533 0.000000 6 C 1.395929 2.441078 2.821700 2.431037 1.401322 7 C 1.491847 2.410734 3.707296 4.242508 3.803956 8 C 2.410795 1.491860 2.573743 3.803941 4.242523 9 H 3.431115 2.160960 1.088099 2.163586 3.416212 10 H 3.884696 3.400151 2.158397 1.089391 2.158749 11 H 3.400161 3.884689 3.415656 2.158748 1.089391 12 H 2.160966 3.431114 3.909715 3.416212 2.163586 13 H 2.175826 2.875655 4.234337 4.903283 4.534701 14 H 2.875726 2.175831 3.303114 4.534668 4.903305 15 S 2.576240 2.576130 3.744798 4.601029 4.601081 16 O 3.124937 3.124725 3.899545 4.504797 4.504922 17 O 3.827955 3.827867 5.049221 6.006014 6.006063 18 H 3.364609 2.182783 2.764501 4.109212 4.830838 19 H 2.182783 3.364558 4.545184 4.830871 4.109287 6 7 8 9 10 6 C 0.000000 7 C 2.573778 0.000000 8 C 3.707345 2.523295 0.000000 9 H 3.909715 4.556349 2.854788 0.000000 10 H 3.415659 5.323795 4.698491 2.486616 0.000000 11 H 2.158402 4.698521 5.323808 4.312257 2.483619 12 H 1.088099 2.854859 4.556412 4.997665 4.312259 13 H 3.303172 1.105040 2.738219 4.993981 5.985977 14 H 4.234404 2.738262 1.105048 3.536659 5.445515 15 S 3.744942 1.867038 1.866842 4.273369 5.563261 16 O 3.899866 2.802244 2.801871 4.404453 5.330638 17 O 5.049353 2.744793 2.744634 5.453688 6.966135 18 H 4.545206 3.583425 1.096028 2.623851 4.824386 19 H 2.764589 1.096014 3.583401 5.471584 5.893387 11 12 13 14 15 11 H 0.000000 12 H 2.486621 0.000000 13 H 5.445572 3.536767 0.000000 14 H 5.986005 4.994075 2.487556 0.000000 15 S 5.563332 4.273597 2.461660 2.461557 0.000000 16 O 5.330817 4.404959 3.688018 3.687773 1.448522 17 O 6.966207 5.453908 2.892354 2.892254 1.444580 18 H 5.893344 5.471627 3.810412 1.744871 2.549689 19 H 4.824487 2.623997 1.744872 3.810430 2.549892 16 17 18 19 16 O 0.000000 17 O 2.450456 0.000000 18 H 3.167318 3.237914 0.000000 19 H 3.167872 3.238078 4.612852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063765 0.7373776 0.6783810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5421339542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000207 0.000001 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723044886384E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003536159 -0.000420390 0.008526597 2 6 -0.003529102 0.000432368 0.008519181 3 6 -0.001058038 0.000770394 -0.001655751 4 6 0.000499403 -0.000411800 -0.003530159 5 6 0.000497746 0.000409044 -0.003533898 6 6 -0.001063981 -0.000768775 -0.001656426 7 6 -0.008348892 0.002989142 0.015055564 8 6 -0.008325778 -0.002956009 0.015028248 9 1 0.000050720 0.000063936 -0.000284323 10 1 0.000054117 0.000019804 -0.000377876 11 1 0.000054022 -0.000020365 -0.000378584 12 1 0.000050082 -0.000063858 -0.000284471 13 1 0.000023970 -0.001391863 0.000996432 14 1 0.000025104 0.001393308 0.000993624 15 16 0.015503207 -0.000019361 -0.024745337 16 8 0.004915992 -0.000019867 -0.012695479 17 8 0.006061135 -0.000009078 -0.004767147 18 1 -0.000935706 -0.000533076 0.002393718 19 1 -0.000937845 0.000536449 0.002396088 ------------------------------------------------------------------- Cartesian Forces: Max 0.024745337 RMS 0.005822121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002353368 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 4.39713 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711148 -0.711232 -0.585863 2 6 0 0.711021 0.710785 -0.586303 3 6 0 1.821231 1.411643 -0.115711 4 6 0 2.909878 0.699207 0.407342 5 6 0 2.910002 -0.698616 0.407798 6 6 0 1.821492 -1.411587 -0.114818 7 6 0 -0.666460 -1.260355 -0.764822 8 6 0 -0.666654 1.259645 -0.765619 9 1 0 1.821982 2.499633 -0.102180 10 1 0 3.752110 1.242469 0.834402 11 1 0 3.752325 -1.241447 0.835226 12 1 0 1.822452 -2.499568 -0.100604 13 1 0 -0.993116 -1.261729 -1.821271 14 1 0 -0.993286 1.260345 -1.822081 15 16 0 -1.627945 -0.000019 0.184483 16 8 0 -1.370136 0.000699 1.609191 17 8 0 -3.020991 -0.000228 -0.196505 18 1 0 -0.778846 2.301167 -0.439584 19 1 0 -0.778561 -2.301669 -0.438129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422017 0.000000 3 C 2.441296 1.394713 0.000000 4 C 2.794675 2.412972 1.402249 0.000000 5 C 2.412981 2.794667 2.431600 1.397823 0.000000 6 C 1.394721 2.441292 2.823231 2.431602 1.402252 7 C 1.493776 2.411372 3.708035 4.243117 3.805478 8 C 2.411432 1.493784 2.575861 3.805458 4.243131 9 H 3.431844 2.160691 1.088074 2.164408 3.416528 10 H 3.883497 3.398427 2.158617 1.089435 2.158459 11 H 3.398438 3.883488 3.416473 2.158458 1.089435 12 H 2.160698 3.431843 3.911240 3.416528 2.164409 13 H 2.175729 2.884448 4.239859 4.903606 4.529920 14 H 2.884519 2.175736 3.294859 4.529889 4.903626 15 S 2.563321 2.563224 3.738947 4.596784 4.596833 16 O 3.107548 3.107352 3.892412 4.500097 4.500218 17 O 3.819160 3.819083 5.044504 6.002420 6.002466 18 H 3.363930 2.184158 2.767046 4.109774 4.829529 19 H 2.184159 3.363880 4.544399 4.829561 4.109850 6 7 8 9 10 6 C 0.000000 7 C 2.575904 0.000000 8 C 3.708085 2.520000 0.000000 9 H 3.911241 4.557296 2.858502 0.000000 10 H 3.416477 5.324040 4.699557 2.486572 0.000000 11 H 2.158622 4.699593 5.324053 4.312845 2.483916 12 H 1.088074 2.858586 4.557365 4.999201 4.312848 13 H 3.294914 1.105799 2.752872 5.002789 5.986716 14 H 4.239923 2.752915 1.105803 3.524149 5.438382 15 S 3.739081 1.847724 1.847573 4.269945 5.559781 16 O 3.892718 2.778733 2.778409 4.400350 5.327259 17 O 5.044626 2.730333 2.730214 5.450925 6.962899 18 H 4.544422 3.578107 1.097112 2.630121 4.824255 19 H 2.767138 1.097100 3.578090 5.470666 5.891284 11 12 13 14 15 11 H 0.000000 12 H 2.486576 0.000000 13 H 5.438437 3.524253 0.000000 14 H 5.986741 5.002880 2.522074 0.000000 15 S 5.559849 4.270159 2.453155 2.453081 0.000000 16 O 5.327434 4.400835 3.674771 3.674555 1.447847 17 O 6.962966 5.451131 2.888516 2.888448 1.444205 18 H 5.891244 5.470714 3.827427 1.743730 2.530985 19 H 4.824359 2.630277 1.743729 3.827450 2.531144 16 17 18 19 16 O 0.000000 17 O 2.446602 0.000000 18 H 3.136759 3.222223 0.000000 19 H 3.137256 3.222344 4.602836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225562 0.7400608 0.6792495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8939871736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000160 0.000001 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748377700966E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003350124 -0.000360351 0.007933100 2 6 -0.003343392 0.000372343 0.007925779 3 6 -0.000934902 0.000689513 -0.001177774 4 6 0.000495863 -0.000266721 -0.003616858 5 6 0.000493943 0.000263574 -0.003620542 6 6 -0.000941414 -0.000687461 -0.001177932 7 6 -0.005697920 0.000281610 0.012277065 8 6 -0.005679808 -0.000255023 0.012252303 9 1 0.000048309 0.000056440 -0.000274934 10 1 0.000097598 0.000005242 -0.000441227 11 1 0.000097463 -0.000005901 -0.000441968 12 1 0.000047548 -0.000056349 -0.000275010 13 1 0.000034365 -0.001390784 0.000907489 14 1 0.000035436 0.001391918 0.000904804 15 16 0.010233036 -0.000013850 -0.019324495 16 8 0.005024370 -0.000018183 -0.010532321 17 8 0.004598744 -0.000008886 -0.005584174 18 1 -0.000628748 -0.000339254 0.002132230 19 1 -0.000630368 0.000342124 0.002134464 ------------------------------------------------------------------- Cartesian Forces: Max 0.019324495 RMS 0.004644019 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 = 0.000000900 at pt 33 Maximum DWI gradient std dev = 0.002846656 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 = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 4.64104 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707133 -0.711625 -0.576337 2 6 0 0.707015 0.711193 -0.576786 3 6 0 1.820148 1.412449 -0.116900 4 6 0 2.910563 0.698926 0.402768 5 6 0 2.910685 -0.698339 0.403220 6 6 0 1.820402 -1.412390 -0.116007 7 6 0 -0.672218 -1.261280 -0.750871 8 6 0 -0.672393 1.260599 -0.751697 9 1 0 1.822687 2.500440 -0.106103 10 1 0 3.753921 1.242462 0.827356 11 1 0 3.754134 -1.241450 0.828170 12 1 0 1.823144 -2.500373 -0.104528 13 1 0 -0.992588 -1.282328 -1.809497 14 1 0 -0.992743 1.280958 -1.810344 15 16 0 -1.624212 -0.000024 0.176514 16 8 0 -1.365467 0.000683 1.600279 17 8 0 -3.017337 -0.000236 -0.202096 18 1 0 -0.786133 2.297874 -0.409572 19 1 0 -0.785869 -2.298337 -0.408085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422817 0.000000 3 C 2.441633 1.393672 0.000000 4 C 2.793458 2.411494 1.402916 0.000000 5 C 2.411504 2.793449 2.432122 1.397265 0.000000 6 C 1.393679 2.441629 2.824839 2.432126 1.402920 7 C 1.495056 2.413139 3.709803 4.243774 3.806051 8 C 2.413195 1.495061 2.576585 3.806028 4.243786 9 H 3.432629 2.160480 1.088048 2.165151 3.416919 10 H 3.882232 3.396690 2.158701 1.089476 2.158158 11 H 3.396700 3.882223 3.417109 2.158156 1.089476 12 H 2.160488 3.432627 3.912843 3.416920 2.165151 13 H 2.176106 2.895229 4.247140 4.904496 4.524677 14 H 2.895296 2.176115 3.285940 4.524647 4.904512 15 S 2.551143 2.551060 3.734272 4.593899 4.593945 16 O 3.088805 3.088628 3.884576 4.495110 4.495226 17 O 3.810225 3.810160 5.040259 5.999558 5.999600 18 H 3.363739 2.185179 2.768093 4.108783 4.827462 19 H 2.185182 3.363693 4.543792 4.827492 4.108859 6 7 8 9 10 6 C 0.000000 7 C 2.576633 0.000000 8 C 3.709852 2.521879 0.000000 9 H 3.912843 4.559695 2.859969 0.000000 10 H 3.417115 5.324494 4.699574 2.486669 0.000000 11 H 2.158706 4.699613 5.324507 4.313363 2.483912 12 H 1.088047 2.860060 4.559764 5.000813 4.313366 13 H 3.285991 1.106241 2.772714 5.013647 5.988064 14 H 4.247197 2.772759 1.106242 3.509732 5.430448 15 S 3.734395 1.832240 1.832131 4.267705 5.558029 16 O 3.884865 2.757001 2.756726 4.396004 5.324243 17 O 5.040368 2.718634 2.718553 5.448709 6.960892 18 H 4.543816 3.577295 1.098147 2.634211 4.822446 19 H 2.768187 1.098137 3.577285 5.470285 5.888401 11 12 13 14 15 11 H 0.000000 12 H 2.486671 0.000000 13 H 5.430500 3.509830 0.000000 14 H 5.988084 5.013731 2.563287 0.000000 15 S 5.558093 4.267903 2.446936 2.446891 0.000000 16 O 5.324412 4.396463 3.662203 3.662019 1.447086 17 O 6.960955 5.448896 2.885673 2.885638 1.443657 18 H 5.888366 5.470334 3.849709 1.743264 2.515195 19 H 4.822548 2.634372 1.743262 3.849738 2.515316 16 17 18 19 16 O 0.000000 17 O 2.444838 0.000000 18 H 3.106802 3.209771 0.000000 19 H 3.107241 3.209851 4.596211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368595 0.7426399 0.6798365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2023307353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769274509207E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998367 -0.000294769 0.007180770 2 6 -0.002992408 0.000306305 0.007174092 3 6 -0.000786853 0.000573003 -0.000733120 4 6 0.000591660 -0.000167696 -0.003628375 5 6 0.000589603 0.000164248 -0.003631798 6 6 -0.000793540 -0.000570662 -0.000732721 7 6 -0.003576843 -0.001656866 0.009848086 8 6 -0.003564047 0.001676649 0.009827203 9 1 0.000043072 0.000045304 -0.000245614 10 1 0.000140030 -0.000005265 -0.000492867 11 1 0.000139862 0.000004538 -0.000493597 12 1 0.000042220 -0.000045204 -0.000245604 13 1 0.000071982 -0.001347431 0.000807624 14 1 0.000072846 0.001348155 0.000805189 15 16 0.005765747 -0.000008195 -0.014605524 16 8 0.004787811 -0.000016155 -0.008365054 17 8 0.003191324 -0.000008325 -0.006167828 18 1 -0.000361508 -0.000195458 0.001848549 19 1 -0.000362594 0.000197826 0.001850591 ------------------------------------------------------------------- Cartesian Forces: Max 0.014605524 RMS 0.003690486 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003454662 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 = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 4.88486 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702933 -0.711993 -0.566127 2 6 0 0.702823 0.711578 -0.566585 3 6 0 1.819099 1.413227 -0.117701 4 6 0 2.911605 0.698708 0.397316 5 6 0 2.911723 -0.698126 0.397763 6 6 0 1.819342 -1.413165 -0.116808 7 6 0 -0.676395 -1.264605 -0.737429 8 6 0 -0.676554 1.263949 -0.738284 9 1 0 1.823421 2.501212 -0.110099 10 1 0 3.756840 1.242321 0.818148 11 1 0 3.757050 -1.241323 0.818949 12 1 0 1.823863 -2.501143 -0.108523 13 1 0 -0.991268 -1.305780 -1.797245 14 1 0 -0.991409 1.304417 -1.798132 15 16 0 -1.621955 -0.000027 0.169357 16 8 0 -1.360354 0.000665 1.591924 17 8 0 -3.014435 -0.000245 -0.209297 18 1 0 -0.790730 2.296212 -0.378560 19 1 0 -0.790481 -2.296636 -0.377037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423571 0.000000 3 C 2.442022 1.392796 0.000000 4 C 2.792227 2.409977 1.403335 0.000000 5 C 2.409985 2.792217 2.432559 1.396834 0.000000 6 C 1.392802 2.442017 2.826392 2.432564 1.403339 7 C 1.495750 2.415932 3.712457 4.244524 3.805804 8 C 2.415982 1.495752 2.575983 3.805781 4.244534 9 H 3.433386 2.160303 1.088020 2.165787 3.417322 10 H 3.880967 3.395025 2.158671 1.089512 2.157842 11 H 3.395034 3.880957 3.417543 2.157839 1.089512 12 H 2.160311 3.433384 3.914384 3.417324 2.165787 13 H 2.176822 2.907610 4.255823 4.905760 4.518921 14 H 2.907670 2.176830 3.276376 4.518893 4.905770 15 S 2.540263 2.540194 3.731025 4.592751 4.592793 16 O 3.069563 3.069406 3.876476 4.490432 4.490542 17 O 3.801676 3.801625 5.036799 5.997872 5.997909 18 H 3.363853 2.185662 2.767475 4.106249 4.824613 19 H 2.185666 3.363813 4.543154 4.824639 4.106320 6 7 8 9 10 6 C 0.000000 7 C 2.576032 0.000000 8 C 3.712502 2.528554 0.000000 9 H 3.914385 4.563332 2.859250 0.000000 10 H 3.417550 5.325229 4.698715 2.486877 0.000000 11 H 2.158676 4.698753 5.325242 4.313771 2.483644 12 H 1.088019 2.859343 4.563398 5.002355 4.313774 13 H 3.276420 1.106368 2.797132 5.026144 5.989793 14 H 4.255870 2.797177 1.106368 3.493571 5.421683 15 S 3.731136 1.820852 1.820778 4.266722 5.558399 16 O 3.876744 2.737626 2.737395 4.391587 5.322228 17 O 5.036894 2.709974 2.709927 5.447200 6.960588 18 H 4.543178 3.580680 1.099092 2.635884 4.819044 19 H 2.767565 1.099085 3.580677 5.470200 5.884795 11 12 13 14 15 11 H 0.000000 12 H 2.486878 0.000000 13 H 5.421729 3.493657 0.000000 14 H 5.989805 5.026214 2.610197 0.000000 15 S 5.558460 4.266903 2.443416 2.443395 0.000000 16 O 5.322391 4.392016 3.650958 3.650804 1.446420 17 O 6.960645 5.447364 2.884303 2.884298 1.443045 18 H 5.884766 5.470249 3.876496 1.743305 2.502771 19 H 4.819139 2.636042 1.743302 3.876528 2.502861 16 17 18 19 16 O 0.000000 17 O 2.445482 0.000000 18 H 3.078443 3.201130 0.000000 19 H 3.078824 3.201175 4.592848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489624 0.7449582 0.6800695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4530224134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786679747679E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538533 -0.000229280 0.006334396 2 6 -0.002533675 0.000239899 0.006328832 3 6 -0.000607390 0.000439156 -0.000353791 4 6 0.000776656 -0.000104589 -0.003572791 5 6 0.000774618 0.000100987 -0.003575699 6 6 -0.000613776 -0.000436744 -0.000352893 7 6 -0.002094308 -0.002678750 0.007927322 8 6 -0.002086215 0.002692685 0.007910775 9 1 0.000035809 0.000032892 -0.000197514 10 1 0.000176704 -0.000011213 -0.000526284 11 1 0.000176516 0.000010461 -0.000526940 12 1 0.000034924 -0.000032785 -0.000197415 13 1 0.000111588 -0.001249693 0.000712674 14 1 0.000112181 0.001250017 0.000710553 15 16 0.002426651 -0.000003635 -0.010870884 16 8 0.004174522 -0.000013945 -0.006433144 17 8 0.002005690 -0.000007405 -0.006454349 18 1 -0.000165672 -0.000110588 0.001567676 19 1 -0.000166291 0.000112529 0.001569475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010870884 RMS 0.002986270 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 = 0.000000108 at pt 32 Maximum DWI gradient std dev = 0.004203175 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 5.12874 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698828 -0.712316 -0.555579 2 6 0 0.698725 0.711918 -0.556046 3 6 0 1.818202 1.413913 -0.118049 4 6 0 2.913223 0.698537 0.391010 5 6 0 2.913338 -0.697961 0.391453 6 6 0 1.818434 -1.413846 -0.117154 7 6 0 -0.679209 -1.269609 -0.724508 8 6 0 -0.679357 1.268974 -0.725388 9 1 0 1.824131 2.501880 -0.113661 10 1 0 3.761027 1.242097 0.806788 11 1 0 3.761233 -1.241114 0.807577 12 1 0 1.824554 -2.501809 -0.112082 13 1 0 -0.989041 -1.330925 -1.784719 14 1 0 -0.989172 1.329565 -1.785644 15 16 0 -1.621140 -0.000029 0.163064 16 8 0 -1.355362 0.000648 1.584390 17 8 0 -3.012383 -0.000255 -0.217998 18 1 0 -0.792898 2.295696 -0.347503 19 1 0 -0.792658 -2.296085 -0.345943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424234 0.000000 3 C 2.442392 1.392072 0.000000 4 C 2.791072 2.408547 1.403558 0.000000 5 C 2.408554 2.791062 2.432884 1.396498 0.000000 6 C 1.392078 2.442386 2.827759 2.432890 1.403562 7 C 1.496027 2.419407 3.715661 4.245415 3.805068 8 C 2.419450 1.496028 2.574426 3.805046 4.245424 9 H 3.434044 2.160141 1.087993 2.166302 3.417674 10 H 3.879799 3.393538 2.158568 1.089542 2.157523 11 H 3.393546 3.879789 3.417795 2.157521 1.089542 12 H 2.160148 3.434041 3.915731 3.417677 2.166302 13 H 2.177697 2.920856 4.265271 4.907156 4.512752 14 H 2.920904 2.177704 3.266394 4.512727 4.907158 15 S 2.531017 2.530960 3.729252 4.593517 4.593556 16 O 3.050816 3.050679 3.868737 4.486872 4.486976 17 O 3.793952 3.793914 5.034323 5.997667 5.997699 18 H 3.364027 2.185585 2.765508 4.102640 4.821226 19 H 2.185589 3.363993 4.542313 4.821246 4.102701 6 7 8 9 10 6 C 0.000000 7 C 2.574471 0.000000 8 C 3.715701 2.538584 0.000000 9 H 3.915732 4.567710 2.856872 0.000000 10 H 3.417802 5.326278 4.697372 2.487137 0.000000 11 H 2.158572 4.697406 5.326291 4.314053 2.483212 12 H 1.087992 2.856959 4.567770 5.003690 4.314056 13 H 3.266430 1.106256 2.824458 5.039521 5.991619 14 H 4.265304 2.824499 1.106254 3.476280 5.412278 15 S 3.729352 1.812968 1.812917 4.266851 5.561023 16 O 3.868983 2.720615 2.720425 4.387336 5.321964 17 O 5.034402 2.703981 2.703959 5.446415 6.962235 18 H 4.542336 3.586985 1.099930 2.635533 4.814633 19 H 2.765591 1.099924 3.586985 5.470101 5.880780 11 12 13 14 15 11 H 0.000000 12 H 2.487137 0.000000 13 H 5.412316 3.476349 0.000000 14 H 5.991623 5.039573 2.660491 0.000000 15 S 5.561082 4.267015 2.442272 2.442266 0.000000 16 O 5.322120 4.387731 3.641178 3.641050 1.445962 17 O 6.962285 5.446555 2.884304 2.884323 1.442486 18 H 5.880761 5.470150 3.905950 1.743612 2.493394 19 H 4.814717 2.635681 1.743609 3.905982 2.493460 16 17 18 19 16 O 0.000000 17 O 2.448330 0.000000 18 H 3.052183 3.195978 0.000000 19 H 3.052508 3.195995 4.591781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591442 0.7468828 0.6799204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6441792500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801389280676E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.75D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-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 -0.002041112 -0.000171407 0.005480898 2 6 -0.002037438 0.000180788 0.005476658 3 6 -0.000403714 0.000307830 -0.000059681 4 6 0.001014380 -0.000066195 -0.003471128 5 6 0.001012509 0.000062603 -0.003473340 6 6 -0.000409398 -0.000305549 -0.000058406 7 6 -0.001178619 -0.002923128 0.006499350 8 6 -0.001174021 0.002932823 0.006486784 9 1 0.000028382 0.000021685 -0.000138225 10 1 0.000204140 -0.000013321 -0.000539697 11 1 0.000203946 0.000012595 -0.000540230 12 1 0.000027537 -0.000021576 -0.000138054 13 1 0.000136540 -0.001105449 0.000629415 14 1 0.000136881 0.001105489 0.000627615 15 16 0.000209539 -0.000000834 -0.008096366 16 8 0.003235349 -0.000011732 -0.004857090 17 8 0.001131563 -0.000006233 -0.006451065 18 1 -0.000048096 -0.000074146 0.001310522 19 1 -0.000048369 0.000075757 0.001312040 ------------------------------------------------------------------- Cartesian Forces: Max 0.008096366 RMS 0.002475608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005025019 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.37276 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695043 -0.712585 -0.544939 2 6 0 0.694947 0.712206 -0.545414 3 6 0 1.817585 1.414462 -0.117938 4 6 0 2.915635 0.698397 0.383856 5 6 0 2.915746 -0.697829 0.384295 6 6 0 1.817806 -1.414391 -0.117040 7 6 0 -0.681032 -1.275418 -0.711944 8 6 0 -0.681173 1.274801 -0.712847 9 1 0 1.824796 2.502407 -0.116330 10 1 0 3.766570 1.241849 0.793391 11 1 0 3.766772 -1.240884 0.794168 12 1 0 1.825200 -2.502333 -0.114745 13 1 0 -0.986042 -1.356477 -1.771968 14 1 0 -0.986165 1.355114 -1.772930 15 16 0 -1.621560 -0.000029 0.157556 16 8 0 -1.351180 0.000631 1.577760 17 8 0 -3.011105 -0.000263 -0.228007 18 1 0 -0.793350 2.295687 -0.317020 19 1 0 -0.793114 -2.296041 -0.315425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424791 0.000000 3 C 2.442695 1.391479 0.000000 4 C 2.790082 2.407320 1.403660 0.000000 5 C 2.407326 2.790073 2.433098 1.396226 0.000000 6 C 1.391484 2.442689 2.828852 2.433104 1.403663 7 C 1.496080 2.423159 3.719056 4.246497 3.804230 8 C 2.423193 1.496079 2.572395 3.804212 4.246507 9 H 3.434563 2.159975 1.087970 2.166695 3.417939 10 H 3.878817 3.392313 2.158439 1.089564 2.157223 11 H 3.392319 3.878808 3.417913 2.157220 1.089564 12 H 2.159981 3.434560 3.916803 3.417941 2.166695 13 H 2.178587 2.934213 4.274837 4.908479 4.506355 14 H 2.934247 2.178593 3.256307 4.506335 4.908473 15 S 2.523467 2.523420 3.728860 4.596210 4.596247 16 O 3.033407 3.033289 3.862043 4.485309 4.485406 17 O 3.787266 3.787239 5.032873 5.999063 5.999090 18 H 3.364069 2.185087 2.762820 4.098675 4.817715 19 H 2.185091 3.364041 4.541209 4.817725 4.098724 6 7 8 9 10 6 C 0.000000 7 C 2.572434 0.000000 8 C 3.719091 2.550219 0.000000 9 H 3.916804 4.572296 2.853547 0.000000 10 H 3.417920 5.327648 4.695984 2.487385 0.000000 11 H 2.158442 4.696012 5.327662 4.314221 2.482733 12 H 1.087970 2.853623 4.572348 5.004740 4.314224 13 H 3.256333 1.106007 2.852771 5.053012 5.993303 14 H 4.274855 2.852805 1.106005 3.458628 5.402530 15 S 3.728949 1.807551 1.807517 4.267853 5.565832 16 O 3.862267 2.705577 2.705420 4.383565 5.324211 17 O 5.032937 2.699899 2.699897 5.446262 6.965844 18 H 4.541234 3.594631 1.100668 2.633951 4.810038 19 H 2.762891 1.100664 3.594633 5.469753 5.876807 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402560 3.458677 0.000000 14 H 5.993297 5.053043 2.711591 0.000000 15 S 5.565889 4.268000 2.442723 2.442727 0.000000 16 O 5.324360 4.383924 3.632595 3.632490 1.445713 17 O 6.965888 5.446377 2.885137 2.885172 1.442046 18 H 5.876801 5.469800 3.936026 1.743998 2.486255 19 H 4.810105 2.634083 1.743995 3.936055 2.486304 16 17 18 19 16 O 0.000000 17 O 2.452784 0.000000 18 H 3.027977 3.193391 0.000000 19 H 3.028249 3.193387 4.591728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680597 0.7483301 0.6793931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7830129225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813934260838E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001562437 -0.000126116 0.004691560 2 6 -0.001559844 0.000134130 0.004688556 3 6 -0.000191609 0.000193034 0.000146701 4 6 0.001258276 -0.000043167 -0.003345611 5 6 0.001256648 0.000039739 -0.003347048 6 6 -0.000196361 -0.000191019 0.000148180 7 6 -0.000654158 -0.002686085 0.005436124 8 6 -0.000651811 0.002693019 0.005426833 9 1 0.000023035 0.000012929 -0.000078521 10 1 0.000221451 -0.000013052 -0.000536500 11 1 0.000221261 0.000012385 -0.000536881 12 1 0.000022283 -0.000012821 -0.000078303 13 1 0.000144401 -0.000936335 0.000556563 14 1 0.000144556 0.000936240 0.000555068 15 16 -0.001128328 0.000000382 -0.006063396 16 8 0.002078161 -0.000009644 -0.003611350 17 8 0.000557045 -0.000004971 -0.006223781 18 1 0.000008745 -0.000066243 0.001085293 19 1 0.000008685 0.000067596 0.001086514 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223781 RMS 0.002089618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005778221 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 = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 5.61686 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691737 -0.712804 -0.534331 2 6 0 0.691646 0.712443 -0.534811 3 6 0 1.817370 1.414857 -0.117409 4 6 0 2.919014 0.698276 0.375828 5 6 0 2.919121 -0.697716 0.376264 6 6 0 1.817581 -1.414781 -0.116507 7 6 0 -0.682181 -1.281314 -0.699582 8 6 0 -0.682318 1.280712 -0.700505 9 1 0 1.825459 2.502782 -0.117821 10 1 0 3.773503 1.241625 0.778075 11 1 0 3.773700 -1.240679 0.778844 12 1 0 1.825842 -2.502705 -0.116230 13 1 0 -0.982477 -1.381321 -1.759020 14 1 0 -0.982597 1.379954 -1.760018 15 16 0 -1.622981 -0.000028 0.152744 16 8 0 -1.348535 0.000616 1.572069 17 8 0 -3.010442 -0.000271 -0.239126 18 1 0 -0.792815 2.295670 -0.287515 19 1 0 -0.792579 -2.295991 -0.285885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425248 0.000000 3 C 2.442912 1.390995 0.000000 4 C 2.789319 2.406374 1.403705 0.000000 5 C 2.406378 2.789311 2.433214 1.395992 0.000000 6 C 1.390998 2.442907 2.829638 2.433220 1.403708 7 C 1.496048 2.426853 3.722367 4.247810 3.803605 8 C 2.426880 1.496048 2.570299 3.803593 4.247820 9 H 3.434939 2.159798 1.087956 2.166978 3.418100 10 H 3.878078 3.391393 2.158322 1.089579 2.156957 11 H 3.391397 3.878071 3.417947 2.156955 1.089579 12 H 2.159803 3.434937 3.917571 3.418102 2.166978 13 H 2.179397 2.947070 4.283999 4.909576 4.499914 14 H 2.947090 2.179401 3.246413 4.499899 4.909564 15 S 2.517546 2.517507 3.729732 4.600773 4.600807 16 O 3.018044 3.017942 3.857119 4.486612 4.486703 17 O 3.781663 3.781646 5.032413 6.002048 6.002071 18 H 3.363886 2.184350 2.760043 4.095041 4.814502 19 H 2.184353 3.363861 4.539891 4.814501 4.095075 6 7 8 9 10 6 C 0.000000 7 C 2.570331 0.000000 8 C 3.722396 2.562027 0.000000 9 H 3.917571 4.576690 2.849899 0.000000 10 H 3.417953 5.329335 4.694898 2.487574 0.000000 11 H 2.158324 4.694919 5.329351 4.314296 2.482304 12 H 1.087955 2.849960 4.576734 5.005487 4.314298 13 H 3.246428 1.105708 2.880447 5.065994 5.994668 14 H 4.284001 2.880472 1.105705 3.441327 5.392730 15 S 3.729811 1.803679 1.803656 4.269544 5.572682 16 O 3.857321 2.692167 2.692040 4.380730 5.329709 17 O 5.032463 2.697015 2.697026 5.446644 6.971292 18 H 4.539918 3.602340 1.101321 2.631929 4.806012 19 H 2.760101 1.101318 3.602343 5.469058 5.873316 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 H 5.392750 3.441354 0.000000 14 H 5.994655 5.066005 2.761275 0.000000 15 S 5.572735 4.269674 2.443984 2.443992 0.000000 16 O 5.329850 4.381054 3.624900 3.624815 1.445615 17 O 6.971331 5.446735 2.886177 2.886224 1.441739 18 H 5.873324 5.469104 3.965042 1.744367 2.480571 19 H 4.806062 2.632041 1.744365 3.965065 2.480607 16 17 18 19 16 O 0.000000 17 O 2.458122 0.000000 18 H 3.005686 3.192422 0.000000 19 H 3.005908 3.192403 4.591661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763121 0.7492458 0.6784992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8774871928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000257 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824685465050E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001136101 -0.000093370 0.004007105 2 6 -0.001134352 0.000100029 0.004005073 3 6 0.000012607 0.000101696 0.000273580 4 6 0.001468926 -0.000028950 -0.003211326 5 6 0.001467560 0.000025793 -0.003212040 6 6 0.000008833 -0.000099989 0.000275125 7 6 -0.000352855 -0.002240827 0.004609192 8 6 -0.000351793 0.002246017 0.004602462 9 1 0.000021326 0.000006606 -0.000027846 10 1 0.000229575 -0.000011840 -0.000522402 11 1 0.000229392 0.000011258 -0.000522629 12 1 0.000020700 -0.000006504 -0.000027607 13 1 0.000140778 -0.000765092 0.000490036 14 1 0.000140817 0.000764979 0.000488825 15 16 -0.001869280 0.000000584 -0.004541920 16 8 0.000827719 -0.000007752 -0.002612373 17 8 0.000216756 -0.000003769 -0.005857987 18 1 0.000029672 -0.000068890 0.000891903 19 1 0.000029721 0.000070019 0.000892830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857987 RMS 0.001789308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006351816 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.86094 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689018 -0.712981 -0.523821 2 6 0 0.688931 0.712637 -0.524306 3 6 0 1.817664 1.415100 -0.116542 4 6 0 2.923445 0.698166 0.366922 5 6 0 2.923549 -0.697614 0.367357 6 6 0 1.817865 -1.415021 -0.115635 7 6 0 -0.682840 -1.286817 -0.687391 8 6 0 -0.682975 1.286228 -0.688330 9 1 0 1.826222 2.503016 -0.118082 10 1 0 3.781789 1.241453 0.760989 11 1 0 3.781980 -1.240525 0.761753 12 1 0 1.826587 -2.502936 -0.116483 13 1 0 -0.978514 -1.404555 -1.746002 14 1 0 -0.978632 1.403182 -1.747031 15 16 0 -1.625192 -0.000028 0.148593 16 8 0 -1.348124 0.000601 1.567401 17 8 0 -3.010215 -0.000278 -0.251143 18 1 0 -0.791805 2.295363 -0.259406 19 1 0 -0.791566 -2.295654 -0.257747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425618 0.000000 3 C 2.443041 1.390599 0.000000 4 C 2.788803 2.405733 1.403739 0.000000 5 C 2.405735 2.788797 2.433250 1.395781 0.000000 6 C 1.390601 2.443037 2.830121 2.433254 1.403741 7 C 1.496007 2.430260 3.725418 4.249355 3.803379 8 C 2.430281 1.496007 2.568413 3.803372 4.249367 9 H 3.435185 2.159609 1.087951 2.167167 3.418160 10 H 3.877600 3.390782 2.158240 1.089589 2.156735 11 H 3.390784 3.877595 3.417936 2.156733 1.089589 12 H 2.159612 3.435184 3.918046 3.418162 2.167167 13 H 2.180061 2.958955 4.292343 4.910312 4.493567 14 H 2.958960 2.180063 3.236960 4.493557 4.910295 15 S 2.513168 2.513136 3.731775 4.607086 4.607117 16 O 3.005388 3.005300 3.854696 4.491553 4.491637 17 O 3.777118 3.777108 5.032875 6.006509 6.006528 18 H 3.363464 2.183523 2.757644 4.092238 4.811923 19 H 2.183525 3.363442 4.538472 4.811911 4.092257 6 7 8 9 10 6 C 0.000000 7 C 2.568437 0.000000 8 C 3.725443 2.573045 0.000000 9 H 3.918047 4.580648 2.846371 0.000000 10 H 3.417941 5.331309 4.694321 2.487679 0.000000 11 H 2.158241 4.694334 5.331327 4.314302 2.481979 12 H 1.087950 2.846419 4.580684 5.005952 4.314304 13 H 3.236965 1.105416 2.906256 5.077971 5.995569 14 H 4.292333 2.906273 1.105413 3.424955 5.383115 15 S 3.731845 1.800757 1.800741 4.271839 5.581375 16 O 3.854878 2.680323 2.680220 4.379431 5.339103 17 O 5.032914 2.694841 2.694861 5.447505 6.978368 18 H 4.538502 3.609302 1.101896 2.630049 4.803092 19 H 2.757689 1.101894 3.609304 5.468050 5.870650 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 5.383126 3.424962 0.000000 14 H 5.995550 5.077962 2.807738 0.000000 15 S 5.581425 4.271954 2.445482 2.445492 0.000000 16 O 5.339235 4.379720 3.617971 3.617902 1.445608 17 O 6.978401 5.447575 2.886937 2.886990 1.441554 18 H 5.870671 5.468096 3.991770 1.744683 2.475847 19 H 4.803124 2.630142 1.744681 3.991786 2.475873 16 17 18 19 16 O 0.000000 17 O 2.463665 0.000000 18 H 2.985406 3.192394 0.000000 19 H 2.985583 3.192365 4.591018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842326 0.7495922 0.6772534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9323149650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833971003779E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777492 -0.000070003 0.003442050 2 6 -0.000776347 0.000075413 0.003440689 3 6 0.000196389 0.000035456 0.000333397 4 6 0.001622531 -0.000019315 -0.003075949 5 6 0.001621401 0.000016513 -0.003076077 6 6 0.000193501 -0.000034053 0.000334924 7 6 -0.000163557 -0.001763374 0.003941165 8 6 -0.000163159 0.001767419 0.003936414 9 1 0.000023519 0.000002170 0.000008403 10 1 0.000230183 -0.000010640 -0.000502560 11 1 0.000230018 0.000010132 -0.000502655 12 1 0.000023025 -0.000002072 0.000008640 13 1 0.000131925 -0.000608444 0.000427278 14 1 0.000131902 0.000608376 0.000426331 15 16 -0.002235336 0.000000348 -0.003371843 16 8 -0.000396710 -0.000006109 -0.001795432 17 8 0.000040205 -0.000002736 -0.005433396 18 1 0.000033957 -0.000070862 0.000728982 19 1 0.000034044 0.000071780 0.000729642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433396 RMS 0.001560505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619086 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.10497 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686954 -0.713119 -0.513482 2 6 0 0.686870 0.712790 -0.513971 3 6 0 1.818534 1.415213 -0.115457 4 6 0 2.928888 0.698065 0.357212 5 6 0 2.928989 -0.697521 0.357648 6 6 0 1.818727 -1.415129 -0.114546 7 6 0 -0.683086 -1.291647 -0.675468 8 6 0 -0.683221 1.291070 -0.676420 9 1 0 1.827220 2.503132 -0.117297 10 1 0 3.791266 1.241341 0.742398 11 1 0 3.791452 -1.240431 0.743161 12 1 0 1.827568 -2.503047 -0.115688 13 1 0 -0.974266 -1.425484 -1.733151 14 1 0 -0.974385 1.424108 -1.734207 15 16 0 -1.628000 -0.000027 0.145117 16 8 0 -1.350481 0.000588 1.563873 17 8 0 -3.010251 -0.000284 -0.263801 18 1 0 -0.790603 2.294697 -0.233170 19 1 0 -0.790361 -2.294960 -0.231486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425909 0.000000 3 C 2.443091 1.390279 0.000000 4 C 2.788515 2.405374 1.403782 0.000000 5 C 2.405375 2.788511 2.433225 1.395586 0.000000 6 C 1.390280 2.443089 2.830343 2.433228 1.403784 7 C 1.495976 2.433234 3.728110 4.251086 3.803603 8 C 2.433249 1.495976 2.566879 3.803601 4.251100 9 H 3.435322 2.159415 1.087955 2.167279 3.418135 10 H 3.877358 3.390443 2.158198 1.089593 2.156558 11 H 3.390445 3.877355 3.417905 2.156557 1.089593 12 H 2.159417 3.435321 3.918271 3.418137 2.167280 13 H 2.180530 2.969511 4.299562 4.910570 4.487401 14 H 2.969504 2.180531 3.228130 4.487395 4.910549 15 S 2.510232 2.510205 3.734890 4.614926 4.614955 16 O 2.995984 2.995908 3.855382 4.500611 4.500688 17 O 3.773566 3.773561 5.034164 6.012215 6.012230 18 H 3.362842 2.182706 2.755893 4.090526 4.810177 19 H 2.182706 3.362822 4.537090 4.810154 4.090532 6 7 8 9 10 6 C 0.000000 7 C 2.566895 0.000000 8 C 3.728131 2.582717 0.000000 9 H 3.918271 4.584052 2.843242 0.000000 10 H 3.417908 5.333498 4.694311 2.487704 0.000000 11 H 2.158199 4.694318 5.333517 4.314262 2.481772 12 H 1.087955 2.843277 4.584081 5.006180 4.314264 13 H 3.228127 1.105166 2.929344 5.088550 5.995882 14 H 4.299540 2.929352 1.105164 3.409938 5.373863 15 S 3.734952 1.798472 1.798461 4.274718 5.591617 16 O 3.855545 2.670193 2.670111 4.380279 5.352743 17 O 5.034193 2.693100 2.693124 5.448824 6.986752 18 H 4.537123 3.615114 1.102392 2.628663 4.801543 19 H 2.755925 1.102391 3.615115 5.466851 5.869002 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 5.373866 3.409927 0.000000 14 H 5.995858 5.088525 2.849593 0.000000 15 S 5.591665 4.274819 2.446872 2.446882 0.000000 16 O 5.352866 4.380537 3.611867 3.611812 1.445643 17 O 6.986781 5.448876 2.887113 2.887167 1.441469 18 H 5.869036 5.466898 4.015398 1.744939 2.471860 19 H 4.801560 2.628738 1.744937 4.015408 2.471879 16 17 18 19 16 O 0.000000 17 O 2.468852 0.000000 18 H 2.967451 3.192916 0.000000 19 H 2.967590 3.192882 4.589657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918845 0.7493608 0.6756865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9499753294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000346 0.000000 0.000474 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842117316579E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490060 -0.000052648 0.002992758 2 6 -0.000489323 0.000056977 0.002991819 3 6 0.000351721 -0.000007813 0.000340599 4 6 0.001712530 -0.000012009 -0.002942959 5 6 0.001711595 0.000009574 -0.002942671 6 6 0.000349559 0.000008941 0.000342061 7 6 -0.000030227 -0.001340301 0.003400314 8 6 -0.000030133 0.001343547 0.003397072 9 1 0.000028651 -0.000000892 0.000029446 10 1 0.000225246 -0.000009797 -0.000480313 11 1 0.000225104 0.000009360 -0.000480310 12 1 0.000028275 0.000000984 0.000029676 13 1 0.000121722 -0.000475900 0.000368771 14 1 0.000121672 0.000475896 0.000368061 15 16 -0.002377438 0.000000036 -0.002461226 16 8 -0.001494865 -0.000004749 -0.001132501 17 8 -0.000028976 -0.000001933 -0.005013272 18 1 0.000032432 -0.000068008 0.000596119 19 1 0.000032516 0.000068733 0.000596556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013272 RMS 0.001396516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006467141 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.34896 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685555 -0.713220 -0.503400 2 6 0 0.685473 0.712906 -0.503892 3 6 0 1.819990 1.415227 -0.114302 4 6 0 2.935167 0.697972 0.346879 5 6 0 2.935265 -0.697436 0.347316 6 6 0 1.820176 -1.415139 -0.113385 7 6 0 -0.682954 -1.295689 -0.663952 8 6 0 -0.683089 1.295123 -0.664914 9 1 0 1.828566 2.503158 -0.115816 10 1 0 3.801638 1.241281 0.722722 11 1 0 3.801818 -1.240388 0.723486 12 1 0 1.828900 -2.503069 -0.114199 13 1 0 -0.969829 -1.443712 -1.720726 14 1 0 -0.969948 1.442334 -1.721804 15 16 0 -1.631216 -0.000027 0.142326 16 8 0 -1.355805 0.000576 1.561541 17 8 0 -3.010392 -0.000288 -0.276818 18 1 0 -0.789335 2.293729 -0.209184 19 1 0 -0.789090 -2.293967 -0.207482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426126 0.000000 3 C 2.443077 1.390023 0.000000 4 C 2.788403 2.405235 1.403839 0.000000 5 C 2.405236 2.788401 2.433162 1.395408 0.000000 6 C 1.390024 2.443076 2.830366 2.433164 1.403840 7 C 1.495950 2.435706 3.730403 4.252913 3.804219 8 C 2.435717 1.495951 2.565736 3.804221 4.252927 9 H 3.435372 2.159228 1.087966 2.167337 3.418052 10 H 3.877296 3.390316 2.158192 1.089594 2.156423 11 H 3.390317 3.877295 3.417868 2.156422 1.089594 12 H 2.159230 3.435372 3.918306 3.418053 2.167337 13 H 2.180779 2.978541 4.305486 4.910274 4.481459 14 H 2.978525 2.180778 3.220023 4.481456 4.910251 15 S 2.508592 2.508569 3.738933 4.623948 4.623975 16 O 2.990091 2.990025 3.859451 4.513780 4.513851 17 O 3.770894 3.770892 5.036138 6.018824 6.018837 18 H 3.362084 2.181952 2.754876 4.089934 4.809304 19 H 2.181950 3.362065 4.535868 4.809273 4.089930 6 7 8 9 10 6 C 0.000000 7 C 2.565746 0.000000 8 C 3.730421 2.590812 0.000000 9 H 3.918307 4.586875 2.840646 0.000000 10 H 3.417870 5.335789 4.694806 2.487667 0.000000 11 H 2.158193 4.694808 5.335809 4.314196 2.481669 12 H 1.087966 2.840670 4.586899 5.006227 4.314197 13 H 3.220013 1.104979 2.949267 5.097502 5.995541 14 H 4.305457 2.949269 1.104978 3.396502 5.365087 15 S 3.738988 1.796670 1.796662 4.278161 5.602999 16 O 3.859597 2.661927 2.661861 4.383682 5.370492 17 O 5.036159 2.691636 2.691663 5.450567 6.996022 18 H 4.535904 3.619676 1.102811 2.627924 4.801367 19 H 2.754898 1.102810 3.619676 5.465614 5.868393 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 5.365084 3.396476 0.000000 14 H 5.995514 5.097465 2.886046 0.000000 15 S 5.603043 4.278250 2.447983 2.447991 0.000000 16 O 5.370606 4.383913 3.606692 3.606648 1.445691 17 O 6.996046 5.450606 2.886562 2.886616 1.441461 18 H 5.868436 5.465661 4.035567 1.745140 2.468530 19 H 4.801371 2.627983 1.745139 4.035570 2.468542 16 17 18 19 16 O 0.000000 17 O 2.473302 0.000000 18 H 2.952101 3.193773 0.000000 19 H 2.952210 3.193737 4.587696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991813 0.7485921 0.6738546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9334854399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849432804569E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269701 -0.000039113 0.002644127 2 6 -0.000269207 0.000042566 0.002643460 3 6 0.000474819 -0.000032864 0.000311141 4 6 0.001746136 -0.000006179 -0.002814495 5 6 0.001745365 0.000004076 -0.002813954 6 6 0.000473215 0.000033764 0.000312543 7 6 0.000069144 -0.001001180 0.002974876 8 6 0.000069129 0.001003861 0.002972756 9 1 0.000035139 -0.000002881 0.000037967 10 1 0.000216864 -0.000009233 -0.000457397 11 1 0.000216744 0.000008857 -0.000457332 12 1 0.000034859 0.000002961 0.000038185 13 1 0.000111905 -0.000370799 0.000317148 14 1 0.000111847 0.000370849 0.000316638 15 16 -0.002393525 -0.000000198 -0.001757564 16 8 -0.002400525 -0.000003684 -0.000614204 17 8 -0.000031962 -0.000001366 -0.004638919 18 1 0.000029844 -0.000061190 0.000492378 19 1 0.000029909 0.000061752 0.000492648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638919 RMS 0.001286962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005925785 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.59297 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684769 -0.713288 -0.493654 2 6 0 0.684688 0.712985 -0.494148 3 6 0 1.821976 1.415175 -0.113212 4 6 0 2.942027 0.697890 0.336156 5 6 0 2.942122 -0.697362 0.336596 6 6 0 1.822157 -1.415085 -0.112290 7 6 0 -0.682485 -1.298961 -0.652932 8 6 0 -0.682620 1.298405 -0.653900 9 1 0 1.830316 2.503123 -0.114034 10 1 0 3.812535 1.241260 0.702449 11 1 0 3.812711 -1.240382 0.703218 12 1 0 1.830638 -2.503031 -0.112406 13 1 0 -0.965295 -1.459224 -1.708891 14 1 0 -0.965417 1.457848 -1.709986 15 16 0 -1.634669 -0.000028 0.140191 16 8 0 -1.363908 0.000567 1.560342 17 8 0 -3.010506 -0.000292 -0.289947 18 1 0 -0.788040 2.292560 -0.187533 19 1 0 -0.787793 -2.292778 -0.185819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426273 0.000000 3 C 2.443017 1.389822 0.000000 4 C 2.788408 2.405247 1.403903 0.000000 5 C 2.405247 2.788408 2.433078 1.395252 0.000000 6 C 1.389823 2.443017 2.830260 2.433079 1.403904 7 C 1.495917 2.437684 3.732313 4.254738 3.805110 8 C 2.437692 1.495918 2.564953 3.805115 4.254753 9 H 3.435358 2.159061 1.087980 2.167358 3.417935 10 H 3.877350 3.390332 2.158211 1.089590 2.156322 11 H 3.390332 3.877351 3.417831 2.156321 1.089590 12 H 2.159062 3.435359 3.918216 3.417936 2.167358 13 H 2.180810 2.986057 4.310132 4.909432 4.475753 14 H 2.986035 2.180809 3.212642 4.475752 4.909408 15 S 2.508046 2.508026 3.743716 4.633750 4.633775 16 O 2.987569 2.987510 3.866750 4.530559 4.530624 17 O 3.768941 3.768942 5.038617 6.025953 6.025964 18 H 3.361250 2.181284 2.754544 4.090309 4.809205 19 H 2.181282 3.361232 4.534874 4.809169 4.090298 6 7 8 9 10 6 C 0.000000 7 C 2.564958 0.000000 8 C 3.732329 2.597366 0.000000 9 H 3.918216 4.589164 2.838600 0.000000 10 H 3.417832 5.338070 4.695676 2.487596 0.000000 11 H 2.158212 4.695674 5.338090 4.314119 2.481643 12 H 1.087980 2.838616 4.589183 5.006154 4.314119 13 H 3.212627 1.104860 2.966046 5.104821 5.994568 14 H 4.310097 2.966042 1.104859 3.384640 5.356826 15 S 3.743766 1.795251 1.795245 4.282116 5.615066 16 O 3.866882 2.655502 2.655448 4.389691 5.391741 17 O 5.038634 2.690349 2.690376 5.452668 7.005726 18 H 4.534911 3.623088 1.103158 2.627837 4.802353 19 H 2.754558 1.103157 3.623087 5.464459 5.868685 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 5.356818 3.384604 0.000000 14 H 5.994539 5.104777 2.917071 0.000000 15 S 5.615107 4.282194 2.448758 2.448766 0.000000 16 O 5.391845 4.389899 3.602466 3.602431 1.445732 17 O 7.005746 5.452697 2.885268 2.885320 1.441508 18 H 5.868733 5.464506 4.052386 1.745300 2.465795 19 H 4.802349 2.627884 1.745299 4.052385 2.465804 16 17 18 19 16 O 0.000000 17 O 2.476863 0.000000 18 H 2.939375 3.194842 0.000000 19 H 2.939459 3.194807 4.585339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060196 0.7473742 0.6718317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8878831110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000400 0.000000 0.000341 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856172754140E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107314 -0.000028434 0.002375933 2 6 -0.000106978 0.000031209 0.002375426 3 6 0.000565796 -0.000045502 0.000260565 4 6 0.001737504 -0.000001792 -0.002692376 5 6 0.001736865 -0.000000034 -0.002691698 6 6 0.000564593 0.000046208 0.000261900 7 6 0.000142520 -0.000746196 0.002652716 8 6 0.000142481 0.000748477 0.002651397 9 1 0.000041508 -0.000004003 0.000038073 10 1 0.000206846 -0.000008750 -0.000434772 11 1 0.000206749 0.000008421 -0.000434671 12 1 0.000041302 0.000004073 0.000038279 13 1 0.000103084 -0.000291817 0.000275011 14 1 0.000103029 0.000291913 0.000274655 15 16 -0.002344540 -0.000000328 -0.001222647 16 8 -0.003091433 -0.000002876 -0.000229472 17 8 0.000002270 -0.000001003 -0.004328038 18 1 0.000027838 -0.000053224 0.000414786 19 1 0.000027879 0.000053656 0.000414932 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328038 RMS 0.001216435 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005214851 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24409 NET REACTION COORDINATE UP TO THIS POINT = 6.83707 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684498 -0.713325 -0.484280 2 6 0 0.684418 0.713033 -0.484776 3 6 0 1.824398 1.415086 -0.112285 4 6 0 2.949217 0.697819 0.325256 5 6 0 2.949310 -0.697298 0.325698 6 6 0 1.824574 -1.414993 -0.111357 7 6 0 -0.681736 -1.301569 -0.642396 8 6 0 -0.681871 1.301022 -0.643369 9 1 0 1.832459 2.503051 -0.112267 10 1 0 3.823626 1.241265 0.682004 11 1 0 3.823797 -1.240401 0.682778 12 1 0 1.832772 -2.502956 -0.110629 13 1 0 -0.960755 -1.472343 -1.697659 14 1 0 -0.960878 1.470971 -1.698767 15 16 0 -1.638231 -0.000028 0.138635 16 8 0 -1.374336 0.000559 1.560101 17 8 0 -3.010498 -0.000294 -0.303031 18 1 0 -0.786720 2.291278 -0.167985 19 1 0 -0.786471 -2.291477 -0.166265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426358 0.000000 3 C 2.442926 1.389670 0.000000 4 C 2.788481 2.405347 1.403970 0.000000 5 C 2.405347 2.788483 2.432986 1.395117 0.000000 6 C 1.389670 2.442927 2.830078 2.432987 1.403970 7 C 1.495870 2.439230 3.733890 4.256492 3.806158 8 C 2.439235 1.495871 2.564458 3.806164 4.256507 9 H 3.435300 2.158918 1.087995 2.167357 3.417807 10 H 3.877469 3.390433 2.158245 1.089585 2.156249 11 H 3.390433 3.877472 3.417796 2.156249 1.089585 12 H 2.158919 3.435300 3.918051 3.417807 2.167357 13 H 2.180654 2.992248 4.313668 4.908122 4.470265 14 H 2.992222 2.180653 3.205903 4.470266 4.908098 15 S 2.508363 2.508345 3.749041 4.643974 4.643997 16 O 2.987962 2.987910 3.876810 4.550178 4.550238 17 O 3.767527 3.767529 5.041419 6.033267 6.033276 18 H 3.360381 2.180702 2.754769 4.091408 4.809701 19 H 2.180699 3.360364 4.534111 4.809662 4.091392 6 7 8 9 10 6 C 0.000000 7 C 2.564461 0.000000 8 C 3.733904 2.602591 0.000000 9 H 3.918051 4.591007 2.837041 0.000000 10 H 3.417797 5.340256 4.696775 2.487512 0.000000 11 H 2.158245 4.696771 5.340275 4.314042 2.481666 12 H 1.087995 2.837051 4.591023 5.006007 4.314042 13 H 3.205885 1.104805 2.980077 5.110701 5.993060 14 H 4.313630 2.980070 1.104805 3.374153 5.349049 15 S 3.749085 1.794129 1.794125 4.286496 5.627428 16 O 3.876930 2.650703 2.650658 4.398046 5.415645 17 O 5.041432 2.689167 2.689193 5.455031 7.015485 18 H 4.534149 3.625553 1.103445 2.628317 4.804196 19 H 2.754777 1.103444 3.625551 5.463443 5.869653 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.349039 3.374111 0.000000 14 H 5.993031 5.110652 2.943315 0.000000 15 S 5.627465 4.286566 2.449216 2.449223 0.000000 16 O 5.415742 4.398235 3.599096 3.599067 1.445755 17 O 7.015502 5.455053 2.883291 2.883339 1.441591 18 H 5.869703 5.463489 4.066329 1.745431 2.463568 19 H 4.804186 2.628356 1.745430 4.066325 2.463574 16 17 18 19 16 O 0.000000 17 O 2.479574 0.000000 18 H 2.928987 3.196049 0.000000 19 H 2.929053 3.196017 4.582755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123544 0.7458175 0.6696907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8195669839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862518643582E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008468 -0.000020008 0.002167909 2 6 0.000008713 0.000022280 0.002167504 3 6 0.000628219 -0.000050882 0.000201700 4 6 0.001700843 0.000001433 -0.002578072 5 6 0.001700307 -0.000003051 -0.002577337 6 6 0.000627301 0.000051436 0.000202979 7 6 0.000194642 -0.000562766 0.002416103 8 6 0.000194615 0.000564777 0.002415340 9 1 0.000046850 -0.000004512 0.000033547 10 1 0.000196354 -0.000008230 -0.000413098 11 1 0.000196276 0.000007938 -0.000412981 12 1 0.000046697 0.000004571 0.000033744 13 1 0.000095383 -0.000234834 0.000243106 14 1 0.000095331 0.000234960 0.000242862 15 16 -0.002265985 -0.000000372 -0.000823320 16 8 -0.003582761 -0.000002289 0.000042047 17 8 0.000055250 -0.000000791 -0.004079366 18 1 0.000026738 -0.000046306 0.000358636 19 1 0.000026758 0.000046646 0.000358699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079366 RMS 0.001169493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004575471 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.08125 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684630 -0.713337 -0.475269 2 6 0 0.684552 0.713054 -0.475767 3 6 0 1.827151 1.414976 -0.111569 4 6 0 2.956542 0.697759 0.314323 5 6 0 2.956633 -0.697246 0.314768 6 6 0 1.827324 -1.414880 -0.110637 7 6 0 -0.680769 -1.303655 -0.632263 8 6 0 -0.680904 1.303116 -0.633239 9 1 0 1.834942 2.502957 -0.110711 10 1 0 3.834673 1.241285 0.661666 11 1 0 3.834839 -1.240435 0.662446 12 1 0 1.835248 -2.502860 -0.109063 13 1 0 -0.956272 -1.483564 -1.686930 14 1 0 -0.956398 1.482198 -1.688048 15 16 0 -1.641817 -0.000029 0.137555 16 8 0 -1.386564 0.000552 1.560601 17 8 0 -3.010312 -0.000297 -0.316008 18 1 0 -0.785360 2.289930 -0.150117 19 1 0 -0.785111 -2.290115 -0.148394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426390 0.000000 3 C 2.442815 1.389557 0.000000 4 C 2.788590 2.405497 1.404033 0.000000 5 C 2.405497 2.788592 2.432894 1.395005 0.000000 6 C 1.389557 2.442816 2.829856 2.432894 1.404033 7 C 1.495807 2.440431 3.735202 4.258135 3.807268 8 C 2.440435 1.495808 2.564175 3.807275 4.258150 9 H 3.435210 2.158800 1.088010 2.167344 3.417678 10 H 3.877620 3.390582 2.158288 1.089578 2.156199 11 H 3.390582 3.877622 3.417765 2.156198 1.089578 12 H 2.158801 3.435211 3.917845 3.417678 2.167344 13 H 2.180352 2.997390 4.316334 4.906455 4.464966 14 H 2.997362 2.180350 3.199680 4.464968 4.906431 15 S 2.509326 2.509311 3.754736 4.654360 4.654380 16 O 2.990695 2.990648 3.889051 4.571858 4.571912 17 O 3.766483 3.766485 5.044387 6.040526 6.040534 18 H 3.359496 2.180190 2.755403 4.092988 4.810598 19 H 2.180187 3.359479 4.533538 4.810558 4.092969 6 7 8 9 10 6 C 0.000000 7 C 2.564175 0.000000 8 C 3.735214 2.606772 0.000000 9 H 3.917845 4.592506 2.835866 0.000000 10 H 3.417765 5.342302 4.697982 2.487430 0.000000 11 H 2.158288 4.697977 5.342320 4.313970 2.481719 12 H 1.088010 2.835873 4.592520 5.005818 4.313971 13 H 3.199661 1.104804 2.991936 5.115437 5.991149 14 H 4.316295 2.991927 1.104803 3.364747 5.341681 15 S 3.754776 1.793231 1.793227 4.291204 5.639813 16 O 3.889160 2.647217 2.647180 4.408335 5.441399 17 O 5.044398 2.688035 2.688059 5.457556 7.025041 18 H 4.533575 3.627294 1.103684 2.629243 4.806595 19 H 2.755408 1.103685 3.627292 5.462567 5.871063 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341669 3.364702 0.000000 14 H 5.991119 5.115386 2.965761 0.000000 15 S 5.639847 4.291266 2.449407 2.449413 0.000000 16 O 5.441488 4.408506 3.596417 3.596393 1.445757 17 O 7.025056 5.457573 2.880727 2.880772 1.441700 18 H 5.871114 5.462611 4.078022 1.745542 2.461745 19 H 4.806582 2.629275 1.745541 4.078016 2.461749 16 17 18 19 16 O 0.000000 17 O 2.481576 0.000000 18 H 2.920489 3.197354 0.000000 19 H 2.920543 3.197324 4.580046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182030 0.7440262 0.6674894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7348107462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868583387905E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088998 -0.000013467 0.002003332 2 6 0.000089186 0.000015383 0.002002996 3 6 0.000667222 -0.000052581 0.000143071 4 6 0.001647210 0.000003765 -0.002472244 5 6 0.001646755 -0.000005234 -0.002471495 6 6 0.000666502 0.000053015 0.000144290 7 6 0.000230021 -0.000434721 0.002245001 8 6 0.000230015 0.000436549 0.002244608 9 1 0.000050829 -0.000004660 0.000027067 10 1 0.000185916 -0.000007680 -0.000392833 11 1 0.000185852 0.000007416 -0.000392711 12 1 0.000050712 0.000004708 0.000027254 13 1 0.000088671 -0.000194877 0.000220263 14 1 0.000088625 0.000195024 0.000220093 15 16 -0.002176179 -0.000000369 -0.000529361 16 8 -0.003909404 -0.000001865 0.000224757 17 8 0.000116261 -0.000000682 -0.003881837 18 1 0.000026401 -0.000041236 0.000318871 19 1 0.000026406 0.000041513 0.000318879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003909404 RMS 0.001134780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004110864 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.32551 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685067 -0.713327 -0.466588 2 6 0 0.684989 0.713052 -0.467086 3 6 0 1.830143 1.414855 -0.111079 4 6 0 2.963875 0.697710 0.303437 5 6 0 2.963964 -0.697203 0.303886 6 6 0 1.830313 -1.414758 -0.110141 7 6 0 -0.679639 -1.305357 -0.622421 8 6 0 -0.679775 1.304826 -0.623397 9 1 0 1.837698 2.502851 -0.109458 10 1 0 3.845534 1.241314 0.641576 11 1 0 3.845697 -1.240476 0.642362 12 1 0 1.837998 -2.502752 -0.107801 13 1 0 -0.951890 -1.493389 -1.676557 14 1 0 -0.952018 1.492031 -1.677682 15 16 0 -1.645379 -0.000030 0.136852 16 8 0 -1.400125 0.000546 1.561640 17 8 0 -3.009916 -0.000299 -0.328876 18 1 0 -0.783946 2.288540 -0.133471 19 1 0 -0.783696 -2.288711 -0.131749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426380 0.000000 3 C 2.442692 1.389477 0.000000 4 C 2.788715 2.405674 1.404090 0.000000 5 C 2.405673 2.788718 2.432803 1.394913 0.000000 6 C 1.389477 2.442694 2.829613 2.432803 1.404090 7 C 1.495729 2.441375 3.736312 4.259658 3.808378 8 C 2.441378 1.495730 2.564032 3.808385 4.259672 9 H 3.435098 2.158707 1.088024 2.167324 3.417554 10 H 3.877783 3.390758 2.158334 1.089571 2.156165 11 H 3.390758 3.877786 3.417735 2.156165 1.089571 12 H 2.158707 3.435100 3.917615 3.417554 2.167324 13 H 2.179942 3.001762 4.318369 4.904540 4.459818 14 H 3.001733 2.179940 3.193841 4.459820 4.904515 15 S 2.510760 2.510746 3.760668 4.664742 4.664761 16 O 2.995220 2.995178 3.902933 4.594954 4.595005 17 O 3.765670 3.765673 5.047402 6.047579 6.047586 18 H 3.358597 2.179731 2.756318 4.094849 4.811732 19 H 2.179728 3.358581 4.533098 4.811693 4.094830 6 7 8 9 10 6 C 0.000000 7 C 2.564032 0.000000 8 C 3.736323 2.610183 0.000000 9 H 3.917616 4.593752 2.834971 0.000000 10 H 3.417735 5.344194 4.699214 2.487355 0.000000 11 H 2.158334 4.699208 5.344212 4.313907 2.481791 12 H 1.088023 2.834975 4.593764 5.005603 4.313907 13 H 3.193821 1.104843 3.002199 5.119329 5.988958 14 H 4.318329 3.002190 1.104843 3.356128 5.334634 15 S 3.760705 1.792492 1.792490 4.296150 5.652063 16 O 3.903033 2.644731 2.644700 4.420134 5.468360 17 O 5.047410 2.686919 2.686941 5.460152 7.034243 18 H 4.533134 3.628504 1.103889 2.630498 4.809310 19 H 2.756320 1.103889 3.628502 5.461800 5.872723 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334622 3.356081 0.000000 14 H 5.988929 5.119277 2.985420 0.000000 15 S 5.652094 4.296207 2.449388 2.449393 0.000000 16 O 5.468441 4.420291 3.594256 3.594235 1.445742 17 O 7.034256 5.460166 2.877678 2.877719 1.441826 18 H 5.872773 5.461842 4.088069 1.745641 2.460222 19 H 4.809295 2.630526 1.745639 4.088061 2.460225 16 17 18 19 16 O 0.000000 17 O 2.483038 0.000000 18 H 2.913416 3.198736 0.000000 19 H 2.913460 3.198709 4.577251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236167 0.7420838 0.6652677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6388239997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874430942509E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143898 -0.000008476 0.001869806 2 6 0.000144052 0.000010138 0.001869517 3 6 0.000688070 -0.000052637 0.000089311 4 6 0.001584103 0.000005475 -0.002374769 5 6 0.001583714 -0.000006839 -0.002374036 6 6 0.000687488 0.000052975 0.000090467 7 6 0.000252850 -0.000347056 0.002121214 8 6 0.000252861 0.000348761 0.002121060 9 1 0.000053459 -0.000004634 0.000020218 10 1 0.000175735 -0.000007147 -0.000374187 11 1 0.000175682 0.000006903 -0.000374066 12 1 0.000053367 0.000004672 0.000020395 13 1 0.000082759 -0.000167380 0.000204437 14 1 0.000082717 0.000167541 0.000204317 15 16 -0.002083618 -0.000000339 -0.000314989 16 8 -0.004109872 -0.000001555 0.000341433 17 8 0.000179602 -0.000000637 -0.003722155 18 1 0.000026571 -0.000037896 0.000291027 19 1 0.000026563 0.000038133 0.000290999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109872 RMS 0.001105589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003810395 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.56980 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685727 -0.713301 -0.458189 2 6 0 0.685649 0.713033 -0.458689 3 6 0 1.833300 1.414727 -0.110804 4 6 0 2.971138 0.697670 0.292633 5 6 0 2.971226 -0.697168 0.293085 6 6 0 1.833468 -1.414629 -0.109861 7 6 0 -0.678392 -1.306788 -0.612762 8 6 0 -0.678527 1.306265 -0.613739 9 1 0 1.840659 2.502737 -0.108532 10 1 0 3.856137 1.241349 0.621785 11 1 0 3.856296 -1.240523 0.622578 12 1 0 1.840955 -2.502635 -0.106865 13 1 0 -0.947628 -1.502250 -1.666393 14 1 0 -0.947758 1.500900 -1.667523 15 16 0 -1.648894 -0.000030 0.136438 16 8 0 -1.414650 0.000542 1.563048 17 8 0 -3.009292 -0.000301 -0.341656 18 1 0 -0.782463 2.287110 -0.117645 19 1 0 -0.782214 -2.287268 -0.115924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426335 0.000000 3 C 2.442561 1.389425 0.000000 4 C 2.788849 2.405864 1.404140 0.000000 5 C 2.405863 2.788851 2.432715 1.394838 0.000000 6 C 1.389425 2.442563 2.829356 2.432715 1.404140 7 C 1.495640 2.442135 3.737272 4.261063 3.809449 8 C 2.442137 1.495641 2.563978 3.809456 4.261076 9 H 3.434971 2.158633 1.088037 2.167298 3.417436 10 H 3.877951 3.390948 2.158382 1.089564 2.156145 11 H 3.390948 3.877953 3.417706 2.156145 1.089564 12 H 2.158633 3.434972 3.917372 3.417436 2.167299 13 H 2.179460 3.005599 4.319974 4.902464 4.454786 14 H 3.005570 2.179458 3.188273 4.454789 4.902440 15 S 2.512527 2.512515 3.766742 4.675028 4.675045 16 O 3.001092 3.001054 3.918020 4.618992 4.619038 17 O 3.764985 3.764988 5.050376 6.054340 6.054346 18 H 3.357681 2.179308 2.757411 4.096849 4.812982 19 H 2.179304 3.357666 4.532738 4.812944 4.096830 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737281 2.613053 0.000000 9 H 3.917372 4.594817 2.834268 0.000000 10 H 3.417706 5.345938 4.700416 2.487290 0.000000 11 H 2.158382 4.700409 5.345954 4.313851 2.481873 12 H 1.088036 2.834270 4.594827 5.005372 4.313851 13 H 3.188254 1.104912 3.011354 5.122635 5.986589 14 H 4.319935 3.011344 1.104912 3.348044 5.327824 15 S 3.766775 1.791869 1.791867 4.301260 5.664093 16 O 3.918112 2.642979 2.642952 4.433080 5.496069 17 O 5.050383 2.685796 2.685817 5.462744 7.043012 18 H 4.532772 3.629335 1.104069 2.631986 4.812170 19 H 2.757413 1.104069 3.629332 5.461104 5.874491 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327811 3.347998 0.000000 14 H 5.986560 5.122584 3.003150 0.000000 15 S 5.664122 4.301311 2.449212 2.449217 0.000000 16 O 5.496144 4.433223 3.592462 3.592444 1.445713 17 O 7.043025 5.462755 2.874237 2.874274 1.441963 18 H 5.874539 5.461144 4.096968 1.745730 2.458916 19 H 4.812155 2.632010 1.745729 4.096960 2.458918 16 17 18 19 16 O 0.000000 17 O 2.484106 0.000000 18 H 2.907367 3.200187 0.000000 19 H 2.907403 3.200164 4.574378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286563 0.7400517 0.6630509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5355445637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880095884933E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180568 -0.000004723 0.001758633 2 6 0.000180697 0.000006205 0.001758379 3 6 0.000695314 -0.000052036 0.000042359 4 6 0.001516333 0.000006735 -0.002285016 5 6 0.001515991 -0.000008028 -0.002284311 6 6 0.000694829 0.000052301 0.000043451 7 6 0.000266616 -0.000287721 0.002030191 8 6 0.000266640 0.000289344 0.002030191 9 1 0.000054919 -0.000004537 0.000013814 10 1 0.000165888 -0.000006666 -0.000357160 11 1 0.000165843 0.000006437 -0.000357043 12 1 0.000054845 0.000004567 0.000013981 13 1 0.000077488 -0.000148680 0.000193621 14 1 0.000077449 0.000148847 0.000193532 15 16 -0.001991882 -0.000000301 -0.000159530 16 8 -0.004217810 -0.000001326 0.000410583 17 8 0.000242273 -0.000000628 -0.003588734 18 1 0.000027006 -0.000035877 0.000271555 19 1 0.000026993 0.000036086 0.000271505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217810 RMS 0.001078522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003627706 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.81413 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686549 -0.713262 -0.450028 2 6 0 0.686472 0.713000 -0.450530 3 6 0 1.836566 1.414595 -0.110725 4 6 0 2.978288 0.697637 0.281916 5 6 0 2.978373 -0.697142 0.282371 6 6 0 1.836731 -1.414496 -0.109777 7 6 0 -0.677058 -1.308035 -0.603200 8 6 0 -0.677193 1.307520 -0.604176 9 1 0 1.843769 2.502617 -0.107921 10 1 0 3.866449 1.241387 0.602293 11 1 0 3.866605 -1.240574 0.603093 12 1 0 1.844061 -2.502514 -0.106245 13 1 0 -0.943494 -1.510480 -1.656318 14 1 0 -0.943626 1.509139 -1.657453 15 16 0 -1.652350 -0.000031 0.136244 16 8 0 -1.429870 0.000537 1.564698 17 8 0 -3.008434 -0.000304 -0.354376 18 1 0 -0.780907 2.285636 -0.102320 19 1 0 -0.780658 -2.285783 -0.100602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426262 0.000000 3 C 2.442425 1.389395 0.000000 4 C 2.788986 2.406061 1.404181 0.000000 5 C 2.406060 2.788988 2.432628 1.394779 0.000000 6 C 1.389396 2.442427 2.829092 2.432628 1.404181 7 C 1.495541 2.442766 3.738122 4.262359 3.810460 8 C 2.442768 1.495542 2.563971 3.810467 4.262371 9 H 3.434832 2.158575 1.088049 2.167269 3.417325 10 H 3.878118 3.391147 2.158430 1.089558 2.156136 11 H 3.391147 3.878120 3.417677 2.156136 1.089558 12 H 2.158575 3.434833 3.917120 3.417325 2.167270 13 H 2.178929 3.009083 4.321303 4.900296 4.449840 14 H 3.009055 2.178927 3.182888 4.449842 4.900273 15 S 2.514530 2.514519 3.772890 4.685164 4.685180 16 O 3.007966 3.007931 3.933981 4.643633 4.643676 17 O 3.764353 3.764356 5.053249 6.060761 6.060766 18 H 3.356742 2.178907 2.758614 4.098893 4.814264 19 H 2.178903 3.356728 4.532413 4.814228 4.098874 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.738131 2.615555 0.000000 9 H 3.917120 4.595753 2.833687 0.000000 10 H 3.417677 5.347544 4.701556 2.487235 0.000000 11 H 2.158430 4.701550 5.347559 4.313801 2.481961 12 H 1.088049 2.833688 4.595761 5.005131 4.313801 13 H 3.182869 1.105002 3.019775 5.125555 5.984116 14 H 4.321265 3.019765 1.105002 3.340303 5.321181 15 S 3.772920 1.791325 1.791324 4.306473 5.675866 16 O 3.934065 2.641754 2.641730 4.446883 5.524213 17 O 5.053256 2.684657 2.684676 5.465274 7.051313 18 H 4.532446 3.629895 1.104231 2.633636 4.815065 19 H 2.758614 1.104232 3.629892 5.460444 5.876274 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321169 3.340258 0.000000 14 H 5.984088 5.125506 3.019620 0.000000 15 S 5.675892 4.306520 2.448921 2.448925 0.000000 16 O 5.524282 4.447015 3.590916 3.590901 1.445675 17 O 7.051324 5.465284 2.870481 2.870515 1.442107 18 H 5.876319 5.460481 4.105099 1.745813 2.457763 19 H 4.815050 2.633658 1.745812 4.105091 2.457764 16 17 18 19 16 O 0.000000 17 O 2.484896 0.000000 18 H 2.902030 3.201707 0.000000 19 H 2.902061 3.201687 4.571419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333777 0.7379728 0.6608549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4278099418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885596794095E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204433 -0.000001928 0.001663825 2 6 0.000204546 0.000003280 0.001663599 3 6 0.000692649 -0.000051206 0.000002629 4 6 0.001446848 0.000007721 -0.002202093 5 6 0.001446545 -0.000008963 -0.002201423 6 6 0.000692234 0.000051414 0.000003653 7 6 0.000273933 -0.000247832 0.001961148 8 6 0.000273962 0.000249396 0.001961237 9 1 0.000055433 -0.000004426 0.000008186 10 1 0.000156428 -0.000006248 -0.000341649 11 1 0.000156388 0.000006031 -0.000341538 12 1 0.000055371 0.000004450 0.000008343 13 1 0.000072731 -0.000136001 0.000186215 14 1 0.000072695 0.000136173 0.000186147 15 16 -0.001902470 -0.000000263 -0.000047220 16 8 -0.004259600 -0.000001151 0.000446143 17 8 0.000302786 -0.000000636 -0.003472720 18 1 0.000027553 -0.000034798 0.000257791 19 1 0.000027535 0.000034990 0.000257726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259600 RMS 0.001052068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003526948 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 8.05846 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687490 -0.713211 -0.442067 2 6 0 0.687413 0.712956 -0.442569 3 6 0 1.839900 1.414461 -0.110820 4 6 0 2.985299 0.697610 0.271283 5 6 0 2.985383 -0.697121 0.271742 6 6 0 1.840063 -1.414360 -0.109867 7 6 0 -0.675663 -1.309161 -0.593668 8 6 0 -0.675798 1.308653 -0.594644 9 1 0 1.846982 2.502493 -0.107595 10 1 0 3.876461 1.241428 0.583077 11 1 0 3.876615 -1.240625 0.583883 12 1 0 1.847270 -2.502390 -0.105909 13 1 0 -0.939488 -1.518323 -1.646240 14 1 0 -0.939622 1.516992 -1.647379 15 16 0 -1.655740 -0.000031 0.136217 16 8 0 -1.445590 0.000533 1.566492 17 8 0 -3.007337 -0.000306 -0.367059 18 1 0 -0.779274 2.284112 -0.087265 19 1 0 -0.779026 -2.284247 -0.085551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426168 0.000000 3 C 2.442286 1.389385 0.000000 4 C 2.789124 2.406263 1.404214 0.000000 5 C 2.406262 2.789126 2.432542 1.394731 0.000000 6 C 1.389385 2.442287 2.828821 2.432542 1.404214 7 C 1.495435 2.443310 3.738892 4.263557 3.811402 8 C 2.443311 1.495435 2.563984 3.811408 4.263567 9 H 3.434683 2.158530 1.088061 2.167237 3.417219 10 H 3.878282 3.391351 2.158476 1.089552 2.156136 11 H 3.391351 3.878285 3.417646 2.156136 1.089552 12 H 2.158530 3.434684 3.916860 3.417219 2.167237 13 H 2.178369 3.012348 4.322468 4.898082 4.444956 14 H 3.012321 2.178367 3.177620 4.444958 4.898059 15 S 2.516697 2.516686 3.779062 4.695124 4.695138 16 O 3.015588 3.015556 3.950571 4.668646 4.668685 17 O 3.763722 3.763725 5.055979 6.066816 6.066821 18 H 3.355775 2.178518 2.759876 4.100921 4.815524 19 H 2.178515 3.355762 4.532091 4.815490 4.100903 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738899 2.617814 0.000000 9 H 3.916860 4.596598 2.833177 0.000000 10 H 3.417646 5.349025 4.702618 2.487187 0.000000 11 H 2.158476 4.702612 5.349038 4.313756 2.482053 12 H 1.088060 2.833178 4.596606 5.004883 4.313756 13 H 3.177601 1.105107 3.027736 5.128236 5.981592 14 H 4.322432 3.027725 1.105107 3.332763 5.314652 15 S 3.779090 1.790839 1.790837 4.311744 5.687368 16 O 3.950648 2.640905 2.640883 4.461323 5.552581 17 O 5.055985 2.683497 2.683513 5.467700 7.059132 18 H 4.532122 3.630260 1.104382 2.635398 4.817927 19 H 2.759877 1.104382 3.630257 5.459788 5.878011 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314641 3.332720 0.000000 14 H 5.981565 5.128189 3.035315 0.000000 15 S 5.687392 4.311786 2.448547 2.448550 0.000000 16 O 5.552644 4.461443 3.589528 3.589515 1.445631 17 O 7.059141 5.467708 2.866476 2.866506 1.442256 18 H 5.878053 5.459824 4.112734 1.745893 2.456714 19 H 4.817913 2.635419 1.745892 4.112726 2.456716 16 17 18 19 16 O 0.000000 17 O 2.485493 0.000000 18 H 2.897175 3.203298 0.000000 19 H 2.897201 3.203280 4.568359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378277 0.7358766 0.6586894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3176215981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890944000980E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219337 0.000000120 0.001581247 2 6 0.000219436 0.000001138 0.001581046 3 6 0.000682870 -0.000050313 -0.000030293 4 6 0.001377501 0.000008493 -0.002125072 5 6 0.001377230 -0.000009699 -0.002124438 6 6 0.000682507 0.000050474 -0.000029335 7 6 0.000276736 -0.000221006 0.001906416 8 6 0.000276767 0.000222526 0.001906559 9 1 0.000055213 -0.000004316 0.000003432 10 1 0.000147371 -0.000005895 -0.000327477 11 1 0.000147337 0.000005687 -0.000327372 12 1 0.000055160 0.000004335 0.000003579 13 1 0.000068419 -0.000127370 0.000181058 14 1 0.000068386 0.000127542 0.000181001 15 16 -0.001815901 -0.000000224 0.000033730 16 8 -0.004254798 -0.000001017 0.000458271 17 8 0.000360264 -0.000000653 -0.003367911 18 1 0.000028092 -0.000034358 0.000247816 19 1 0.000028072 0.000034537 0.000247744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254798 RMS 0.001025659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003482374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.30280 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688516 -0.713152 -0.434272 2 6 0 0.688440 0.712904 -0.434775 3 6 0 1.843269 1.414324 -0.111067 4 6 0 2.992159 0.697589 0.260724 5 6 0 2.992242 -0.697106 0.261186 6 6 0 1.843430 -1.414222 -0.110109 7 6 0 -0.674223 -1.310209 -0.584121 8 6 0 -0.674358 1.309709 -0.585096 9 1 0 1.850260 2.502367 -0.107519 10 1 0 3.886176 1.241469 0.564106 11 1 0 3.886327 -1.240678 0.564918 12 1 0 1.850545 -2.502262 -0.105825 13 1 0 -0.935604 -1.525951 -1.636095 14 1 0 -0.935740 1.524629 -1.637238 15 16 0 -1.659063 -0.000031 0.136316 16 8 0 -1.461672 0.000530 1.568361 17 8 0 -3.006002 -0.000309 -0.379722 18 1 0 -0.777565 2.282530 -0.072316 19 1 0 -0.777319 -2.282655 -0.070606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426056 0.000000 3 C 2.442145 1.389391 0.000000 4 C 2.789262 2.406466 1.404239 0.000000 5 C 2.406465 2.789264 2.432457 1.394695 0.000000 6 C 1.389391 2.442146 2.828546 2.432456 1.404239 7 C 1.495323 2.443796 3.739602 4.264666 3.812271 8 C 2.443797 1.495323 2.563999 3.812277 4.264676 9 H 3.434528 2.158495 1.088072 2.167201 3.417118 10 H 3.878445 3.391557 2.158519 1.089547 2.156142 11 H 3.391557 3.878447 3.417613 2.156142 1.089547 12 H 2.158495 3.434529 3.916596 3.417117 2.167201 13 H 2.177794 3.015486 4.323547 4.895853 4.440117 14 H 3.015461 2.177792 3.172421 4.440118 4.895832 15 S 2.518976 2.518966 3.785225 4.704893 4.704907 16 O 3.023771 3.023742 3.967610 4.693871 4.693906 17 O 3.763056 3.763058 5.058536 6.072493 6.072498 18 H 3.354776 2.178136 2.761169 4.102899 4.816731 19 H 2.178132 3.354763 4.531751 4.816700 4.102882 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739609 2.619919 0.000000 9 H 3.916596 4.597380 2.832703 0.000000 10 H 3.417612 5.350395 4.703594 2.487147 0.000000 11 H 2.158519 4.703588 5.350407 4.313714 2.482147 12 H 1.088072 2.832704 4.597386 5.004630 4.313714 13 H 3.172404 1.105221 3.035427 5.130782 5.979052 14 H 4.323513 3.035417 1.105221 3.325328 5.308198 15 S 3.785250 1.790392 1.790391 4.317036 5.698597 16 O 3.967680 2.640320 2.640301 4.476232 5.581034 17 O 5.058541 2.682315 2.682329 5.469987 7.066466 18 H 4.531779 3.630482 1.104525 2.637239 4.820718 19 H 2.761170 1.104525 3.630479 5.459117 5.879667 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308188 3.325287 0.000000 14 H 5.979026 5.130737 3.050581 0.000000 15 S 5.698619 4.317075 2.448115 2.448118 0.000000 16 O 5.581092 4.476343 3.588235 3.588223 1.445585 17 O 7.066475 5.469995 2.862273 2.862301 1.442408 18 H 5.879707 5.459150 4.120062 1.745971 2.455739 19 H 4.820705 2.637259 1.745970 4.120054 2.455740 16 17 18 19 16 O 0.000000 17 O 2.485957 0.000000 18 H 2.892637 3.204962 0.000000 19 H 2.892660 3.204947 4.565185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420440 0.7337830 0.6565601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2063773534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896143688363E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227981 0.000001589 0.001508001 2 6 0.000228070 -0.000000403 0.001507818 3 6 0.000668092 -0.000049409 -0.000057151 4 6 0.001309399 0.000009103 -0.002053065 5 6 0.001309154 -0.000010281 -0.002052468 6 6 0.000667769 0.000049533 -0.000056259 7 6 0.000276392 -0.000202823 0.001860732 8 6 0.000276421 0.000204306 0.001860900 9 1 0.000054445 -0.000004215 -0.000000485 10 1 0.000138729 -0.000005603 -0.000314463 11 1 0.000138698 0.000005401 -0.000314364 12 1 0.000054397 0.000004228 -0.000000347 13 1 0.000064499 -0.000121393 0.000177342 14 1 0.000064467 0.000121566 0.000177292 15 16 -0.001732374 -0.000000189 0.000091912 16 8 -0.004217497 -0.000000909 0.000454217 17 8 0.000414262 -0.000000672 -0.003270111 18 1 0.000028558 -0.000034345 0.000240287 19 1 0.000028537 0.000034517 0.000240211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217497 RMS 0.000999150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.54714 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689605 -0.713087 -0.426617 2 6 0 0.689530 0.712844 -0.427121 3 6 0 1.846651 1.414185 -0.111444 4 6 0 2.998864 0.697572 0.250229 5 6 0 2.998945 -0.697095 0.250693 6 6 0 1.846811 -1.414083 -0.110481 7 6 0 -0.672750 -1.311210 -0.574527 8 6 0 -0.672885 1.310718 -0.575501 9 1 0 1.853574 2.502239 -0.107658 10 1 0 3.895601 1.241511 0.545345 11 1 0 3.895749 -1.240731 0.546164 12 1 0 1.853856 -2.502133 -0.105956 13 1 0 -0.931836 -1.533481 -1.625837 14 1 0 -0.931974 1.532170 -1.626983 15 16 0 -1.662318 -0.000032 0.136512 16 8 0 -1.478019 0.000526 1.570252 17 8 0 -3.004430 -0.000311 -0.392374 18 1 0 -0.775784 2.280885 -0.057361 19 1 0 -0.775539 -2.280998 -0.055656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425931 0.000000 3 C 2.442002 1.389410 0.000000 4 C 2.789400 2.406670 1.404256 0.000000 5 C 2.406669 2.789401 2.432370 1.394667 0.000000 6 C 1.389410 2.442003 2.828268 2.432370 1.404256 7 C 1.495206 2.444244 3.740268 4.265698 3.813067 8 C 2.444245 1.495207 2.564004 3.813072 4.265706 9 H 3.434367 2.158469 1.088083 2.167162 3.417020 10 H 3.878604 3.391765 2.158560 1.089541 2.156154 11 H 3.391765 3.878606 3.417577 2.156154 1.089541 12 H 2.158469 3.434367 3.916328 3.417020 2.167163 13 H 2.177211 3.018563 4.324594 4.893631 4.435307 14 H 3.018539 2.177209 3.167260 4.435309 4.893610 15 S 2.521330 2.521322 3.791353 4.714467 4.714479 16 O 3.032379 3.032352 3.984967 4.719196 4.719228 17 O 3.762329 3.762331 5.060900 6.077788 6.077792 18 H 3.353741 2.177755 2.762474 4.104809 4.817867 19 H 2.177752 3.353729 4.531376 4.817837 4.104794 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740274 2.621928 0.000000 9 H 3.916328 4.598116 2.832241 0.000000 10 H 3.417576 5.351666 4.704482 2.487111 0.000000 11 H 2.158560 4.704477 5.351677 4.313675 2.482242 12 H 1.088082 2.832242 4.598122 5.004372 4.313675 13 H 3.167244 1.105343 3.042981 5.133265 5.976517 14 H 4.324561 3.042971 1.105343 3.317929 5.301789 15 S 3.791376 1.789975 1.789974 4.322323 5.709557 16 O 3.985031 2.639922 2.639905 4.491487 5.609480 17 O 5.060904 2.681113 2.681126 5.472113 7.073321 18 H 4.531403 3.630595 1.104663 2.639138 4.823421 19 H 2.762474 1.104663 3.630592 5.458414 5.881226 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301780 3.317891 0.000000 14 H 5.976492 5.133222 3.065652 0.000000 15 S 5.709577 4.322358 2.447641 2.447644 0.000000 16 O 5.609533 4.491588 3.586988 3.586978 1.445537 17 O 7.073328 5.472119 2.857917 2.857942 1.442562 18 H 5.881262 5.458445 4.127209 1.746047 2.454814 19 H 4.823409 2.639156 1.746047 4.127202 2.454814 16 17 18 19 16 O 0.000000 17 O 2.486330 0.000000 18 H 2.888303 3.206704 0.000000 19 H 2.888323 3.206691 4.561883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460560 0.7317057 0.6544707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0950492680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901199967067E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232248 0.000002626 0.001442010 2 6 0.000232330 -0.000001498 0.001441846 3 6 0.000649901 -0.000048509 -0.000078781 4 6 0.001243176 0.000009602 -0.001985290 5 6 0.001242954 -0.000010757 -0.001984729 6 6 0.000649612 0.000048602 -0.000077951 7 6 0.000273860 -0.000190261 0.001820552 8 6 0.000273886 0.000191713 0.001820731 9 1 0.000053275 -0.000004120 -0.000003651 10 1 0.000130495 -0.000005360 -0.000302434 11 1 0.000130467 0.000005165 -0.000302341 12 1 0.000053233 0.000004131 -0.000003523 13 1 0.000060923 -0.000117116 0.000174523 14 1 0.000060894 0.000117287 0.000174477 15 16 -0.001651941 -0.000000162 0.000133564 16 8 -0.004157689 -0.000000820 0.000439103 17 8 0.000464567 -0.000000689 -0.003176596 18 1 0.000028916 -0.000034618 0.000234285 19 1 0.000028895 0.000034783 0.000234207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157689 RMS 0.000972572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003505511 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79149 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690741 -0.713016 -0.419079 2 6 0 0.690666 0.712779 -0.419584 3 6 0 1.850029 1.414044 -0.111934 4 6 0 3.005410 0.697559 0.239786 5 6 0 3.005490 -0.697088 0.240253 6 6 0 1.850187 -1.413942 -0.110967 7 6 0 -0.671253 -1.312184 -0.564867 8 6 0 -0.671388 1.311699 -0.565840 9 1 0 1.856901 2.502108 -0.107982 10 1 0 3.904745 1.241553 0.526766 11 1 0 3.904891 -1.240785 0.527590 12 1 0 1.857181 -2.502003 -0.106272 13 1 0 -0.928175 -1.540993 -1.615438 14 1 0 -0.928315 1.539692 -1.616587 15 16 0 -1.665506 -0.000032 0.136783 16 8 0 -1.494559 0.000523 1.572129 17 8 0 -3.002622 -0.000314 -0.405021 18 1 0 -0.773936 2.279169 -0.042328 19 1 0 -0.773691 -2.279272 -0.040627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.441858 1.389441 0.000000 4 C 2.789537 2.406873 1.404265 0.000000 5 C 2.406873 2.789538 2.432284 1.394647 0.000000 6 C 1.389441 2.441859 2.827987 2.432284 1.404265 7 C 1.495087 2.444668 3.740900 4.266659 3.813791 8 C 2.444668 1.495087 2.563991 3.813796 4.266666 9 H 3.434201 2.158449 1.088093 2.167121 3.416926 10 H 3.878760 3.391974 2.158598 1.089537 2.156171 11 H 3.391973 3.878762 3.417538 2.156171 1.089537 12 H 2.158449 3.434202 3.916057 3.416926 2.167121 13 H 2.176628 3.021622 4.325643 4.891427 4.430518 14 H 3.021599 2.176626 3.162114 4.430519 4.891407 15 S 2.523733 2.523725 3.797428 4.723844 4.723855 16 O 3.041312 3.041288 4.002546 4.744545 4.744575 17 O 3.761525 3.761527 5.063056 6.082701 6.082704 18 H 3.352669 2.177374 2.763780 4.106644 4.818923 19 H 2.177371 3.352658 4.530958 4.818896 4.106631 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740905 2.623883 0.000000 9 H 3.916058 4.598819 2.831776 0.000000 10 H 3.417537 5.352849 4.705284 2.487080 0.000000 11 H 2.158598 4.705280 5.352858 4.313637 2.482337 12 H 1.088093 2.831776 4.598824 5.004111 4.313637 13 H 3.162099 1.105469 3.050483 5.135732 5.974003 14 H 4.325613 3.050474 1.105469 3.310523 5.295405 15 S 3.797450 1.789579 1.789578 4.327583 5.720255 16 O 4.002605 2.639655 2.639640 4.506993 5.637856 17 O 5.063059 2.679894 2.679906 5.474059 7.079702 18 H 4.530983 3.630621 1.104798 2.641082 4.826030 19 H 2.763780 1.104799 3.630618 5.457669 5.882678 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295396 3.310487 0.000000 14 H 5.973979 5.135692 3.080686 0.000000 15 S 5.720273 4.327616 2.447140 2.447143 0.000000 16 O 5.637904 4.507086 3.585755 3.585747 1.445490 17 O 7.079708 5.474064 2.853442 2.853465 1.442716 18 H 5.882712 5.457698 4.134260 1.746124 2.453923 19 H 4.826019 2.641099 1.746124 4.134253 2.453924 16 17 18 19 16 O 0.000000 17 O 2.486640 0.000000 18 H 2.884094 3.208525 0.000000 19 H 2.884111 3.208514 4.558441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498866 0.7296537 0.6524231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9843113831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906115905590E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233470 0.000003313 0.001381764 2 6 0.000233543 -0.000002235 0.001381614 3 6 0.000629428 -0.000047615 -0.000096009 4 6 0.001179183 0.000009996 -0.001921063 5 6 0.001178982 -0.000011131 -0.001920539 6 6 0.000629166 0.000047684 -0.000095241 7 6 0.000269813 -0.000181287 0.001783557 8 6 0.000269837 0.000182710 0.001783737 9 1 0.000051822 -0.000004033 -0.000006175 10 1 0.000122657 -0.000005160 -0.000291237 11 1 0.000122632 0.000004970 -0.000291151 12 1 0.000051784 0.000004040 -0.000006057 13 1 0.000057653 -0.000113894 0.000172237 14 1 0.000057625 0.000114062 0.000172194 15 16 -0.001574583 -0.000000137 0.000163178 16 8 -0.004082407 -0.000000744 0.000416542 17 8 0.000511112 -0.000000704 -0.003085662 18 1 0.000029152 -0.000035074 0.000229195 19 1 0.000029132 0.000035235 0.000229117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082407 RMS 0.000946005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03584 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691911 -0.712941 -0.411642 2 6 0 0.691836 0.712709 -0.412147 3 6 0 1.853390 1.413903 -0.112521 4 6 0 3.011798 0.697549 0.229386 5 6 0 3.011877 -0.697084 0.229857 6 6 0 1.853547 -1.413800 -0.111550 7 6 0 -0.669738 -1.313143 -0.555127 8 6 0 -0.669873 1.312666 -0.556099 9 1 0 1.860226 2.501977 -0.108462 10 1 0 3.913618 1.241594 0.508340 11 1 0 3.913763 -1.240838 0.509170 12 1 0 1.860503 -2.501871 -0.106744 13 1 0 -0.924614 -1.548538 -1.604877 14 1 0 -0.924756 1.547248 -1.606030 15 16 0 -1.668628 -0.000032 0.137111 16 8 0 -1.511242 0.000520 1.573962 17 8 0 -3.000581 -0.000317 -0.417664 18 1 0 -0.772025 2.277379 -0.027169 19 1 0 -0.771782 -2.277471 -0.025473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425650 0.000000 3 C 2.441715 1.389481 0.000000 4 C 2.789673 2.407077 1.404269 0.000000 5 C 2.407076 2.789674 2.432197 1.394633 0.000000 6 C 1.389481 2.441716 2.827703 2.432196 1.404268 7 C 1.494964 2.445077 3.741504 4.267558 3.814449 8 C 2.445077 1.494965 2.563955 3.814453 4.267564 9 H 3.434032 2.158435 1.088104 2.167076 3.416834 10 H 3.878914 3.392182 2.158633 1.089532 2.156192 11 H 3.392182 3.878915 3.417496 2.156192 1.089532 12 H 2.158435 3.434033 3.915785 3.416834 2.167076 13 H 2.176048 3.024691 4.326718 4.889250 4.425741 14 H 3.024669 2.176046 3.156968 4.425742 4.889231 15 S 2.526165 2.526158 3.803438 4.733024 4.733034 16 O 3.050496 3.050474 4.020277 4.769866 4.769893 17 O 3.760633 3.760635 5.064995 6.087232 6.087235 18 H 3.351558 2.176991 2.765083 4.108405 4.819897 19 H 2.176988 3.351547 4.530491 4.819872 4.108393 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741509 2.625809 0.000000 9 H 3.915785 4.599496 2.831296 0.000000 10 H 3.417496 5.353952 4.706004 2.487053 0.000000 11 H 2.158633 4.706000 5.353960 4.313600 2.482432 12 H 1.088103 2.831297 4.599501 5.003849 4.313600 13 H 3.156954 1.105599 3.057992 5.138216 5.971517 14 H 4.326690 3.057984 1.105599 3.303080 5.289031 15 S 3.803458 1.789199 1.789198 4.332801 5.730700 16 O 4.020330 2.639481 2.639467 4.522680 5.666121 17 O 5.064998 2.678663 2.678673 5.475813 7.085618 18 H 4.530514 3.630572 1.104932 2.643065 4.828548 19 H 2.765084 1.104932 3.630569 5.456874 5.884025 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.289023 3.303047 0.000000 14 H 5.971495 5.138179 3.095786 0.000000 15 S 5.730717 4.332831 2.446621 2.446623 0.000000 16 O 5.666165 4.522764 3.584513 3.584505 1.445445 17 O 7.085624 5.475818 2.848878 2.848898 1.442870 18 H 5.884056 5.456901 4.141267 1.746202 2.453057 19 H 4.828538 2.643082 1.746201 4.141260 2.453058 16 17 18 19 16 O 0.000000 17 O 2.486906 0.000000 18 H 2.879956 3.210428 0.000000 19 H 2.879972 3.210419 4.554851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535542 0.7276327 0.6504183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8746294382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910894039053E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232560 0.000003734 0.001326136 2 6 0.000232629 -0.000002699 0.001325999 3 6 0.000607511 -0.000046727 -0.000109573 4 6 0.001117577 0.000010312 -0.001859822 5 6 0.001117395 -0.000011426 -0.001859335 6 6 0.000607274 0.000046775 -0.000108866 7 6 0.000264717 -0.000174546 0.001748260 8 6 0.000264736 0.000175940 0.001748433 9 1 0.000050175 -0.000003950 -0.000008162 10 1 0.000115196 -0.000004993 -0.000280741 11 1 0.000115174 0.000004809 -0.000280661 12 1 0.000050142 0.000003955 -0.000008053 13 1 0.000054652 -0.000111298 0.000170248 14 1 0.000054625 0.000111464 0.000170206 15 16 -0.001500237 -0.000000114 0.000183992 16 8 -0.003996574 -0.000000680 0.000389066 17 8 0.000553936 -0.000000713 -0.002996281 18 1 0.000029266 -0.000035645 0.000224614 19 1 0.000029247 0.000035803 0.000224538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996574 RMS 0.000919538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627388 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28019 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693106 -0.712862 -0.404290 2 6 0 0.693031 0.712636 -0.404797 3 6 0 1.856726 1.413761 -0.113192 4 6 0 3.018029 0.697542 0.219022 5 6 0 3.018108 -0.697083 0.219495 6 6 0 1.856881 -1.413658 -0.112217 7 6 0 -0.668210 -1.314096 -0.545301 8 6 0 -0.668344 1.313627 -0.546273 9 1 0 1.863534 2.501845 -0.109073 10 1 0 3.922231 1.241635 0.490045 11 1 0 3.922374 -1.240890 0.490880 12 1 0 1.863808 -2.501739 -0.107349 13 1 0 -0.921144 -1.556148 -1.594146 14 1 0 -0.921288 1.554868 -1.595301 15 16 0 -1.671684 -0.000033 0.137485 16 8 0 -1.528032 0.000518 1.575730 17 8 0 -2.998310 -0.000320 -0.430301 18 1 0 -0.770057 2.275511 -0.011857 19 1 0 -0.769815 -2.275591 -0.010165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425498 0.000000 3 C 2.441572 1.389530 0.000000 4 C 2.789808 2.407280 1.404266 0.000000 5 C 2.407279 2.789809 2.432109 1.394625 0.000000 6 C 1.389530 2.441572 2.827419 2.432108 1.404266 7 C 1.494840 2.445478 3.742087 4.268400 3.815044 8 C 2.445478 1.494840 2.563896 3.815047 4.268406 9 H 3.433860 2.158425 1.088114 2.167030 3.416745 10 H 3.879065 3.392391 2.158665 1.089528 2.156215 11 H 3.392391 3.879066 3.417452 2.156215 1.089528 12 H 2.158425 3.433861 3.915510 3.416744 2.167030 13 H 2.175474 3.027787 4.327833 4.887104 4.420972 14 H 3.027767 2.175473 3.151812 4.420972 4.887086 15 S 2.528612 2.528605 3.809373 4.742011 4.742020 16 O 3.059877 3.059857 4.038106 4.795120 4.795145 17 O 3.759646 3.759648 5.066710 6.091385 6.091387 18 H 3.350406 2.176604 2.766382 4.110096 4.820792 19 H 2.176602 3.350396 4.529972 4.820769 4.110085 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742091 2.627722 0.000000 9 H 3.915510 4.600155 2.830797 0.000000 10 H 3.417451 5.354984 4.706646 2.487028 0.000000 11 H 2.158665 4.706643 5.354991 4.313564 2.482525 12 H 1.088114 2.830798 4.600159 5.003584 4.313564 13 H 3.151799 1.105730 3.065543 5.140737 5.969064 14 H 4.327806 3.065534 1.105730 3.295583 5.282657 15 S 3.809391 1.788832 1.788831 4.337966 5.740899 16 O 4.038155 2.639371 2.639359 4.538494 5.694248 17 O 5.066712 2.677423 2.677432 5.477366 7.091077 18 H 4.529994 3.630456 1.105065 2.645086 4.830981 19 H 2.766383 1.105065 3.630453 5.456025 5.885269 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282649 3.295552 0.000000 14 H 5.969043 5.140703 3.111016 0.000000 15 S 5.740914 4.337993 2.446089 2.446091 0.000000 16 O 5.694288 4.538571 3.583244 3.583237 1.445402 17 O 7.091082 5.477370 2.844249 2.844267 1.443023 18 H 5.885297 5.456050 4.148262 1.746280 2.452210 19 H 4.830972 2.645101 1.746279 4.148255 2.452210 16 17 18 19 16 O 0.000000 17 O 2.487142 0.000000 18 H 2.875857 3.212415 0.000000 19 H 2.875870 3.212407 4.551103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570729 0.7256468 0.6484568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7663245190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915536622570E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230153 0.000003957 0.001274267 2 6 0.000230214 -0.000002961 0.001274143 3 6 0.000584761 -0.000045844 -0.000120122 4 6 0.001058392 0.000010570 -0.001801097 5 6 0.001058229 -0.000011663 -0.001800648 6 6 0.000584546 0.000045875 -0.000119471 7 6 0.000258900 -0.000169153 0.001713740 8 6 0.000258916 0.000170517 0.001713900 9 1 0.000048401 -0.000003871 -0.000009705 10 1 0.000108092 -0.000004854 -0.000270834 11 1 0.000108073 0.000004674 -0.000270760 12 1 0.000048370 0.000003874 -0.000009605 13 1 0.000051887 -0.000109051 0.000168404 14 1 0.000051861 0.000109214 0.000168362 15 16 -0.001428806 -0.000000094 0.000198335 16 8 -0.003903634 -0.000000625 0.000358468 17 8 0.000593130 -0.000000719 -0.002907878 18 1 0.000029266 -0.000036284 0.000220287 19 1 0.000029247 0.000036438 0.000220213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903634 RMS 0.000893249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716682 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52453 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694320 -0.712781 -0.397014 2 6 0 0.694246 0.712560 -0.397521 3 6 0 1.860027 1.413618 -0.113935 4 6 0 3.024107 0.697537 0.208688 5 6 0 3.024185 -0.697085 0.209163 6 6 0 1.860181 -1.413515 -0.112957 7 6 0 -0.666672 -1.315047 -0.535386 8 6 0 -0.666806 1.314586 -0.536357 9 1 0 1.866816 2.501713 -0.109797 10 1 0 3.930592 1.241675 0.471863 11 1 0 3.930733 -1.240942 0.472703 12 1 0 1.867088 -2.501606 -0.108066 13 1 0 -0.917759 -1.563842 -1.583236 14 1 0 -0.917904 1.562573 -1.584395 15 16 0 -1.674675 -0.000033 0.137895 16 8 0 -1.544902 0.000515 1.577419 17 8 0 -2.995810 -0.000323 -0.442930 18 1 0 -0.768037 2.273560 0.003626 19 1 0 -0.767797 -2.273629 0.005312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425341 0.000000 3 C 2.441429 1.389586 0.000000 4 C 2.789942 2.407481 1.404257 0.000000 5 C 2.407481 2.789943 2.432020 1.394622 0.000000 6 C 1.389586 2.441430 2.827134 2.432020 1.404257 7 C 1.494715 2.445873 3.742652 4.269191 3.815580 8 C 2.445873 1.494715 2.563812 3.815583 4.269196 9 H 3.433687 2.158419 1.088124 2.166980 3.416657 10 H 3.879214 3.392599 2.158695 1.089524 2.156241 11 H 3.392599 3.879215 3.417405 2.156241 1.089524 12 H 2.158419 3.433687 3.915235 3.416657 2.166981 13 H 2.174908 3.030922 4.328996 4.884990 4.416206 14 H 3.030903 2.174907 3.146640 4.416207 4.884974 15 S 2.531063 2.531057 3.815226 4.750807 4.750815 16 O 3.069413 3.069394 4.055993 4.820281 4.820303 17 O 3.758559 3.758561 5.068197 6.095163 6.095165 18 H 3.349214 2.176215 2.767679 4.111722 4.821610 19 H 2.176213 3.349205 4.529401 4.821590 4.111712 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742655 2.629634 0.000000 9 H 3.915235 4.600798 2.830276 0.000000 10 H 3.417405 5.355951 4.707217 2.487005 0.000000 11 H 2.158695 4.707214 5.355958 4.313528 2.482618 12 H 1.088124 2.830276 4.600802 5.003319 4.313528 13 H 3.146628 1.105862 3.073155 5.143308 5.966646 14 H 4.328971 3.073148 1.105862 3.288022 5.276276 15 S 3.815242 1.788475 1.788474 4.343068 5.750860 16 O 4.056038 2.639307 2.639296 4.554394 5.722217 17 O 5.068200 2.676179 2.676187 5.478713 7.096087 18 H 4.529421 3.630277 1.105197 2.647144 4.833338 19 H 2.767680 1.105197 3.630275 5.455119 5.886416 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276269 3.287993 0.000000 14 H 5.966626 5.143276 3.126416 0.000000 15 S 5.750874 4.343093 2.445550 2.445552 0.000000 16 O 5.722254 4.554464 3.581935 3.581929 1.445361 17 O 7.096092 5.478716 2.839575 2.839592 1.443175 18 H 5.886442 5.455142 4.155262 1.746359 2.451376 19 H 4.833330 2.647158 1.746359 4.155256 2.451377 16 17 18 19 16 O 0.000000 17 O 2.487357 0.000000 18 H 2.871773 3.214488 0.000000 19 H 2.871785 3.214481 4.547190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604544 0.7236983 0.6465386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6596172222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920045760337E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226686 0.000004035 0.001225499 2 6 0.000226741 -0.000003076 0.001225389 3 6 0.000561618 -0.000044967 -0.000128198 4 6 0.001001592 0.000010791 -0.001744513 5 6 0.001001443 -0.000011865 -0.001744095 6 6 0.000561425 0.000044983 -0.000127601 7 6 0.000252593 -0.000164535 0.001679444 8 6 0.000252606 0.000165871 0.001679592 9 1 0.000046550 -0.000003794 -0.000010888 10 1 0.000101324 -0.000004737 -0.000261424 11 1 0.000101307 0.000004562 -0.000261355 12 1 0.000046522 0.000003796 -0.000010795 13 1 0.000049327 -0.000106978 0.000166608 14 1 0.000049303 0.000107137 0.000166567 15 16 -0.001360185 -0.000000078 0.000207879 16 8 -0.003805992 -0.000000574 0.000326014 17 8 0.000628834 -0.000000720 -0.002820160 18 1 0.000029161 -0.000036957 0.000216055 19 1 0.000029144 0.000037107 0.000215983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805992 RMS 0.000867196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821422 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.76888 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695549 -0.712697 -0.389804 2 6 0 0.695475 0.712482 -0.390312 3 6 0 1.863290 1.413475 -0.114743 4 6 0 3.030032 0.697535 0.198377 5 6 0 3.030109 -0.697089 0.198855 6 6 0 1.863443 -1.413373 -0.113760 7 6 0 -0.665126 -1.316001 -0.525380 8 6 0 -0.665260 1.315548 -0.526350 9 1 0 1.870063 2.501580 -0.110616 10 1 0 3.938709 1.241715 0.453777 11 1 0 3.938848 -1.240993 0.454621 12 1 0 1.870334 -2.501474 -0.108878 13 1 0 -0.914452 -1.571632 -1.572145 14 1 0 -0.914599 1.570374 -1.573307 15 16 0 -1.677603 -0.000033 0.138334 16 8 0 -1.561832 0.000513 1.579015 17 8 0 -2.993086 -0.000327 -0.455547 18 1 0 -0.765971 2.271524 0.019285 19 1 0 -0.765731 -2.271582 0.020967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425179 0.000000 3 C 2.441288 1.389648 0.000000 4 C 2.790075 2.407682 1.404244 0.000000 5 C 2.407682 2.790076 2.431931 1.394623 0.000000 6 C 1.389648 2.441288 2.826848 2.431931 1.404244 7 C 1.494588 2.446267 3.743201 4.269934 3.816062 8 C 2.446267 1.494588 2.563704 3.816065 4.269939 9 H 3.433512 2.158416 1.088134 2.166929 3.416571 10 H 3.879360 3.392807 2.158721 1.089521 2.156270 11 H 3.392807 3.879361 3.417355 2.156270 1.089521 12 H 2.158416 3.433513 3.914960 3.416571 2.166929 13 H 2.174351 3.034101 4.330212 4.882910 4.411442 14 H 3.034084 2.174349 3.141448 4.411442 4.882895 15 S 2.533510 2.533504 3.820992 4.759415 4.759422 16 O 3.079072 3.079055 4.073910 4.845329 4.845349 17 O 3.757369 3.757370 5.069455 6.098571 6.098573 18 H 3.347980 2.175823 2.768976 4.113290 4.822357 19 H 2.175821 3.347972 4.528777 4.822338 4.113281 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743204 2.631549 0.000000 9 H 3.914960 4.601428 2.829730 0.000000 10 H 3.417355 5.356860 4.707720 2.486985 0.000000 11 H 2.158721 4.707717 5.356866 4.313493 2.482709 12 H 1.088134 2.829730 4.601431 5.003054 4.313492 13 H 3.141437 1.105995 3.080842 5.145935 5.964264 14 H 4.330189 3.080835 1.105995 3.280390 5.269884 15 S 3.821006 1.788127 1.788126 4.348101 5.760590 16 O 4.073950 2.639274 2.639265 4.570350 5.750017 17 O 5.069456 2.674934 2.674941 5.479848 7.100656 18 H 4.528795 3.630037 1.105329 2.649241 4.835628 19 H 2.768977 1.105329 3.630034 5.454155 5.887473 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269878 3.280363 0.000000 14 H 5.964245 5.145905 3.142006 0.000000 15 S 5.760602 4.348123 2.445007 2.445009 0.000000 16 O 5.750050 4.570413 3.580579 3.580573 1.445324 17 O 7.100659 5.479851 2.834874 2.834889 1.443326 18 H 5.887497 5.454176 4.162277 1.746440 2.450555 19 H 4.835621 2.649254 1.746440 4.162270 2.450555 16 17 18 19 16 O 0.000000 17 O 2.487555 0.000000 18 H 2.867690 3.216646 0.000000 19 H 2.867700 3.216640 4.543107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637080 0.7217886 0.6446634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5546587800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924423473306E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222512 0.000003925 0.001179328 2 6 0.000222563 -0.000003002 0.001179226 3 6 0.000538299 -0.000044095 -0.000134275 4 6 0.000947153 0.000010905 -0.001689754 5 6 0.000947019 -0.000011957 -0.001689367 6 6 0.000538126 0.000044098 -0.000133732 7 6 0.000245951 -0.000160333 0.001645064 8 6 0.000245959 0.000161638 0.001645197 9 1 0.000044658 -0.000003720 -0.000011775 10 1 0.000094869 -0.000004637 -0.000252431 11 1 0.000094855 0.000004467 -0.000252369 12 1 0.000044632 0.000003720 -0.000011691 13 1 0.000046947 -0.000104968 0.000164804 14 1 0.000046925 0.000105124 0.000164763 15 16 -0.001294246 -0.000000063 0.000213862 16 8 -0.003705341 -0.000000531 0.000292593 17 8 0.000661205 -0.000000717 -0.002733022 18 1 0.000028966 -0.000037640 0.000211824 19 1 0.000028949 0.000037787 0.000211754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705341 RMS 0.000841428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939852 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01323 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696789 -0.712611 -0.382652 2 6 0 0.696715 0.712402 -0.383160 3 6 0 1.866510 1.413333 -0.115606 4 6 0 3.035807 0.697534 0.188086 5 6 0 3.035883 -0.697094 0.188566 6 6 0 1.866662 -1.413230 -0.114620 7 6 0 -0.663574 -1.316958 -0.515283 8 6 0 -0.663708 1.316512 -0.516252 9 1 0 1.873271 2.501448 -0.111516 10 1 0 3.946588 1.241754 0.435773 11 1 0 3.946726 -1.241044 0.436623 12 1 0 1.873539 -2.501341 -0.109772 13 1 0 -0.911217 -1.579522 -1.560871 14 1 0 -0.911366 1.578275 -1.562037 15 16 0 -1.680468 -0.000033 0.138797 16 8 0 -1.578807 0.000510 1.580508 17 8 0 -2.990138 -0.000330 -0.468149 18 1 0 -0.763862 2.269400 0.035125 19 1 0 -0.763623 -2.269447 0.036802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425014 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790207 2.407881 1.404226 0.000000 5 C 2.407881 2.790208 2.431842 1.394628 0.000000 6 C 1.389716 2.441148 2.826562 2.431842 1.404226 7 C 1.494461 2.446660 3.743735 4.270635 3.816493 8 C 2.446660 1.494461 2.563572 3.816496 4.270639 9 H 3.433337 2.158416 1.088144 2.166877 3.416487 10 H 3.879505 3.393013 2.158745 1.089517 2.156300 11 H 3.393013 3.879506 3.417304 2.156300 1.089517 12 H 2.158416 3.433337 3.914684 3.416487 2.166877 13 H 2.173803 3.037329 4.331483 4.880864 4.406678 14 H 3.037314 2.173801 3.136235 4.406678 4.880850 15 S 2.535947 2.535942 3.826667 4.767838 4.767844 16 O 3.088831 3.088816 4.091831 4.870250 4.870269 17 O 3.756073 3.756075 5.070480 6.101612 6.101614 18 H 3.346705 2.175429 2.770276 4.114808 4.823038 19 H 2.175427 3.346697 4.528100 4.823021 4.114799 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743738 2.633470 0.000000 9 H 3.914684 4.602046 2.829160 0.000000 10 H 3.417304 5.357715 4.708160 2.486965 0.000000 11 H 2.158745 4.708158 5.357720 4.313457 2.482798 12 H 1.088144 2.829161 4.602049 5.002789 4.313457 13 H 3.136225 1.106129 3.088609 5.148623 5.961918 14 H 4.331462 3.088603 1.106129 3.272685 5.263479 15 S 3.826680 1.787788 1.787787 4.353059 5.770095 16 O 4.091867 2.639264 2.639255 4.586335 5.777637 17 O 5.070481 2.673692 2.673698 5.480769 7.104788 18 H 4.528117 3.629734 1.105461 2.651381 4.837863 19 H 2.770277 1.105461 3.629732 5.453131 5.888446 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263474 3.272661 0.000000 14 H 5.961901 5.148596 3.157798 0.000000 15 S 5.770105 4.353079 2.444464 2.444465 0.000000 16 O 5.777667 4.586393 3.579167 3.579163 1.445291 17 O 7.104791 5.480771 2.830159 2.830173 1.443475 18 H 5.888468 5.453151 4.169307 1.746522 2.449743 19 H 4.837857 2.651393 1.746522 4.169302 2.449744 16 17 18 19 16 O 0.000000 17 O 2.487740 0.000000 18 H 2.863600 3.218892 0.000000 19 H 2.863609 3.218887 4.538847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668412 0.7199187 0.6428309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4515527256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928671736478E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217779 0.000003776 0.001135341 2 6 0.000217825 -0.000002887 0.001135249 3 6 0.000515152 -0.000043229 -0.000138703 4 6 0.000894914 0.000011039 -0.001636583 5 6 0.000894795 -0.000012070 -0.001636231 6 6 0.000514996 0.000043222 -0.000138205 7 6 0.000239089 -0.000156324 0.001610441 8 6 0.000239096 0.000157598 0.001610560 9 1 0.000042751 -0.000003648 -0.000012428 10 1 0.000088712 -0.000004552 -0.000243798 11 1 0.000088699 0.000004386 -0.000243741 12 1 0.000042728 0.000003647 -0.000012352 13 1 0.000044724 -0.000102958 0.000162959 14 1 0.000044702 0.000103110 0.000162917 15 16 -0.001230868 -0.000000051 0.000217163 16 8 -0.003602867 -0.000000492 0.000258852 17 8 0.000690407 -0.000000712 -0.002646458 18 1 0.000028691 -0.000038319 0.000207541 19 1 0.000028675 0.000038463 0.000207474 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602867 RMS 0.000815978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071707 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.25758 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698037 -0.712525 -0.375553 2 6 0 0.697963 0.712321 -0.376061 3 6 0 1.869685 1.413190 -0.116518 4 6 0 3.041434 0.697535 0.177811 5 6 0 3.041509 -0.697102 0.178293 6 6 0 1.869835 -1.413087 -0.115530 7 6 0 -0.662019 -1.317918 -0.505097 8 6 0 -0.662153 1.317480 -0.506064 9 1 0 1.876434 2.501315 -0.112485 10 1 0 3.954236 1.241792 0.417843 11 1 0 3.954372 -1.241094 0.418697 12 1 0 1.876701 -2.501209 -0.110736 13 1 0 -0.908051 -1.587515 -1.549415 14 1 0 -0.908202 1.586279 -1.550584 15 16 0 -1.683271 -0.000033 0.139279 16 8 0 -1.595815 0.000508 1.581891 17 8 0 -2.986970 -0.000333 -0.480731 18 1 0 -0.761714 2.267185 0.051146 19 1 0 -0.761476 -2.267220 0.052818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424846 0.000000 3 C 2.441008 1.389788 0.000000 4 C 2.790338 2.408080 1.404204 0.000000 5 C 2.408080 2.790339 2.431752 1.394637 0.000000 6 C 1.389788 2.441008 2.826278 2.431752 1.404204 7 C 1.494334 2.447053 3.744258 4.271296 3.816878 8 C 2.447053 1.494334 2.563417 3.816880 4.271300 9 H 3.433160 2.158417 1.088153 2.166822 3.416405 10 H 3.879648 3.393219 2.158767 1.089514 2.156331 11 H 3.393219 3.879648 3.417250 2.156331 1.089514 12 H 2.158418 3.433161 3.914409 3.416405 2.166822 13 H 2.173264 3.040606 4.332810 4.878851 4.401913 14 H 3.040592 2.173263 3.131000 4.401913 4.878838 15 S 2.538370 2.538366 3.832248 4.776078 4.776084 16 O 3.098670 3.098656 4.109738 4.895034 4.895051 17 O 3.754671 3.754672 5.071271 6.104289 6.104290 18 H 3.345387 2.175032 2.771584 4.116282 4.823657 19 H 2.175030 3.345380 4.527372 4.823642 4.116274 6 7 8 9 10 6 C 0.000000 7 C 2.563417 0.000000 8 C 3.744260 2.635398 0.000000 9 H 3.914409 4.602654 2.828567 0.000000 10 H 3.417250 5.358520 4.708543 2.486947 0.000000 11 H 2.158767 4.708541 5.358525 4.313421 2.482886 12 H 1.088153 2.828568 4.602657 5.002524 4.313421 13 H 3.130991 1.106262 3.096457 5.151374 5.959607 14 H 4.332790 3.096451 1.106262 3.264907 5.257060 15 S 3.832260 1.787455 1.787454 4.357939 5.779379 16 O 4.109771 2.639269 2.639261 4.602332 5.805072 17 O 5.071272 2.672456 2.672461 5.481473 7.108491 18 H 4.527387 3.629367 1.105592 2.653567 4.840050 19 H 2.771585 1.105593 3.629365 5.452047 5.889342 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257055 3.264885 0.000000 14 H 5.959592 5.151349 3.173795 0.000000 15 S 5.779388 4.357957 2.443921 2.443923 0.000000 16 O 5.805099 4.602384 3.577697 3.577692 1.445261 17 O 7.108494 5.481475 2.825444 2.825456 1.443621 18 H 5.889362 5.452065 4.176353 1.746606 2.448942 19 H 4.840044 2.653578 1.746606 4.176348 2.448942 16 17 18 19 16 O 0.000000 17 O 2.487915 0.000000 18 H 2.859498 3.221226 0.000000 19 H 2.859506 3.221222 4.534405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698605 0.7180890 0.6410407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3503704347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932792500194E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212660 0.000003569 0.001093227 2 6 0.000212701 -0.000002714 0.001093144 3 6 0.000492285 -0.000042371 -0.000141796 4 6 0.000844805 0.000011175 -0.001584803 5 6 0.000844699 -0.000012181 -0.001584478 6 6 0.000492146 0.000042354 -0.000141346 7 6 0.000232090 -0.000152381 0.001575515 8 6 0.000232094 0.000153624 0.001575619 9 1 0.000040849 -0.000003577 -0.000012893 10 1 0.000082833 -0.000004477 -0.000235474 11 1 0.000082821 0.000004316 -0.000235421 12 1 0.000040829 0.000003575 -0.000012823 13 1 0.000042637 -0.000100910 0.000161056 14 1 0.000042617 0.000101057 0.000161014 15 16 -0.001169937 -0.000000040 0.000218435 16 8 -0.003499413 -0.000000458 0.000225257 17 8 0.000716600 -0.000000702 -0.002560526 18 1 0.000028350 -0.000038983 0.000203179 19 1 0.000028335 0.000039124 0.000203115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499413 RMS 0.000790871 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004216092 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50193 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699290 -0.712437 -0.368501 2 6 0 0.699217 0.712239 -0.369010 3 6 0 1.872810 1.413048 -0.117476 4 6 0 3.046914 0.697537 0.167549 5 6 0 3.046989 -0.697111 0.168034 6 6 0 1.872960 -1.412945 -0.116484 7 6 0 -0.660460 -1.318881 -0.494821 8 6 0 -0.660594 1.318452 -0.495788 9 1 0 1.879549 2.501183 -0.113516 10 1 0 3.961658 1.241830 0.399977 11 1 0 3.961793 -1.241143 0.400835 12 1 0 1.879814 -2.501077 -0.111761 13 1 0 -0.904949 -1.595611 -1.537776 14 1 0 -0.905101 1.594385 -1.538949 15 16 0 -1.686013 -0.000033 0.139777 16 8 0 -1.612846 0.000506 1.583158 17 8 0 -2.983582 -0.000337 -0.493290 18 1 0 -0.759530 2.264876 0.067345 19 1 0 -0.759294 -2.264899 0.069012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424676 0.000000 3 C 2.440870 1.389865 0.000000 4 C 2.790469 2.408277 1.404178 0.000000 5 C 2.408276 2.790469 2.431662 1.394648 0.000000 6 C 1.389865 2.440871 2.825993 2.431662 1.404178 7 C 1.494207 2.447447 3.744768 4.271920 3.817219 8 C 2.447447 1.494207 2.563242 3.817220 4.271923 9 H 3.432984 2.158421 1.088163 2.166766 3.416324 10 H 3.879788 3.393425 2.158786 1.089510 2.156364 11 H 3.393425 3.879789 3.417195 2.156364 1.089510 12 H 2.158422 3.432984 3.914135 3.416324 2.166767 13 H 2.172736 3.043933 4.334193 4.876872 4.397147 14 H 3.043920 2.172735 3.125742 4.397147 4.876860 15 S 2.540775 2.540771 3.837734 4.784138 4.784143 16 O 3.108575 3.108562 4.127618 4.919672 4.919686 17 O 3.753160 3.753161 5.071828 6.106605 6.106606 18 H 3.344026 2.174634 2.772902 4.117719 4.824220 19 H 2.174632 3.344020 4.526593 4.824205 4.117713 6 7 8 9 10 6 C 0.000000 7 C 2.563241 0.000000 8 C 3.744770 2.637333 0.000000 9 H 3.914135 4.603252 2.827952 0.000000 10 H 3.417195 5.359280 4.708873 2.486931 0.000000 11 H 2.158786 4.708871 5.359284 4.313386 2.482972 12 H 1.088163 2.827952 4.603254 5.002260 4.313386 13 H 3.125734 1.106394 3.104385 5.154189 5.957333 14 H 4.334175 3.104380 1.106394 3.257057 5.250626 15 S 3.837744 1.787130 1.787129 4.362737 5.788447 16 O 4.127647 2.639284 2.639277 4.618323 5.832315 17 O 5.071829 2.671228 2.671233 5.481959 7.111769 18 H 4.526607 3.628934 1.105724 2.655803 4.842198 19 H 2.772903 1.105724 3.628932 5.450903 5.890167 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250622 3.257037 0.000000 14 H 5.957318 5.154166 3.189996 0.000000 15 S 5.788455 4.362753 2.443381 2.443382 0.000000 16 O 5.832339 4.618370 3.576162 3.576158 1.445234 17 O 7.111771 5.481960 2.820739 2.820749 1.443765 18 H 5.890185 5.450920 4.183410 1.746691 2.448149 19 H 4.842194 2.655814 1.746691 4.183405 2.448149 16 17 18 19 16 O 0.000000 17 O 2.488082 0.000000 18 H 2.855383 3.223649 0.000000 19 H 2.855390 3.223645 4.529776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727710 0.7162997 0.6392924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2511605974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936787702445E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207249 0.000003345 0.001052734 2 6 0.000207286 -0.000002521 0.001052656 3 6 0.000469828 -0.000041518 -0.000143799 4 6 0.000796720 0.000011310 -0.001534259 5 6 0.000796625 -0.000012295 -0.001533966 6 6 0.000469704 0.000041494 -0.000143393 7 6 0.000225013 -0.000148437 0.001540276 8 6 0.000225016 0.000149646 0.001540366 9 1 0.000038966 -0.000003507 -0.000013206 10 1 0.000077218 -0.000004412 -0.000227416 11 1 0.000077208 0.000004255 -0.000227370 12 1 0.000038948 0.000003504 -0.000013143 13 1 0.000040670 -0.000098802 0.000159085 14 1 0.000040651 0.000098947 0.000159042 15 16 -0.001111340 -0.000000029 0.000218164 16 8 -0.003395589 -0.000000427 0.000192146 17 8 0.000739939 -0.000000692 -0.002475314 18 1 0.000027952 -0.000039624 0.000198729 19 1 0.000027938 0.000039762 0.000198667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395589 RMS 0.000766126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372518 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.74628 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700548 -0.712348 -0.361494 2 6 0 0.700475 0.712155 -0.362004 3 6 0 1.875885 1.412906 -0.118473 4 6 0 3.052250 0.697541 0.157300 5 6 0 3.052324 -0.697121 0.157786 6 6 0 1.876034 -1.412804 -0.117479 7 6 0 -0.658900 -1.319847 -0.484458 8 6 0 -0.659034 1.319426 -0.485425 9 1 0 1.882613 2.501051 -0.114599 10 1 0 3.968858 1.241866 0.382170 11 1 0 3.968991 -1.241191 0.383031 12 1 0 1.882876 -2.500945 -0.112840 13 1 0 -0.901907 -1.603807 -1.525955 14 1 0 -0.902062 1.602592 -1.527132 15 16 0 -1.688695 -0.000033 0.140289 16 8 0 -1.629894 0.000504 1.584303 17 8 0 -2.979977 -0.000340 -0.505821 18 1 0 -0.757313 2.262472 0.083719 19 1 0 -0.757078 -2.262483 0.085381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424504 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790598 2.408472 1.404148 0.000000 5 C 2.408472 2.790598 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825710 2.431572 1.404148 7 C 1.494080 2.447842 3.745267 4.272510 3.817519 8 C 2.447842 1.494080 2.563046 3.817521 4.272513 9 H 3.432808 2.158427 1.088173 2.166709 3.416244 10 H 3.879927 3.393629 2.158803 1.089507 2.156398 11 H 3.393629 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432808 3.913862 3.416244 2.166709 13 H 2.172218 3.047309 4.335631 4.874926 4.392381 14 H 3.047297 2.172217 3.120463 4.392381 4.874915 15 S 2.543159 2.543156 3.843122 4.792020 4.792025 16 O 3.118532 3.118521 4.145457 4.944155 4.944169 17 O 3.751540 3.751541 5.072150 6.108562 6.108563 18 H 3.342623 2.174234 2.774235 4.119126 4.824730 19 H 2.174233 3.342617 4.525764 4.824717 4.119120 6 7 8 9 10 6 C 0.000000 7 C 2.563046 0.000000 8 C 3.745269 2.639274 0.000000 9 H 3.913862 4.603841 2.827316 0.000000 10 H 3.417138 5.359996 4.709152 2.486915 0.000000 11 H 2.158803 4.709151 5.360000 4.313350 2.483057 12 H 1.088173 2.827316 4.603842 5.001997 4.313350 13 H 3.120456 1.106526 3.112392 5.157067 5.955094 14 H 4.335614 3.112387 1.106526 3.249137 5.244179 15 S 3.843131 1.786811 1.786811 4.367451 5.797303 16 O 4.145484 2.639305 2.639299 4.634297 5.859362 17 O 5.072150 2.670010 2.670015 5.482226 7.114627 18 H 4.525776 3.628432 1.105856 2.658093 4.844316 19 H 2.774236 1.105856 3.628430 5.449699 5.890926 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244175 3.249118 0.000000 14 H 5.955081 5.157046 3.206399 0.000000 15 S 5.797310 4.367465 2.442845 2.442845 0.000000 16 O 5.859384 4.634339 3.574560 3.574557 1.445211 17 O 7.114628 5.482226 2.816053 2.816062 1.443907 18 H 5.890942 5.449714 4.190473 1.746778 2.447366 19 H 4.844312 2.658103 1.746778 4.190469 2.447366 16 17 18 19 16 O 0.000000 17 O 2.488241 0.000000 18 H 2.851254 3.226160 0.000000 19 H 2.851260 3.226157 4.524955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755771 0.7145509 0.6375856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1539569946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940659276732E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201692 0.000002985 0.001013682 2 6 0.000201724 -0.000002193 0.001013614 3 6 0.000447710 -0.000040673 -0.000144945 4 6 0.000750641 0.000011336 -0.001484813 5 6 0.000750558 -0.000012296 -0.001484547 6 6 0.000447601 0.000040642 -0.000144582 7 6 0.000217895 -0.000144437 0.001504745 8 6 0.000217896 0.000145614 0.001504823 9 1 0.000037112 -0.000003439 -0.000013399 10 1 0.000071853 -0.000004353 -0.000219599 11 1 0.000071845 0.000004201 -0.000219557 12 1 0.000037096 0.000003435 -0.000013343 13 1 0.000038809 -0.000096632 0.000157048 14 1 0.000038791 0.000096773 0.000157005 15 16 -0.001054972 -0.000000022 0.000216701 16 8 -0.003291832 -0.000000398 0.000159759 17 8 0.000760578 -0.000000678 -0.002390912 18 1 0.000027509 -0.000040240 0.000194189 19 1 0.000027495 0.000040375 0.000194130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291832 RMS 0.000741755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541311 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99062 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701808 -0.712259 -0.354528 2 6 0 0.701735 0.712071 -0.355038 3 6 0 1.878908 1.412765 -0.119508 4 6 0 3.057442 0.697546 0.147060 5 6 0 3.057516 -0.697132 0.147548 6 6 0 1.879056 -1.412663 -0.118511 7 6 0 -0.657339 -1.320816 -0.474009 8 6 0 -0.657473 1.320403 -0.474975 9 1 0 1.885623 2.500920 -0.115730 10 1 0 3.975839 1.241902 0.364416 11 1 0 3.975972 -1.241238 0.365281 12 1 0 1.885885 -2.500815 -0.113966 13 1 0 -0.898924 -1.612101 -1.513952 14 1 0 -0.899080 1.610897 -1.515134 15 16 0 -1.691316 -0.000034 0.140812 16 8 0 -1.646952 0.000502 1.585322 17 8 0 -2.976156 -0.000344 -0.518321 18 1 0 -0.755067 2.259969 0.100264 19 1 0 -0.754832 -2.259968 0.101922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424331 0.000000 3 C 2.440600 1.390030 0.000000 4 C 2.790726 2.408666 1.404116 0.000000 5 C 2.408666 2.790726 2.431482 1.394678 0.000000 6 C 1.390030 2.440600 2.825429 2.431482 1.404116 7 C 1.493953 2.448237 3.745755 4.273068 3.817782 8 C 2.448237 1.493953 2.562833 3.817783 4.273070 9 H 3.432632 2.158435 1.088182 2.166651 3.416166 10 H 3.880065 3.393831 2.158818 1.089504 2.156433 11 H 3.393831 3.880065 3.417080 2.156433 1.089504 12 H 2.158435 3.432632 3.913590 3.416166 2.166651 13 H 2.171710 3.050732 4.337123 4.873014 4.387615 14 H 3.050722 2.171709 3.115164 4.387615 4.873004 15 S 2.545519 2.545516 3.848411 4.799725 4.799729 16 O 3.128533 3.128523 4.163246 4.968480 4.968492 17 O 3.749810 3.749811 5.072236 6.110163 6.110164 18 H 3.341176 2.173834 2.775585 4.120507 4.825191 19 H 2.173833 3.341170 4.524885 4.825180 4.120502 6 7 8 9 10 6 C 0.000000 7 C 2.562833 0.000000 8 C 3.745757 2.641219 0.000000 9 H 3.913590 4.604420 2.826661 0.000000 10 H 3.417080 5.360673 4.709386 2.486900 0.000000 11 H 2.158818 4.709385 5.360675 4.313314 2.483140 12 H 1.088182 2.826661 4.604422 5.001735 4.313314 13 H 3.115157 1.106658 3.120473 5.160007 5.952891 14 H 4.337109 3.120468 1.106658 3.241148 5.237719 15 S 3.848418 1.786499 1.786499 4.372079 5.805949 16 O 4.163270 2.639330 2.639325 4.650243 5.886210 17 O 5.072236 2.668806 2.668810 5.482272 7.117067 18 H 4.524896 3.627859 1.105987 2.660442 4.846411 19 H 2.775586 1.105988 3.627857 5.448434 5.891624 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237715 3.241132 0.000000 14 H 5.952879 5.159988 3.222998 0.000000 15 S 5.805956 4.372091 2.442312 2.442313 0.000000 16 O 5.886229 4.650280 3.572889 3.572886 1.445192 17 O 7.117068 5.482272 2.811394 2.811402 1.444047 18 H 5.891639 5.448447 4.197536 1.746867 2.446593 19 H 4.846408 2.660451 1.746867 4.197532 2.446593 16 17 18 19 16 O 0.000000 17 O 2.488393 0.000000 18 H 2.847112 3.228761 0.000000 19 H 2.847117 3.228759 4.519937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782827 0.7128424 0.6359197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0587833424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944409156311E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195975 0.000002623 0.000975904 2 6 0.000196005 -0.000001861 0.000975843 3 6 0.000426121 -0.000039836 -0.000145363 4 6 0.000706420 0.000011379 -0.001436395 5 6 0.000706347 -0.000012314 -0.001436154 6 6 0.000426026 0.000039799 -0.000145035 7 6 0.000210773 -0.000140375 0.001468970 8 6 0.000210771 0.000141520 0.001469032 9 1 0.000035293 -0.000003371 -0.000013495 10 1 0.000066726 -0.000004299 -0.000211991 11 1 0.000066719 0.000004152 -0.000211954 12 1 0.000035279 0.000003367 -0.000013444 13 1 0.000037041 -0.000094391 0.000154946 14 1 0.000037024 0.000094528 0.000154903 15 16 -0.001000755 -0.000000012 0.000214311 16 8 -0.003188468 -0.000000374 0.000128270 17 8 0.000778663 -0.000000664 -0.002307412 18 1 0.000027026 -0.000040826 0.000189561 19 1 0.000027013 0.000040958 0.000189504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188468 RMS 0.000717770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722954 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23497 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703069 -0.712169 -0.347601 2 6 0 0.702996 0.711987 -0.348111 3 6 0 1.881876 1.412625 -0.120577 4 6 0 3.062492 0.697552 0.136831 5 6 0 3.062565 -0.697145 0.137320 6 6 0 1.882024 -1.412524 -0.119578 7 6 0 -0.655777 -1.321786 -0.463476 8 6 0 -0.655911 1.321381 -0.464442 9 1 0 1.888578 2.500790 -0.116903 10 1 0 3.982605 1.241936 0.346711 11 1 0 3.982737 -1.241285 0.347579 12 1 0 1.888838 -2.500685 -0.115134 13 1 0 -0.895997 -1.620490 -1.501768 14 1 0 -0.896154 1.619297 -1.502955 15 16 0 -1.693877 -0.000034 0.141344 16 8 0 -1.664014 0.000500 1.586212 17 8 0 -2.972121 -0.000348 -0.530786 18 1 0 -0.752791 2.257364 0.116977 19 1 0 -0.752558 -2.257352 0.118631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424157 0.000000 3 C 2.440467 1.390117 0.000000 4 C 2.790853 2.408858 1.404080 0.000000 5 C 2.408858 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440467 2.825149 2.431393 1.404080 7 C 1.493828 2.448633 3.746234 4.273595 3.818010 8 C 2.448633 1.493828 2.562602 3.818011 4.273597 9 H 3.432457 2.158443 1.088191 2.166592 3.416089 10 H 3.880200 3.394033 2.158832 1.089501 2.156468 11 H 3.394033 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432457 3.913320 3.416089 2.166592 13 H 2.171212 3.054202 4.338670 4.871135 4.382852 14 H 3.054193 2.171211 3.109845 4.382851 4.871126 15 S 2.547853 2.547850 3.853598 4.807254 4.807258 16 O 3.138568 3.138560 4.180977 4.992639 4.992650 17 O 3.747968 3.747969 5.072085 6.111409 6.111409 18 H 3.339684 2.173434 2.776957 4.121868 4.825607 19 H 2.173433 3.339679 4.523958 4.825597 4.121863 6 7 8 9 10 6 C 0.000000 7 C 2.562602 0.000000 8 C 3.746235 2.643167 0.000000 9 H 3.913320 4.604991 2.825988 0.000000 10 H 3.417020 5.361311 4.709576 2.486886 0.000000 11 H 2.158832 4.709575 5.361314 4.313279 2.483222 12 H 1.088191 2.825989 4.604992 5.001475 4.313279 13 H 3.109839 1.106788 3.128625 5.163008 5.950724 14 H 4.338657 3.128620 1.106788 3.233095 5.231248 15 S 3.853605 1.786194 1.786194 4.376619 5.814389 16 O 4.180997 2.639357 2.639352 4.666150 5.912854 17 O 5.072085 2.667617 2.667620 5.482096 7.119093 18 H 4.523968 3.627210 1.106119 2.662853 4.848490 19 H 2.776958 1.106119 3.627208 5.447108 5.892266 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231245 3.233079 0.000000 14 H 5.950713 5.162991 3.239787 0.000000 15 S 5.814395 4.376630 2.441784 2.441785 0.000000 16 O 5.912871 4.666183 3.571145 3.571143 1.445176 17 O 7.119093 5.482096 2.806770 2.806777 1.444183 18 H 5.892279 5.447120 4.204592 1.746958 2.445829 19 H 4.848487 2.662861 1.746957 4.204589 2.445830 16 17 18 19 16 O 0.000000 17 O 2.488538 0.000000 18 H 2.842959 3.231452 0.000000 19 H 2.842963 3.231450 4.514716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808909 0.7111742 0.6342945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9656579327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948039276952E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190174 0.000002214 0.000939289 2 6 0.000190200 -0.000001483 0.000939231 3 6 0.000405028 -0.000039004 -0.000145193 4 6 0.000664019 0.000011377 -0.001388921 5 6 0.000663955 -0.000012288 -0.001388700 6 6 0.000404944 0.000038961 -0.000144905 7 6 0.000203667 -0.000136252 0.001432980 8 6 0.000203664 0.000137366 0.001433032 9 1 0.000033517 -0.000003304 -0.000013514 10 1 0.000061829 -0.000004250 -0.000204579 11 1 0.000061823 0.000004108 -0.000204545 12 1 0.000033504 0.000003299 -0.000013468 13 1 0.000035362 -0.000092088 0.000152779 14 1 0.000035346 0.000092221 0.000152735 15 16 -0.000948572 -0.000000007 0.000211227 16 8 -0.003085741 -0.000000350 0.000097833 17 8 0.000794271 -0.000000648 -0.002224932 18 1 0.000026512 -0.000041380 0.000184853 19 1 0.000026499 0.000041508 0.000184798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085741 RMS 0.000694177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916252 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.47932 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704330 -0.712079 -0.340710 2 6 0 0.704257 0.711903 -0.341221 3 6 0 1.884789 1.412486 -0.121677 4 6 0 3.067400 0.697559 0.126609 5 6 0 3.067473 -0.697159 0.127100 6 6 0 1.884936 -1.412385 -0.120676 7 6 0 -0.654215 -1.322756 -0.452861 8 6 0 -0.654349 1.322359 -0.453826 9 1 0 1.891475 2.500661 -0.118113 10 1 0 3.989159 1.241970 0.329053 11 1 0 3.989289 -1.241331 0.329924 12 1 0 1.891735 -2.500556 -0.116341 13 1 0 -0.893123 -1.628971 -1.489403 14 1 0 -0.893282 1.627789 -1.490595 15 16 0 -1.696379 -0.000034 0.141886 16 8 0 -1.681076 0.000498 1.586968 17 8 0 -2.967871 -0.000351 -0.543214 18 1 0 -0.750490 2.254657 0.133853 19 1 0 -0.750257 -2.254632 0.135503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423982 0.000000 3 C 2.440336 1.390206 0.000000 4 C 2.790980 2.409048 1.404042 0.000000 5 C 2.409048 2.790980 2.431303 1.394718 0.000000 6 C 1.390206 2.440336 2.824872 2.431303 1.404042 7 C 1.493703 2.449029 3.746702 4.274093 3.818205 8 C 2.449029 1.493703 2.562356 3.818206 4.274095 9 H 3.432282 2.158453 1.088201 2.166533 3.416014 10 H 3.880334 3.394233 2.158843 1.089498 2.156505 11 H 3.394233 3.880334 3.416959 2.156505 1.089498 12 H 2.158453 3.432283 3.913052 3.416014 2.166533 13 H 2.170724 3.057718 4.340269 4.869290 4.378091 14 H 3.057709 2.170723 3.104508 4.378091 4.869281 15 S 2.550159 2.550157 3.858685 4.814609 4.814612 16 O 3.148631 3.148623 4.198640 5.016629 5.016638 17 O 3.746014 3.746015 5.071697 6.112302 6.112302 18 H 3.338148 2.173033 2.778353 4.123213 4.825982 19 H 2.173032 3.338144 4.522982 4.825973 4.123209 6 7 8 9 10 6 C 0.000000 7 C 2.562356 0.000000 8 C 3.746703 2.645115 0.000000 9 H 3.913052 4.605552 2.825300 0.000000 10 H 3.416959 5.361915 4.709727 2.486873 0.000000 11 H 2.158843 4.709726 5.361917 4.313243 2.483301 12 H 1.088201 2.825300 4.605553 5.001217 4.313243 13 H 3.104503 1.106917 3.136843 5.166071 5.948594 14 H 4.340257 3.136839 1.106917 3.224978 5.224768 15 S 3.858691 1.785896 1.785895 4.381070 5.822624 16 O 4.198659 2.639384 2.639379 4.682012 5.939290 17 O 5.071697 2.666443 2.666446 5.481698 7.120707 18 H 4.522991 3.626483 1.106250 2.665330 4.850557 19 H 2.778354 1.106250 3.626482 5.445721 5.892856 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224765 3.224964 0.000000 14 H 5.948583 5.166055 3.256761 0.000000 15 S 5.822629 4.381079 2.441262 2.441263 0.000000 16 O 5.939305 4.682042 3.569328 3.569326 1.445164 17 O 7.120708 5.481698 2.802187 2.802194 1.444317 18 H 5.892867 5.445732 4.211635 1.747050 2.445077 19 H 4.850554 2.665338 1.747050 4.211632 2.445077 16 17 18 19 16 O 0.000000 17 O 2.488678 0.000000 18 H 2.838796 3.234232 0.000000 19 H 2.838800 3.234231 4.509289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834047 0.7095461 0.6327096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8745922557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951551577753E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184297 0.000001796 0.000903727 2 6 0.000184317 -0.000001093 0.000903678 3 6 0.000384505 -0.000038180 -0.000144530 4 6 0.000623345 0.000011382 -0.001342350 5 6 0.000623292 -0.000012267 -0.001342152 6 6 0.000384430 0.000038133 -0.000144271 7 6 0.000196588 -0.000132055 0.001396842 8 6 0.000196587 0.000133134 0.001396881 9 1 0.000031783 -0.000003238 -0.000013467 10 1 0.000057151 -0.000004205 -0.000197340 11 1 0.000057146 0.000004066 -0.000197309 12 1 0.000031773 0.000003233 -0.000013426 13 1 0.000033759 -0.000089722 0.000150555 14 1 0.000033745 0.000089851 0.000150511 15 16 -0.000898378 0.000000001 0.000207571 16 8 -0.002983843 -0.000000329 0.000068514 17 8 0.000807571 -0.000000632 -0.002143521 18 1 0.000025972 -0.000041900 0.000180070 19 1 0.000025961 0.000042026 0.000180018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983843 RMS 0.000670982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124370 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72367 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705590 -0.711990 -0.333855 2 6 0 0.705517 0.711818 -0.334367 3 6 0 1.887646 1.412349 -0.122808 4 6 0 3.072167 0.697567 0.116397 5 6 0 3.072240 -0.697174 0.116889 6 6 0 1.887792 -1.412248 -0.121805 7 6 0 -0.652654 -1.323725 -0.442163 8 6 0 -0.652788 1.323337 -0.443128 9 1 0 1.894314 2.500533 -0.119359 10 1 0 3.995502 1.242003 0.311440 11 1 0 3.995632 -1.241376 0.312314 12 1 0 1.894573 -2.500428 -0.117583 13 1 0 -0.890303 -1.637541 -1.476858 14 1 0 -0.890463 1.636371 -1.478054 15 16 0 -1.698822 -0.000034 0.142434 16 8 0 -1.698133 0.000497 1.587589 17 8 0 -2.963408 -0.000355 -0.555600 18 1 0 -0.748163 2.251843 0.150889 19 1 0 -0.747931 -2.251806 0.152535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423808 0.000000 3 C 2.440207 1.390298 0.000000 4 C 2.791104 2.409237 1.404002 0.000000 5 C 2.409237 2.791104 2.431214 1.394741 0.000000 6 C 1.390298 2.440207 2.824596 2.431214 1.404002 7 C 1.493579 2.449426 3.747161 4.274565 3.818369 8 C 2.449425 1.493579 2.562096 3.818370 4.274566 9 H 3.432109 2.158464 1.088210 2.166472 3.415940 10 H 3.880466 3.394431 2.158853 1.089496 2.156541 11 H 3.394431 3.880466 3.416898 2.156541 1.089496 12 H 2.158464 3.432109 3.912786 3.415940 2.166472 13 H 2.170247 3.061277 4.341921 4.867479 4.373335 14 H 3.061269 2.170246 3.099156 4.373335 4.867472 15 S 2.552436 2.552434 3.863668 4.821790 4.821792 16 O 3.158713 3.158706 4.216230 5.040444 5.040452 17 O 3.743947 3.743948 5.071071 6.112842 6.112842 18 H 3.336567 2.172634 2.779776 4.124547 4.826317 19 H 2.172633 3.336563 4.521958 4.826309 4.124543 6 7 8 9 10 6 C 0.000000 7 C 2.562096 0.000000 8 C 3.747162 2.647062 0.000000 9 H 3.912786 4.606104 2.824597 0.000000 10 H 3.416898 5.362484 4.709840 2.486860 0.000000 11 H 2.158853 4.709839 5.362486 4.313207 2.483379 12 H 1.088210 2.824597 4.606105 5.000961 4.313207 13 H 3.099151 1.107046 3.145125 5.169192 5.946501 14 H 4.341910 3.145121 1.107046 3.216801 5.218282 15 S 3.863673 1.785603 1.785603 4.385429 5.830655 16 O 4.216246 2.639410 2.639406 4.697821 5.965516 17 O 5.071071 2.665288 2.665290 5.481077 7.121913 18 H 4.521967 3.625675 1.106380 2.667877 4.852619 19 H 2.779777 1.106380 3.625674 5.444273 5.893396 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218279 3.216789 0.000000 14 H 5.946492 5.169179 3.273912 0.000000 15 S 5.830660 4.385438 2.440746 2.440747 0.000000 16 O 5.965529 4.697847 3.567435 3.567433 1.445155 17 O 7.121913 5.481077 2.797653 2.797659 1.444448 18 H 5.893406 5.444283 4.218658 1.747144 2.444335 19 H 4.852617 2.667884 1.747143 4.218655 2.444335 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 2.834627 3.237102 0.000000 19 H 2.834631 3.237101 4.503649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858266 0.7079581 0.6311647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7855970987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954948001707E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178338 0.000001426 0.000869148 2 6 0.000178361 -0.000000752 0.000869105 3 6 0.000364615 -0.000037365 -0.000143443 4 6 0.000584321 0.000011434 -0.001296641 5 6 0.000584271 -0.000012294 -0.001296464 6 6 0.000364553 0.000037314 -0.000143213 7 6 0.000189570 -0.000127815 0.001360587 8 6 0.000189564 0.000128862 0.001360615 9 1 0.000030097 -0.000003172 -0.000013369 10 1 0.000052685 -0.000004161 -0.000190267 11 1 0.000052681 0.000004028 -0.000190241 12 1 0.000030088 0.000003167 -0.000013335 13 1 0.000032228 -0.000087295 0.000148275 14 1 0.000032215 0.000087422 0.000148231 15 16 -0.000850109 0.000000003 0.000203480 16 8 -0.002882921 -0.000000311 0.000040410 17 8 0.000818631 -0.000000612 -0.002063273 18 1 0.000025410 -0.000042386 0.000175223 19 1 0.000025400 0.000042508 0.000175172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882921 RMS 0.000648189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346124 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.96802 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706847 -0.711900 -0.327035 2 6 0 0.706775 0.711733 -0.327547 3 6 0 1.890445 1.412212 -0.123967 4 6 0 3.076794 0.697576 0.106192 5 6 0 3.076866 -0.697189 0.106686 6 6 0 1.890591 -1.412111 -0.122963 7 6 0 -0.651095 -1.324693 -0.431386 8 6 0 -0.651229 1.324313 -0.432351 9 1 0 1.897093 2.500405 -0.120636 10 1 0 4.001637 1.242035 0.293869 11 1 0 4.001767 -1.241420 0.294746 12 1 0 1.897351 -2.500301 -0.118857 13 1 0 -0.887533 -1.646197 -1.464132 14 1 0 -0.887695 1.645037 -1.465333 15 16 0 -1.701205 -0.000034 0.142989 16 8 0 -1.715181 0.000495 1.588071 17 8 0 -2.958733 -0.000359 -0.567943 18 1 0 -0.745813 2.248921 0.168080 19 1 0 -0.745582 -2.248871 0.169722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423633 0.000000 3 C 2.440080 1.390392 0.000000 4 C 2.791228 2.409423 1.403959 0.000000 5 C 2.409423 2.791228 2.431125 1.394765 0.000000 6 C 1.390392 2.440080 2.824323 2.431125 1.403959 7 C 1.493456 2.449821 3.747610 4.275011 3.818504 8 C 2.449821 1.493456 2.561822 3.818505 4.275012 9 H 3.431937 2.158476 1.088219 2.166411 3.415868 10 H 3.880596 3.394628 2.158861 1.089493 2.156579 11 H 3.394628 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431937 3.912523 3.415868 2.166411 13 H 2.169781 3.064878 4.343624 4.865704 4.368586 14 H 3.064871 2.169780 3.093789 4.368586 4.865697 15 S 2.554680 2.554679 3.868547 4.828797 4.828800 16 O 3.168811 3.168804 4.233741 5.064080 5.064088 17 O 3.741765 3.741766 5.070207 6.113031 6.113031 18 H 3.334939 2.172235 2.781229 4.125873 4.826615 19 H 2.172234 3.334936 4.520887 4.826608 4.125870 6 7 8 9 10 6 C 0.000000 7 C 2.561822 0.000000 8 C 3.747611 2.649006 0.000000 9 H 3.912523 4.606648 2.823881 0.000000 10 H 3.416835 5.363022 4.709918 2.486849 0.000000 11 H 2.158861 4.709918 5.363024 4.313172 2.483455 12 H 1.088219 2.823882 4.606649 5.000707 4.313172 13 H 3.093784 1.107173 3.153465 5.172372 5.944446 14 H 4.343614 3.153462 1.107173 3.208568 5.211791 15 S 3.868551 1.785318 1.785318 4.389697 5.838485 16 O 4.233755 2.639434 2.639430 4.713572 5.991527 17 O 5.070206 2.664151 2.664153 5.480233 7.122711 18 H 4.520895 3.624782 1.106510 2.670497 4.854681 19 H 2.781230 1.106510 3.624781 5.442763 5.893890 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 5.211789 3.208557 0.000000 14 H 5.944438 5.172360 3.291234 0.000000 15 S 5.838489 4.389705 2.440236 2.440237 0.000000 16 O 5.991539 4.713595 3.565465 3.565463 1.445149 17 O 7.122711 5.480232 2.793171 2.793176 1.444576 18 H 5.893899 5.442772 4.225653 1.747239 2.443604 19 H 4.854679 2.670504 1.747239 4.225650 2.443604 16 17 18 19 16 O 0.000000 17 O 2.488939 0.000000 18 H 2.830454 3.240062 0.000000 19 H 2.830457 3.240061 4.497793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881589 0.7064100 0.6296594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6986795628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000304 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958230495158E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172417 0.000000942 0.000835514 2 6 0.000172435 -0.000000296 0.000835474 3 6 0.000345192 -0.000036556 -0.000142032 4 6 0.000546979 0.000011376 -0.001251747 5 6 0.000546937 -0.000012211 -0.001251590 6 6 0.000345138 0.000036502 -0.000141832 7 6 0.000182608 -0.000123521 0.001324263 8 6 0.000182603 0.000124538 0.001324283 9 1 0.000028461 -0.000003107 -0.000013233 10 1 0.000048423 -0.000004120 -0.000183354 11 1 0.000048420 0.000003991 -0.000183331 12 1 0.000028453 0.000003102 -0.000013201 13 1 0.000030765 -0.000084818 0.000145945 14 1 0.000030752 0.000084940 0.000145901 15 16 -0.000803704 0.000000008 0.000199040 16 8 -0.002783093 -0.000000295 0.000013555 17 8 0.000827559 -0.000000593 -0.001984242 18 1 0.000024832 -0.000042835 0.000170317 19 1 0.000024822 0.000042954 0.000170269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783093 RMS 0.000625801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583061 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21237 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708102 -0.711810 -0.320249 2 6 0 0.708029 0.711649 -0.320760 3 6 0 1.893185 1.412077 -0.125154 4 6 0 3.081281 0.697586 0.095996 5 6 0 3.081353 -0.697206 0.096491 6 6 0 1.893330 -1.411977 -0.124147 7 6 0 -0.649538 -1.325658 -0.420530 8 6 0 -0.649672 1.325286 -0.421495 9 1 0 1.899811 2.500280 -0.121943 10 1 0 4.007566 1.242067 0.276342 11 1 0 4.007695 -1.241463 0.277220 12 1 0 1.900068 -2.500176 -0.120161 13 1 0 -0.884814 -1.654934 -1.451225 14 1 0 -0.884977 1.653785 -1.452431 15 16 0 -1.703529 -0.000034 0.143550 16 8 0 -1.732216 0.000493 1.588413 17 8 0 -2.953846 -0.000362 -0.580238 18 1 0 -0.743441 2.245888 0.185423 19 1 0 -0.743211 -2.245826 0.187060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423459 0.000000 3 C 2.439955 1.390488 0.000000 4 C 2.791350 2.409607 1.403914 0.000000 5 C 2.409607 2.791350 2.431037 1.394791 0.000000 6 C 1.390488 2.439955 2.824053 2.431037 1.403914 7 C 1.493335 2.450216 3.748050 4.275432 3.818613 8 C 2.450216 1.493335 2.561537 3.818614 4.275433 9 H 3.431766 2.158489 1.088228 2.166350 3.415797 10 H 3.880724 3.394822 2.158867 1.089490 2.156617 11 H 3.394822 3.880724 3.416772 2.156617 1.089490 12 H 2.158489 3.431766 3.912262 3.415797 2.166350 13 H 2.169325 3.068520 4.345377 4.863964 4.363845 14 H 3.068514 2.169324 3.088409 4.363845 4.863958 15 S 2.556892 2.556891 3.873321 4.835632 4.835635 16 O 3.178917 3.178912 4.251166 5.087534 5.087540 17 O 3.739467 3.739467 5.069102 6.112870 6.112870 18 H 3.333265 2.171838 2.782714 4.127195 4.826879 19 H 2.171837 3.333262 4.519769 4.826873 4.127192 6 7 8 9 10 6 C 0.000000 7 C 2.561537 0.000000 8 C 3.748050 2.650944 0.000000 9 H 3.912262 4.607183 2.823155 0.000000 10 H 3.416772 5.363530 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363531 4.313136 2.483530 12 H 1.088228 2.823155 4.607183 5.000456 4.313136 13 H 3.088406 1.107298 3.161859 5.175609 5.942431 14 H 4.345368 3.161856 1.107298 3.200281 5.205300 15 S 3.873325 1.785039 1.785039 4.393872 5.846115 16 O 4.251179 2.639455 2.639452 4.729257 6.017320 17 O 5.069102 2.663034 2.663036 5.479164 7.123104 18 H 4.519776 3.623802 1.106639 2.673195 4.856747 19 H 2.782715 1.106639 3.623800 5.441192 5.894340 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 5.205298 3.200271 0.000000 14 H 5.942423 5.175598 3.308720 0.000000 15 S 5.846118 4.393879 2.439733 2.439734 0.000000 16 O 6.017330 4.729277 3.563415 3.563414 1.445147 17 O 7.123104 5.479163 2.788749 2.788753 1.444701 18 H 5.894348 5.441199 4.232614 1.747336 2.442885 19 H 4.856746 2.673201 1.747336 4.232611 2.442885 16 17 18 19 16 O 0.000000 17 O 2.489061 0.000000 18 H 2.826279 3.243111 0.000000 19 H 2.826282 3.243110 4.491714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904037 0.7049017 0.6281936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6138460217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961401006433E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166470 0.000000484 0.000802764 2 6 0.000166485 0.000000135 0.000802727 3 6 0.000326392 -0.000035757 -0.000140319 4 6 0.000511199 0.000011343 -0.001207668 5 6 0.000511164 -0.000012151 -0.001207528 6 6 0.000326344 0.000035700 -0.000140146 7 6 0.000175721 -0.000119196 0.001287910 8 6 0.000175715 0.000120180 0.001287921 9 1 0.000026874 -0.000003043 -0.000013060 10 1 0.000044359 -0.000004081 -0.000176590 11 1 0.000044356 0.000003956 -0.000176570 12 1 0.000026868 0.000003038 -0.000013032 13 1 0.000029364 -0.000082291 0.000143566 14 1 0.000029352 0.000082410 0.000143523 15 16 -0.000759110 0.000000012 0.000194324 16 8 -0.002684458 -0.000000279 -0.000012009 17 8 0.000834435 -0.000000574 -0.001906486 18 1 0.000024239 -0.000043248 0.000165361 19 1 0.000024229 0.000043363 0.000165314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684458 RMS 0.000603820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836008 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.45672 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709351 -0.711721 -0.313495 2 6 0 0.709279 0.711565 -0.314007 3 6 0 1.895866 1.411943 -0.126367 4 6 0 3.085629 0.697596 0.085808 5 6 0 3.085701 -0.697223 0.086304 6 6 0 1.896010 -1.411843 -0.125358 7 6 0 -0.647982 -1.326619 -0.409597 8 6 0 -0.648117 1.326256 -0.410561 9 1 0 1.902467 2.500155 -0.123278 10 1 0 4.013290 1.242097 0.258856 11 1 0 4.013419 -1.241505 0.259737 12 1 0 1.902724 -2.500052 -0.121493 13 1 0 -0.882144 -1.663750 -1.438137 14 1 0 -0.882309 1.662612 -1.439348 15 16 0 -1.705794 -0.000034 0.144116 16 8 0 -1.749235 0.000492 1.588612 17 8 0 -2.948748 -0.000366 -0.592484 18 1 0 -0.741048 2.242742 0.202913 19 1 0 -0.740818 -2.242667 0.204546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409789 1.403868 0.000000 5 C 2.409789 2.791471 2.430950 1.394819 0.000000 6 C 1.390585 2.439832 2.823786 2.430950 1.403868 7 C 1.493215 2.450610 3.748480 4.275830 3.818697 8 C 2.450610 1.493215 2.561241 3.818697 4.275831 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395015 2.158873 1.089488 2.156655 11 H 3.395015 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912004 3.415727 2.166289 13 H 2.168880 3.072201 4.347180 4.862261 4.359116 14 H 3.072195 2.168879 3.083019 4.359115 4.862256 15 S 2.559069 2.559068 3.877988 4.842295 4.842297 16 O 3.189028 3.189024 4.268501 5.110800 5.110805 17 O 3.737051 3.737052 5.067757 6.112359 6.112359 18 H 3.331544 2.171442 2.784235 4.128516 4.827111 19 H 2.171441 3.331541 4.518604 4.827105 4.128514 6 7 8 9 10 6 C 0.000000 7 C 2.561241 0.000000 8 C 3.748481 2.652875 0.000000 9 H 3.912004 4.607708 2.822419 0.000000 10 H 3.416708 5.364009 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364010 4.313101 2.483603 12 H 1.088237 2.822419 4.607709 5.000208 4.313101 13 H 3.083016 1.107423 3.170302 5.178902 5.940456 14 H 4.347172 3.170300 1.107423 3.191943 5.198809 15 S 3.877992 1.784767 1.784767 4.397954 5.853545 16 O 4.268512 2.639473 2.639470 4.744872 6.042891 17 O 5.067757 2.661939 2.661940 5.477869 7.123094 18 H 4.518610 3.622730 1.106767 2.675974 4.858822 19 H 2.784236 1.106767 3.622728 5.439558 5.894750 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198808 3.191934 0.000000 14 H 5.940449 5.178892 3.326363 0.000000 15 S 5.853548 4.397959 2.439237 2.439237 0.000000 16 O 6.042900 4.744889 3.561286 3.561285 1.445149 17 O 7.123094 5.477868 2.784390 2.784394 1.444823 18 H 5.894757 5.439565 4.239533 1.747435 2.442178 19 H 4.858821 2.675979 1.747434 4.239530 2.442179 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822107 3.246249 0.000000 19 H 2.822110 3.246248 4.485410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925629 0.7034330 0.6267668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5311017635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964461484813E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160534 0.000000019 0.000770866 2 6 0.000160548 0.000000574 0.000770833 3 6 0.000308177 -0.000034966 -0.000138353 4 6 0.000476958 0.000011299 -0.001164387 5 6 0.000476928 -0.000012082 -0.001164262 6 6 0.000308138 0.000034907 -0.000138203 7 6 0.000168913 -0.000114845 0.001251562 8 6 0.000168908 0.000115797 0.001251565 9 1 0.000025338 -0.000002980 -0.000012860 10 1 0.000040487 -0.000004042 -0.000169972 11 1 0.000040484 0.000003922 -0.000169955 12 1 0.000025333 0.000002974 -0.000012836 13 1 0.000028024 -0.000079719 0.000141144 14 1 0.000028012 0.000079835 0.000141101 15 16 -0.000716281 0.000000016 0.000189393 16 8 -0.002587097 -0.000000266 -0.000036259 17 8 0.000839338 -0.000000555 -0.001830053 18 1 0.000023634 -0.000043620 0.000160360 19 1 0.000023624 0.000043733 0.000160315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587097 RMS 0.000582247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105945 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70107 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710596 -0.711632 -0.306773 2 6 0 0.710524 0.711481 -0.307286 3 6 0 1.898486 1.411811 -0.127604 4 6 0 3.089838 0.697607 0.075629 5 6 0 3.089909 -0.697241 0.076126 6 6 0 1.898630 -1.411712 -0.126595 7 6 0 -0.646430 -1.327576 -0.398587 8 6 0 -0.646564 1.327220 -0.399552 9 1 0 1.905061 2.500032 -0.124639 10 1 0 4.018811 1.242127 0.241411 11 1 0 4.018939 -1.241547 0.242294 12 1 0 1.905316 -2.499930 -0.122851 13 1 0 -0.879523 -1.672641 -1.424869 14 1 0 -0.879689 1.671514 -1.426085 15 16 0 -1.708000 -0.000034 0.144686 16 8 0 -1.766233 0.000490 1.588666 17 8 0 -2.943439 -0.000370 -0.604677 18 1 0 -0.738635 2.239480 0.220546 19 1 0 -0.738406 -2.239393 0.222175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423113 0.000000 3 C 2.439711 1.390683 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390683 2.439711 2.823523 2.430863 1.403820 7 C 1.493096 2.451002 3.748902 4.276206 3.818757 8 C 2.451002 1.493096 2.560935 3.818757 4.276207 9 H 3.431429 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395205 2.158876 1.089485 2.156693 11 H 3.395205 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431429 3.911750 3.415659 2.166227 13 H 2.168446 3.075919 4.349031 4.860596 4.354398 14 H 3.075915 2.168445 3.077621 4.354398 4.860591 15 S 2.561210 2.561209 3.882549 4.848786 4.848787 16 O 3.199139 3.199135 4.285740 5.133875 5.133880 17 O 3.734517 3.734518 5.066171 6.111499 6.111499 18 H 3.329775 2.171048 2.785794 4.129840 4.827312 19 H 2.171047 3.329772 4.517392 4.827307 4.129837 6 7 8 9 10 6 C 0.000000 7 C 2.560935 0.000000 8 C 3.748902 2.654796 0.000000 9 H 3.911750 4.608224 2.821676 0.000000 10 H 3.416644 5.364461 4.709969 2.486818 0.000000 11 H 2.158876 4.709968 5.364462 4.313066 2.483674 12 H 1.088245 2.821676 4.608225 4.999962 4.313066 13 H 3.077618 1.107545 3.178791 5.182249 5.938522 14 H 4.349024 3.178789 1.107545 3.183557 5.192323 15 S 3.882552 1.784501 1.784501 4.401940 5.860776 16 O 4.285750 2.639487 2.639485 4.760412 6.068237 17 O 5.066171 2.660865 2.660866 5.476349 7.122682 18 H 4.517397 3.621563 1.106895 2.678836 4.860910 19 H 2.785795 1.106895 3.621562 5.437862 5.895122 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192322 3.183549 0.000000 14 H 5.938516 5.182241 3.344155 0.000000 15 S 5.860778 4.401944 2.438748 2.438748 0.000000 16 O 6.068244 4.760427 3.559075 3.559074 1.445154 17 O 7.122682 5.476348 2.780100 2.780103 1.444941 18 H 5.895128 5.437868 4.246402 1.747534 2.441485 19 H 4.860909 2.678841 1.747534 4.246400 2.441485 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817940 3.249475 0.000000 19 H 2.817942 3.249474 4.478874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946385 0.7020037 0.6253790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4504512247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967413878535E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154623 -0.000000454 0.000739792 2 6 0.000154634 0.000001021 0.000739765 3 6 0.000290552 -0.000034185 -0.000136165 4 6 0.000444213 0.000011246 -0.001121893 5 6 0.000444187 -0.000012003 -0.001121781 6 6 0.000290518 0.000034125 -0.000136036 7 6 0.000162194 -0.000110481 0.001215253 8 6 0.000162188 0.000111403 0.001215250 9 1 0.000023854 -0.000002918 -0.000012635 10 1 0.000036800 -0.000004005 -0.000163496 11 1 0.000036799 0.000003889 -0.000163481 12 1 0.000023849 0.000002912 -0.000012615 13 1 0.000026740 -0.000077108 0.000138679 14 1 0.000026730 0.000077220 0.000138636 15 16 -0.000675174 0.000000019 0.000184290 16 8 -0.002491080 -0.000000254 -0.000059182 17 8 0.000842344 -0.000000535 -0.001754981 18 1 0.000023019 -0.000043954 0.000155321 19 1 0.000023011 0.000044063 0.000155278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491080 RMS 0.000561082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394201 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94541 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711835 -0.711543 -0.300084 2 6 0 0.711763 0.711398 -0.300596 3 6 0 1.901044 1.411680 -0.128866 4 6 0 3.093908 0.697618 0.065460 5 6 0 3.093979 -0.697259 0.065958 6 6 0 1.901188 -1.411582 -0.127856 7 6 0 -0.644881 -1.328526 -0.387503 8 6 0 -0.645015 1.328179 -0.388468 9 1 0 1.907590 2.499911 -0.126025 10 1 0 4.024131 1.242155 0.224008 11 1 0 4.024258 -1.241587 0.224893 12 1 0 1.907845 -2.499809 -0.124235 13 1 0 -0.876950 -1.681603 -1.411420 14 1 0 -0.877117 1.680487 -1.412642 15 16 0 -1.710148 -0.000033 0.145260 16 8 0 -1.783208 0.000489 1.588573 17 8 0 -2.937921 -0.000374 -0.616815 18 1 0 -0.736202 2.236101 0.238318 19 1 0 -0.735974 -2.236000 0.239943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439593 1.390783 0.000000 4 C 2.791707 2.410146 1.403771 0.000000 5 C 2.410146 2.791707 2.430777 1.394878 0.000000 6 C 1.390783 2.439593 2.823262 2.430777 1.403771 7 C 1.492979 2.451392 3.749314 4.276561 3.818796 8 C 2.451392 1.492979 2.560621 3.818796 4.276562 9 H 3.431263 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395393 2.158879 1.089483 2.156731 11 H 3.395393 3.881097 3.416580 2.156731 1.089483 12 H 2.158531 3.431263 3.911498 3.415593 2.166166 13 H 2.168022 3.079674 4.350930 4.858969 4.349696 14 H 3.079669 2.168022 3.072216 4.349696 4.858965 15 S 2.563314 2.563313 3.887002 4.855104 4.855105 16 O 3.209245 3.209241 4.302879 5.156755 5.156759 17 O 3.731863 3.731864 5.064343 6.110291 6.110291 18 H 3.327957 2.170657 2.787393 4.131168 4.827484 19 H 2.170656 3.327954 4.516133 4.827479 4.131167 6 7 8 9 10 6 C 0.000000 7 C 2.560621 0.000000 8 C 3.749314 2.656706 0.000000 9 H 3.911498 4.608732 2.820926 0.000000 10 H 3.416580 5.364887 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364888 4.313031 2.483743 12 H 1.088254 2.820926 4.608732 4.999720 4.313031 13 H 3.072214 1.107666 3.187321 5.185649 5.936630 14 H 4.350924 3.187319 1.107666 3.175127 5.185845 15 S 3.887004 1.784243 1.784242 4.405830 5.867809 16 O 4.302887 2.639497 2.639495 4.775871 6.093353 17 O 5.064342 2.659813 2.659815 5.474603 7.121870 18 H 4.516138 3.620298 1.107021 2.681786 4.863014 19 H 2.787394 1.107022 3.620297 5.436103 5.895457 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185844 3.175120 0.000000 14 H 5.936625 5.185642 3.362090 0.000000 15 S 5.867811 4.405834 2.438267 2.438267 0.000000 16 O 6.093360 4.775884 3.556781 3.556780 1.445161 17 O 7.121869 5.474601 2.775883 2.775886 1.445056 18 H 5.895463 5.436108 4.253216 1.747636 2.440804 19 H 4.863013 2.681790 1.747636 4.253214 2.440804 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.813782 3.252789 0.000000 19 H 2.813784 3.252788 4.472101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966323 0.7006138 0.6240298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3718982429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970260132756E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148749 -0.000000933 0.000709525 2 6 0.000148759 0.000001476 0.000709500 3 6 0.000273512 -0.000033416 -0.000133783 4 6 0.000412927 0.000011182 -0.001080179 5 6 0.000412905 -0.000011914 -0.001080082 6 6 0.000273484 0.000033354 -0.000133673 7 6 0.000155570 -0.000106112 0.001179013 8 6 0.000155564 0.000107003 0.001179004 9 1 0.000022421 -0.000002856 -0.000012392 10 1 0.000033294 -0.000003969 -0.000157158 11 1 0.000033293 0.000003858 -0.000157146 12 1 0.000022417 0.000002850 -0.000012373 13 1 0.000025512 -0.000074462 0.000136175 14 1 0.000025502 0.000074570 0.000136133 15 16 -0.000635750 0.000000021 0.000179054 16 8 -0.002396464 -0.000000243 -0.000080771 17 8 0.000843523 -0.000000515 -0.001681306 18 1 0.000022396 -0.000044246 0.000150251 19 1 0.000022388 0.000044352 0.000150209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396464 RMS 0.000540324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701935 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.18976 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713067 -0.711456 -0.293426 2 6 0 0.712995 0.711315 -0.293938 3 6 0 1.903539 1.411552 -0.130152 4 6 0 3.097840 0.697630 0.055300 5 6 0 3.097911 -0.697278 0.055798 6 6 0 1.903683 -1.411454 -0.129140 7 6 0 -0.643335 -1.329469 -0.376346 8 6 0 -0.643470 1.329131 -0.377310 9 1 0 1.910054 2.499791 -0.127435 10 1 0 4.029250 1.242183 0.206647 11 1 0 4.029377 -1.241627 0.207533 12 1 0 1.910309 -2.499690 -0.125643 13 1 0 -0.874424 -1.690632 -1.397790 14 1 0 -0.874593 1.689528 -1.399017 15 16 0 -1.712236 -0.000033 0.145837 16 8 0 -1.800156 0.000487 1.588332 17 8 0 -2.932193 -0.000377 -0.628896 18 1 0 -0.733752 2.232601 0.256224 19 1 0 -0.733524 -2.232487 0.257846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422771 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823006 2.430692 1.403720 7 C 1.492864 2.451780 3.749717 4.276896 3.818814 8 C 2.451780 1.492864 2.560300 3.818814 4.276897 9 H 3.431099 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395578 2.158880 1.089480 2.156770 11 H 3.395578 3.881217 3.416515 2.156770 1.089480 12 H 2.158546 3.431099 3.911251 3.415528 2.166105 13 H 2.167610 3.083462 4.352877 4.857381 4.345011 14 H 3.083459 2.167610 3.066807 4.345011 4.857377 15 S 2.565378 2.565377 3.891346 4.861251 4.861252 16 O 3.219342 3.219339 4.319913 5.179436 5.179439 17 O 3.729088 3.729088 5.062272 6.108735 6.108734 18 H 3.326089 2.170268 2.789034 4.132505 4.827629 19 H 2.170268 3.326087 4.514828 4.827625 4.132504 6 7 8 9 10 6 C 0.000000 7 C 2.560300 0.000000 8 C 3.749718 2.658601 0.000000 9 H 3.911251 4.609229 2.820172 0.000000 10 H 3.416515 5.365289 4.709870 2.486801 0.000000 11 H 2.158880 4.709869 5.365290 4.312997 2.483810 12 H 1.088262 2.820172 4.609230 4.999482 4.312997 13 H 3.066805 1.107785 3.195887 5.189101 5.934782 14 H 4.352872 3.195885 1.107785 3.166656 5.179377 15 S 3.891348 1.783991 1.783990 4.409624 5.874645 16 O 4.319920 2.639503 2.639501 4.791246 6.118237 17 O 5.062272 2.658785 2.658786 5.472629 7.120658 18 H 4.514832 3.618932 1.107147 2.684827 4.865138 19 H 2.789035 1.107147 3.618931 5.434281 5.895759 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179376 3.166650 0.000000 14 H 5.934778 5.189095 3.380160 0.000000 15 S 5.874647 4.409628 2.437793 2.437793 0.000000 16 O 6.118243 4.791257 3.554404 3.554403 1.445172 17 O 7.120658 5.472628 2.771745 2.771748 1.445167 18 H 5.895763 5.434286 4.259966 1.747738 2.440138 19 H 4.865137 2.684831 1.747738 4.259964 2.440138 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 2.809637 3.256190 0.000000 19 H 2.809639 3.256190 4.465089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985460 0.6992632 0.6227191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2954465632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973002187452E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142934 -0.000001433 0.000680040 2 6 0.000142943 0.000001953 0.000680020 3 6 0.000257032 -0.000032652 -0.000131230 4 6 0.000383075 0.000011082 -0.001039244 5 6 0.000383057 -0.000011789 -0.001039159 6 6 0.000257009 0.000032589 -0.000131138 7 6 0.000149049 -0.000101752 0.001142872 8 6 0.000149042 0.000102612 0.001142857 9 1 0.000021037 -0.000002797 -0.000012129 10 1 0.000029969 -0.000003933 -0.000150957 11 1 0.000029968 0.000003825 -0.000150946 12 1 0.000021034 0.000002790 -0.000012113 13 1 0.000024339 -0.000071784 0.000133633 14 1 0.000024329 0.000071890 0.000133592 15 16 -0.000598003 0.000000022 0.000173702 16 8 -0.002303298 -0.000000233 -0.000101020 17 8 0.000842959 -0.000000495 -0.001609046 18 1 0.000021767 -0.000044496 0.000145153 19 1 0.000021759 0.000044599 0.000145112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303298 RMS 0.000519974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030441 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.43411 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714291 -0.711369 -0.286799 2 6 0 0.714219 0.711233 -0.287311 3 6 0 1.905972 1.411425 -0.131460 4 6 0 3.101634 0.697643 0.045150 5 6 0 3.101705 -0.697298 0.045649 6 6 0 1.906115 -1.411328 -0.130447 7 6 0 -0.641794 -1.330405 -0.365116 8 6 0 -0.641928 1.330075 -0.366081 9 1 0 1.912454 2.499673 -0.128867 10 1 0 4.034169 1.242210 0.189327 11 1 0 4.034296 -1.241666 0.190215 12 1 0 1.912708 -2.499573 -0.127074 13 1 0 -0.871946 -1.699725 -1.383979 14 1 0 -0.872115 1.698632 -1.385212 15 16 0 -1.714265 -0.000033 0.146417 16 8 0 -1.817073 0.000485 1.587941 17 8 0 -2.926257 -0.000381 -0.640917 18 1 0 -0.731284 2.228979 0.274261 19 1 0 -0.731057 -2.228852 0.275879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439363 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430609 1.394941 0.000000 6 C 1.390983 2.439363 2.822754 2.430609 1.403668 7 C 1.492751 2.452164 3.750112 4.277212 3.818813 8 C 2.452164 1.492751 2.559972 3.818814 4.277213 9 H 3.430937 2.158562 1.088270 2.166044 3.415465 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911007 3.415465 2.166044 13 H 2.167210 3.087283 4.354869 4.855833 4.340345 14 H 3.087280 2.167209 3.061396 4.340345 4.855830 15 S 2.567402 2.567402 3.895580 4.867225 4.867226 16 O 3.229425 3.229423 4.336837 5.201914 5.201917 17 O 3.726190 3.726190 5.059958 6.106832 6.106831 18 H 3.324172 2.169883 2.790720 4.133853 4.827749 19 H 2.169883 3.324170 4.513476 4.827746 4.133852 6 7 8 9 10 6 C 0.000000 7 C 2.559972 0.000000 8 C 3.750112 2.660480 0.000000 9 H 3.911007 4.609717 2.819414 0.000000 10 H 3.416450 5.365667 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365668 4.312963 2.483876 12 H 1.088270 2.819415 4.609718 4.999247 4.312963 13 H 3.061394 1.107903 3.204483 5.192604 5.932979 14 H 4.354865 3.204482 1.107903 3.158147 5.172922 15 S 3.895582 1.783745 1.783745 4.413321 5.881284 16 O 4.336843 2.639504 2.639503 4.806531 6.142885 17 O 5.059958 2.657781 2.657782 5.470429 7.119050 18 H 4.513479 3.617461 1.107271 2.687962 4.867286 19 H 2.790721 1.107271 3.617460 5.432396 5.896028 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172921 3.158142 0.000000 14 H 5.932975 5.192598 3.398357 0.000000 15 S 5.881285 4.413324 2.437327 2.437327 0.000000 16 O 6.142890 4.806541 3.551942 3.551941 1.445186 17 O 7.119049 5.470427 2.767690 2.767692 1.445275 18 H 5.896032 5.432400 4.266645 1.747842 2.439485 19 H 4.867285 2.687965 1.747842 4.266644 2.439485 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 2.805508 3.259678 0.000000 19 H 2.805510 3.259678 4.457831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003814 0.6979517 0.6214466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2210985316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975641974911E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137165 -0.000001916 0.000651330 2 6 0.000137172 0.000002412 0.000651311 3 6 0.000241168 -0.000031907 -0.000128517 4 6 0.000354591 0.000011003 -0.000999086 5 6 0.000354576 -0.000011684 -0.000999010 6 6 0.000241148 0.000031843 -0.000128442 7 6 0.000142629 -0.000097404 0.001106850 8 6 0.000142622 0.000098235 0.001106830 9 1 0.000019707 -0.000002737 -0.000011852 10 1 0.000026807 -0.000003898 -0.000144892 11 1 0.000026806 0.000003795 -0.000144883 12 1 0.000019705 0.000002731 -0.000011839 13 1 0.000023215 -0.000069078 0.000131055 14 1 0.000023206 0.000069181 0.000131014 15 16 -0.000561822 0.000000024 0.000168282 16 8 -0.002211631 -0.000000224 -0.000119941 17 8 0.000840679 -0.000000476 -0.001538242 18 1 0.000021133 -0.000044702 0.000140037 19 1 0.000021126 0.000044801 0.000139997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211631 RMS 0.000500027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381894 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.67846 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715506 -0.711283 -0.280202 2 6 0 0.715434 0.711152 -0.280715 3 6 0 1.908340 1.411301 -0.132791 4 6 0 3.105290 0.697656 0.035011 5 6 0 3.105361 -0.697317 0.035510 6 6 0 1.908483 -1.411204 -0.131777 7 6 0 -0.640257 -1.331331 -0.353816 8 6 0 -0.640391 1.331010 -0.354781 9 1 0 1.914787 2.499558 -0.130322 10 1 0 4.038891 1.242236 0.172049 11 1 0 4.039017 -1.241704 0.172938 12 1 0 1.915040 -2.499458 -0.128527 13 1 0 -0.869513 -1.708878 -1.369987 14 1 0 -0.869683 1.707795 -1.371226 15 16 0 -1.716234 -0.000033 0.146999 16 8 0 -1.833957 0.000484 1.587400 17 8 0 -2.920113 -0.000385 -0.652874 18 1 0 -0.728800 2.225232 0.292423 19 1 0 -0.728574 -2.225092 0.294037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822506 2.430526 1.403615 7 C 1.492639 2.452545 3.750497 4.277510 3.818796 8 C 2.452545 1.492639 2.559640 3.818796 4.277511 9 H 3.430778 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395940 2.158879 1.089476 2.156847 11 H 3.395940 3.881450 3.416386 2.156846 1.089476 12 H 2.158578 3.430778 3.910767 3.415403 2.165983 13 H 2.166820 3.091135 4.356907 4.854326 4.335700 14 H 3.091132 2.166820 3.055985 4.335700 4.854323 15 S 2.569385 2.569384 3.899703 4.873029 4.873029 16 O 3.239492 3.239490 4.353647 5.224186 5.224188 17 O 3.723168 3.723169 5.057400 6.104582 6.104582 18 H 3.322204 2.169501 2.792453 4.135214 4.827845 19 H 2.169501 3.322202 4.512078 4.827842 4.135213 6 7 8 9 10 6 C 0.000000 7 C 2.559640 0.000000 8 C 3.750497 2.662341 0.000000 9 H 3.910767 4.610196 2.818656 0.000000 10 H 3.416386 5.366023 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366023 4.312929 2.483939 12 H 1.088279 2.818656 4.610196 4.999016 4.312929 13 H 3.055983 1.108018 3.213107 5.196155 5.931220 14 H 4.356903 3.213106 1.108018 3.149604 5.166483 15 S 3.899705 1.783507 1.783507 4.416919 5.887727 16 O 4.353652 2.639501 2.639500 4.821723 6.167293 17 O 5.057399 2.656802 2.656802 5.468000 7.117045 18 H 4.512081 3.615882 1.107394 2.691193 4.869461 19 H 2.792454 1.107394 3.615881 5.430446 5.896267 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166482 3.149600 0.000000 14 H 5.931217 5.196150 3.416674 0.000000 15 S 5.887728 4.416922 2.436870 2.436870 0.000000 16 O 6.167297 4.821731 3.549395 3.549394 1.445203 17 O 7.117045 5.467999 2.763722 2.763724 1.445379 18 H 5.896270 5.430450 4.273245 1.747946 2.438848 19 H 4.869460 2.691196 1.747946 4.273244 2.438848 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 2.801399 3.263251 0.000000 19 H 2.801400 3.263250 4.450324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021403 0.6966792 0.6202123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1488570428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978181416965E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131465 -0.000002396 0.000623375 2 6 0.000131470 0.000002870 0.000623358 3 6 0.000225885 -0.000031175 -0.000125664 4 6 0.000327454 0.000010919 -0.000959701 5 6 0.000327442 -0.000011576 -0.000959637 6 6 0.000225869 0.000031111 -0.000125600 7 6 0.000136319 -0.000093080 0.001070973 8 6 0.000136313 0.000093882 0.001070950 9 1 0.000018428 -0.000002678 -0.000011563 10 1 0.000023809 -0.000003864 -0.000138961 11 1 0.000023808 0.000003765 -0.000138954 12 1 0.000018426 0.000002672 -0.000011552 13 1 0.000022140 -0.000066349 0.000128441 14 1 0.000022132 0.000066449 0.000128402 15 16 -0.000527209 0.000000025 0.000162806 16 8 -0.002121496 -0.000000215 -0.000137538 17 8 0.000836765 -0.000000455 -0.001468906 18 1 0.000020494 -0.000044863 0.000134904 19 1 0.000020487 0.000044959 0.000134866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121496 RMS 0.000480483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757648 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.92281 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716711 -0.711198 -0.273636 2 6 0 0.716640 0.711072 -0.274148 3 6 0 1.910643 1.411179 -0.134142 4 6 0 3.108809 0.697669 0.024882 5 6 0 3.108879 -0.697338 0.025383 6 6 0 1.910786 -1.411083 -0.133128 7 6 0 -0.638725 -1.332247 -0.342446 8 6 0 -0.638859 1.331934 -0.343411 9 1 0 1.917053 2.499444 -0.131797 10 1 0 4.043416 1.242260 0.154813 11 1 0 4.043542 -1.241741 0.155703 12 1 0 1.917306 -2.499345 -0.130000 13 1 0 -0.867126 -1.718086 -1.355815 14 1 0 -0.867297 1.717015 -1.357060 15 16 0 -1.718145 -0.000033 0.147584 16 8 0 -1.850803 0.000482 1.586705 17 8 0 -2.913761 -0.000389 -0.664767 18 1 0 -0.726301 2.221358 0.310706 19 1 0 -0.726076 -2.221205 0.312316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422271 0.000000 3 C 2.439142 1.391184 0.000000 4 C 2.792158 2.410824 1.403562 0.000000 5 C 2.410824 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439142 2.822262 2.430445 1.403562 7 C 1.492529 2.452923 3.750873 4.277791 3.818762 8 C 2.452923 1.492529 2.559303 3.818762 4.277791 9 H 3.430621 2.158594 1.088287 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416322 2.156885 1.089474 12 H 2.158594 3.430621 3.910532 3.415343 2.165923 13 H 2.166443 3.095016 4.358988 4.852860 4.331079 14 H 3.095014 2.166442 3.050576 4.331079 4.852857 15 S 2.571324 2.571324 3.903715 4.878660 4.878661 16 O 3.249537 3.249535 4.370338 5.246247 5.246249 17 O 3.720022 3.720022 5.054597 6.101987 6.101986 18 H 3.320185 2.169123 2.794236 4.136592 4.827919 19 H 2.169123 3.320183 4.510634 4.827917 4.136591 6 7 8 9 10 6 C 0.000000 7 C 2.559303 0.000000 8 C 3.750873 2.664180 0.000000 9 H 3.910532 4.610664 2.817898 0.000000 10 H 3.416322 5.366358 4.709562 2.486780 0.000000 11 H 2.158877 4.709562 5.366358 4.312896 2.484001 12 H 1.088287 2.817898 4.610664 4.998790 4.312896 13 H 3.050574 1.108131 3.221752 5.199753 5.929508 14 H 4.358985 3.221751 1.108131 3.141030 5.160063 15 S 3.903716 1.783275 1.783275 4.420419 5.893974 16 O 4.370343 2.639494 2.639493 4.836817 6.191458 17 O 5.054597 2.655847 2.655848 5.465344 7.114646 18 H 4.510637 3.614192 1.107516 2.694524 4.871667 19 H 2.794236 1.107516 3.614191 5.428433 5.896478 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160063 3.141027 0.000000 14 H 5.929505 5.199748 3.435101 0.000000 15 S 5.893975 4.420421 2.436421 2.436421 0.000000 16 O 6.191461 4.836824 3.546762 3.546762 1.445223 17 O 7.114646 5.465342 2.759845 2.759847 1.445479 18 H 5.896481 5.428437 4.279760 1.748051 2.438225 19 H 4.871666 2.694527 1.748051 4.279758 2.438225 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 2.797315 3.266908 0.000000 19 H 2.797316 3.266907 4.442563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038242 0.6954455 0.6190158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0787243706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980622422684E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125843 -0.000002880 0.000596164 2 6 0.000125847 0.000003332 0.000596146 3 6 0.000211177 -0.000030456 -0.000122680 4 6 0.000301632 0.000010824 -0.000921089 5 6 0.000301622 -0.000011456 -0.000921033 6 6 0.000211164 0.000030393 -0.000122629 7 6 0.000130121 -0.000088789 0.001035264 8 6 0.000130115 0.000089562 0.001035237 9 1 0.000017200 -0.000002621 -0.000011263 10 1 0.000020970 -0.000003830 -0.000133162 11 1 0.000020969 0.000003735 -0.000133156 12 1 0.000017198 0.000002615 -0.000011254 13 1 0.000021114 -0.000063600 0.000125794 14 1 0.000021106 0.000063697 0.000125756 15 16 -0.000494126 0.000000027 0.000157291 16 8 -0.002032926 -0.000000208 -0.000153822 17 8 0.000831277 -0.000000436 -0.001401051 18 1 0.000019852 -0.000044977 0.000129762 19 1 0.000019845 0.000045070 0.000129724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032926 RMS 0.000461338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159732 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.16716 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717907 -0.711114 -0.267099 2 6 0 0.717835 0.710993 -0.267612 3 6 0 1.912880 1.411059 -0.135515 4 6 0 3.112190 0.697683 0.014765 5 6 0 3.112261 -0.697358 0.015266 6 6 0 1.913023 -1.410964 -0.134500 7 6 0 -0.637198 -1.333151 -0.331009 8 6 0 -0.637333 1.332846 -0.331974 9 1 0 1.919252 2.499332 -0.133292 10 1 0 4.047745 1.242284 0.137619 11 1 0 4.047871 -1.241777 0.138510 12 1 0 1.919505 -2.499235 -0.131494 13 1 0 -0.864783 -1.727345 -1.341462 14 1 0 -0.864956 1.726285 -1.342713 15 16 0 -1.719997 -0.000033 0.148170 16 8 0 -1.867610 0.000481 1.585857 17 8 0 -2.907202 -0.000392 -0.676592 18 1 0 -0.723788 2.217356 0.329105 19 1 0 -0.723563 -2.217189 0.330711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792266 2.410985 1.403508 0.000000 5 C 2.410985 2.792266 2.430365 1.395041 0.000000 6 C 1.391285 2.439036 2.822023 2.430365 1.403508 7 C 1.492422 2.453295 3.751240 4.278055 3.818714 8 C 2.453295 1.492422 2.558964 3.818715 4.278055 9 H 3.430467 2.158611 1.088294 2.165864 3.415285 10 H 3.881674 3.396290 2.158874 1.089472 2.156923 11 H 3.396290 3.881674 3.416258 2.156922 1.089472 12 H 2.158611 3.430467 3.910301 3.415285 2.165864 13 H 2.166077 3.098924 4.361112 4.851436 4.326484 14 H 3.098922 2.166076 3.045171 4.326484 4.851434 15 S 2.573220 2.573219 3.907615 4.884121 4.884121 16 O 3.259557 3.259555 4.386907 5.268095 5.268097 17 O 3.716749 3.716750 5.051549 6.099046 6.099046 18 H 3.318114 2.168750 2.796069 4.137988 4.827973 19 H 2.168749 3.318113 4.509144 4.827971 4.137987 6 7 8 9 10 6 C 0.000000 7 C 2.558964 0.000000 8 C 3.751240 2.665997 0.000000 9 H 3.910301 4.611123 2.817142 0.000000 10 H 3.416258 5.366672 4.709424 2.486775 0.000000 11 H 2.158874 4.709424 5.366673 4.312864 2.484061 12 H 1.088294 2.817142 4.611123 4.998567 4.312864 13 H 3.045170 1.108242 3.230414 5.203396 5.927843 14 H 4.361109 3.230413 1.108242 3.132429 5.153666 15 S 3.907616 1.783050 1.783050 4.423819 5.900027 16 O 4.386911 2.639481 2.639480 4.851809 6.215376 17 O 5.051549 2.654918 2.654919 5.462459 7.111855 18 H 4.509146 3.612388 1.107636 2.697958 4.873906 19 H 2.796069 1.107636 3.612387 5.426356 5.896662 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153666 3.132426 0.000000 14 H 5.927840 5.203392 3.453631 0.000000 15 S 5.900028 4.423821 2.435981 2.435981 0.000000 16 O 6.215379 4.851815 3.544043 3.544043 1.445245 17 O 7.111855 5.462458 2.756065 2.756066 1.445576 18 H 5.896665 5.426359 4.286180 1.748157 2.437619 19 H 4.873906 2.697960 1.748157 4.286179 2.437619 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 2.793258 3.270647 0.000000 19 H 2.793259 3.270647 4.434546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054350 0.6942506 0.6178571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0107024329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982966885213E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120304 -0.000003357 0.000569681 2 6 0.000120308 0.000003789 0.000569668 3 6 0.000197045 -0.000029753 -0.000119581 4 6 0.000277085 0.000010727 -0.000883246 5 6 0.000277078 -0.000011335 -0.000883196 6 6 0.000197034 0.000029690 -0.000119540 7 6 0.000124040 -0.000084539 0.000999741 8 6 0.000124033 0.000085284 0.000999712 9 1 0.000016021 -0.000002565 -0.000010953 10 1 0.000018285 -0.000003797 -0.000127494 11 1 0.000018284 0.000003706 -0.000127490 12 1 0.000016019 0.000002559 -0.000010946 13 1 0.000020134 -0.000060834 0.000123115 14 1 0.000020128 0.000060928 0.000123077 15 16 -0.000462534 0.000000027 0.000151751 16 8 -0.001945945 -0.000000201 -0.000168805 17 8 0.000824273 -0.000000416 -0.001334688 18 1 0.000019207 -0.000045043 0.000124615 19 1 0.000019201 0.000045132 0.000124578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945945 RMS 0.000442588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587355 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.41151 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719091 -0.711032 -0.260592 2 6 0 0.719019 0.710916 -0.261105 3 6 0 1.915050 1.410942 -0.136908 4 6 0 3.115434 0.697696 0.004660 5 6 0 3.115505 -0.697379 0.005161 6 6 0 1.915193 -1.410847 -0.135892 7 6 0 -0.635677 -1.334042 -0.319505 8 6 0 -0.635811 1.333746 -0.320471 9 1 0 1.921382 2.499223 -0.134806 10 1 0 4.051880 1.242308 0.120467 11 1 0 4.052006 -1.241812 0.121360 12 1 0 1.921635 -2.499126 -0.133007 13 1 0 -0.862485 -1.736652 -1.326929 14 1 0 -0.862659 1.735603 -1.328187 15 16 0 -1.721790 -0.000033 0.148758 16 8 0 -1.884373 0.000479 1.584854 17 8 0 -2.900438 -0.000396 -0.688347 18 1 0 -0.721261 2.213223 0.347615 19 1 0 -0.721037 -2.213043 0.349218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821789 2.430286 1.403454 7 C 1.492316 2.453663 3.751598 4.278303 3.818653 8 C 2.453663 1.492316 2.558623 3.818654 4.278303 9 H 3.430315 2.158627 1.088302 2.165805 3.415228 10 H 3.881781 3.396460 2.158871 1.089469 2.156960 11 H 3.396460 3.881781 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910075 3.415228 2.165805 13 H 2.165722 3.102857 4.363278 4.850054 4.321916 14 H 3.102856 2.165722 3.039773 4.321916 4.850052 15 S 2.575070 2.575069 3.911401 4.889410 4.889410 16 O 3.269548 3.269546 4.403349 5.289726 5.289727 17 O 3.713350 3.713350 5.048256 6.095762 6.095761 18 H 3.315991 2.168380 2.797955 4.139405 4.828007 19 H 2.168380 3.315990 4.507609 4.828005 4.139404 6 7 8 9 10 6 C 0.000000 7 C 2.558623 0.000000 8 C 3.751598 2.667788 0.000000 9 H 3.910075 4.611571 2.816389 0.000000 10 H 3.416194 5.366968 4.709272 2.486770 0.000000 11 H 2.158871 4.709272 5.366968 4.312832 2.484119 12 H 1.088302 2.816389 4.611571 4.998350 4.312832 13 H 3.039772 1.108350 3.239087 5.207083 5.926225 14 H 4.363276 3.239086 1.108350 3.123805 5.147294 15 S 3.911402 1.782832 1.782832 4.427120 5.905885 16 O 4.403352 2.639464 2.639464 4.866695 6.239044 17 O 5.048255 2.654015 2.654016 5.459345 7.108672 18 H 4.507611 3.610466 1.107754 2.701497 4.876182 19 H 2.797956 1.107754 3.610465 5.424215 5.896822 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147294 3.123803 0.000000 14 H 5.926223 5.207080 3.472255 0.000000 15 S 5.905886 4.427121 2.435549 2.435549 0.000000 16 O 6.239046 4.866700 3.541237 3.541237 1.445270 17 O 7.108672 5.459344 2.752385 2.752386 1.445668 18 H 5.896824 5.424217 4.292500 1.748263 2.437028 19 H 4.876182 2.701499 1.748263 4.292499 2.437028 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.789234 3.274468 0.000000 19 H 2.789234 3.274468 4.426266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069743 0.6930943 0.6167360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9447953968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985216679226E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114858 -0.000003823 0.000543925 2 6 0.000114861 0.000004233 0.000543913 3 6 0.000183477 -0.000029066 -0.000116379 4 6 0.000253782 0.000010620 -0.000846172 5 6 0.000253776 -0.000011203 -0.000846129 6 6 0.000183467 0.000029003 -0.000116348 7 6 0.000118099 -0.000080383 0.000964422 8 6 0.000118093 0.000081100 0.000964390 9 1 0.000014895 -0.000002508 -0.000010633 10 1 0.000015749 -0.000003765 -0.000121954 11 1 0.000015749 0.000003678 -0.000121951 12 1 0.000014893 0.000002502 -0.000010627 13 1 0.000019199 -0.000058045 0.000120377 14 1 0.000019192 0.000058137 0.000120340 15 16 -0.000432402 0.000000027 0.000146187 16 8 -0.001860592 -0.000000195 -0.000182442 17 8 0.000815792 -0.000000397 -0.001269843 18 1 0.000018559 -0.000045059 0.000119480 19 1 0.000018553 0.000045145 0.000119444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860592 RMS 0.000424232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039914 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.65586 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720263 -0.710951 -0.254114 2 6 0 0.720191 0.710839 -0.254627 3 6 0 1.917153 1.410827 -0.138320 4 6 0 3.118542 0.697710 -0.005434 5 6 0 3.118613 -0.697399 -0.004932 6 6 0 1.917296 -1.410733 -0.137304 7 6 0 -0.634161 -1.334920 -0.307937 8 6 0 -0.634296 1.334632 -0.308903 9 1 0 1.923444 2.499116 -0.136338 10 1 0 4.055822 1.242330 0.103358 11 1 0 4.055948 -1.241846 0.104251 12 1 0 1.923697 -2.499020 -0.134538 13 1 0 -0.860231 -1.746000 -1.312218 14 1 0 -0.860406 1.744963 -1.313481 15 16 0 -1.723523 -0.000033 0.149346 16 8 0 -1.901089 0.000478 1.583695 17 8 0 -2.893468 -0.000400 -0.700030 18 1 0 -0.718722 2.208958 0.366230 19 1 0 -0.718498 -2.208765 0.367829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821560 2.430209 1.403399 7 C 1.492213 2.454026 3.751946 4.278537 3.818581 8 C 2.454026 1.492213 2.558280 3.818581 4.278537 9 H 3.430167 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881887 3.416131 2.156997 1.089468 12 H 2.158644 3.430167 3.909854 3.415173 2.165747 13 H 2.165380 3.106814 4.365485 4.848715 4.317378 14 H 3.106813 2.165380 3.034384 4.317378 4.848714 15 S 2.576873 2.576873 3.915074 4.894527 4.894528 16 O 3.279506 3.279504 4.419660 5.311135 5.311137 17 O 3.709822 3.709822 5.044716 6.092134 6.092133 18 H 3.313815 2.168016 2.799897 4.140845 4.828024 19 H 2.168016 3.313814 4.506028 4.828022 4.140845 6 7 8 9 10 6 C 0.000000 7 C 2.558280 0.000000 8 C 3.751946 2.669552 0.000000 9 H 3.909854 4.612008 2.815641 0.000000 10 H 3.416131 5.367245 4.709107 2.486766 0.000000 11 H 2.158866 4.709107 5.367245 4.312801 2.484175 12 H 1.088309 2.815641 4.612008 4.998137 4.312801 13 H 3.034383 1.108456 3.247766 5.210811 5.924656 14 H 4.365483 3.247766 1.108456 3.115162 5.140950 15 S 3.915074 1.782621 1.782621 4.430319 5.911549 16 O 4.419662 2.639443 2.639443 4.881471 6.262458 17 O 5.044716 2.653139 2.653140 5.456003 7.105100 18 H 4.506029 3.608424 1.107871 2.705144 4.878498 19 H 2.799897 1.107871 3.608423 5.422009 5.896959 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140950 3.115160 0.000000 14 H 5.924654 5.210808 3.490963 0.000000 15 S 5.911549 4.430320 2.435127 2.435127 0.000000 16 O 6.262460 4.881475 3.538344 3.538344 1.445298 17 O 7.105100 5.456002 2.748809 2.748810 1.445757 18 H 5.896961 5.422011 4.298710 1.748370 2.436453 19 H 4.878498 2.705146 1.748370 4.298710 2.436454 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.785246 3.278368 0.000000 19 H 2.785247 3.278368 4.417723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084439 0.6919765 0.6156522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8809996394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987373657226E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109518 -0.000004304 0.000518867 2 6 0.000109521 0.000004695 0.000518856 3 6 0.000170473 -0.000028397 -0.000113075 4 6 0.000231688 0.000010511 -0.000809853 5 6 0.000231683 -0.000011071 -0.000809816 6 6 0.000170466 0.000028334 -0.000113052 7 6 0.000112246 -0.000076235 0.000929323 8 6 0.000112240 0.000076925 0.000929290 9 1 0.000013815 -0.000002455 -0.000010307 10 1 0.000013357 -0.000003733 -0.000116543 11 1 0.000013357 0.000003649 -0.000116541 12 1 0.000013814 0.000002449 -0.000010302 13 1 0.000018307 -0.000055259 0.000117633 14 1 0.000018301 0.000055348 0.000117597 15 16 -0.000403683 0.000000027 0.000140648 16 8 -0.001776850 -0.000000189 -0.000194876 17 8 0.000805929 -0.000000377 -0.001206486 18 1 0.000017911 -0.000045025 0.000114337 19 1 0.000017906 0.000045107 0.000114302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776850 RMS 0.000406259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533454 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.90021 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721422 -0.710871 -0.247664 2 6 0 0.721351 0.710764 -0.248177 3 6 0 1.919188 1.410715 -0.139751 4 6 0 3.121514 0.697724 -0.015514 5 6 0 3.121584 -0.697420 -0.015012 6 6 0 1.919331 -1.410622 -0.138734 7 6 0 -0.632652 -1.335782 -0.296305 8 6 0 -0.632787 1.335503 -0.297272 9 1 0 1.925436 2.499012 -0.137888 10 1 0 4.059572 1.242351 0.086291 11 1 0 4.059697 -1.241879 0.087185 12 1 0 1.925689 -2.498917 -0.136087 13 1 0 -0.858019 -1.755387 -1.297328 14 1 0 -0.858195 1.754360 -1.298598 15 16 0 -1.725197 -0.000033 0.149935 16 8 0 -1.917755 0.000476 1.582379 17 8 0 -2.886295 -0.000403 -0.711638 18 1 0 -0.716171 2.204559 0.384946 19 1 0 -0.715948 -2.204352 0.386542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792574 2.411449 1.403345 0.000000 5 C 2.411449 2.792574 2.430134 1.395145 0.000000 6 C 1.391583 2.438732 2.821337 2.430134 1.403345 7 C 1.492112 2.454382 3.752285 4.278756 3.818498 8 C 2.454382 1.492112 2.557938 3.818498 4.278756 9 H 3.430022 2.158660 1.088317 2.165690 3.415120 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416069 2.157034 1.089466 12 H 2.158660 3.430022 3.909638 3.415120 2.165690 13 H 2.165050 3.110792 4.367730 4.847420 4.312872 14 H 3.110791 2.165050 3.029006 4.312872 4.847419 15 S 2.578628 2.578628 3.918632 4.899474 4.899474 16 O 3.289427 3.289426 4.435836 5.332321 5.332322 17 O 3.706165 3.706165 5.040930 6.088163 6.088163 18 H 3.311587 2.167657 2.801895 4.142312 4.828025 19 H 2.167657 3.311586 4.504402 4.828023 4.142311 6 7 8 9 10 6 C 0.000000 7 C 2.557938 0.000000 8 C 3.752285 2.671286 0.000000 9 H 3.909639 4.612435 2.814900 0.000000 10 H 3.416069 5.367505 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367506 4.312771 2.484230 12 H 1.088317 2.814900 4.612435 4.997929 4.312771 13 H 3.029006 1.108559 3.256446 5.214579 5.923135 14 H 4.367728 3.256446 1.108559 3.106503 5.134637 15 S 3.918632 1.782417 1.782417 4.433418 5.917020 16 O 4.435838 2.639418 2.639418 4.896133 6.285616 17 O 5.040930 2.652290 2.652290 5.452433 7.101140 18 H 4.504403 3.606258 1.107986 2.708902 4.880857 19 H 2.801896 1.107986 3.606258 5.419739 5.897076 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134637 3.106501 0.000000 14 H 5.923133 5.214577 3.509747 0.000000 15 S 5.917020 4.433419 2.434715 2.434715 0.000000 16 O 6.285618 4.896136 3.535364 3.535364 1.445328 17 O 7.101140 5.452432 2.745341 2.745342 1.445841 18 H 5.897077 5.419741 4.304804 1.748476 2.435896 19 H 4.880857 2.708903 1.748476 4.304803 2.435896 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781300 3.282346 0.000000 19 H 2.781301 3.282346 4.408912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098453 0.6908971 0.6146057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8193187699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989439639496E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104282 -0.000004771 0.000494497 2 6 0.000104284 0.000005143 0.000494487 3 6 0.000158022 -0.000027744 -0.000109682 4 6 0.000210766 0.000010399 -0.000774289 5 6 0.000210762 -0.000010935 -0.000774258 6 6 0.000158016 0.000027683 -0.000109666 7 6 0.000106524 -0.000072159 0.000894460 8 6 0.000106518 0.000072822 0.000894426 9 1 0.000012783 -0.000002403 -0.000009974 10 1 0.000011104 -0.000003702 -0.000111259 11 1 0.000011104 0.000003622 -0.000111257 12 1 0.000012783 0.000002397 -0.000009971 13 1 0.000017459 -0.000052467 0.000114860 14 1 0.000017453 0.000052553 0.000114826 15 16 -0.000376339 0.000000028 0.000135126 16 8 -0.001694751 -0.000000184 -0.000206061 17 8 0.000794709 -0.000000359 -0.001144635 18 1 0.000017263 -0.000044940 0.000109202 19 1 0.000017257 0.000045018 0.000109168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694751 RMS 0.000388667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063949 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.14456 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722568 -0.710793 -0.241242 2 6 0 0.722497 0.710691 -0.241755 3 6 0 1.921155 1.410605 -0.141200 4 6 0 3.124349 0.697738 -0.025582 5 6 0 3.124419 -0.697441 -0.025079 6 6 0 1.921297 -1.410513 -0.140183 7 6 0 -0.631150 -1.336628 -0.284612 8 6 0 -0.631285 1.336358 -0.285579 9 1 0 1.927359 2.498910 -0.139454 10 1 0 4.063130 1.242371 0.069266 11 1 0 4.063256 -1.241911 0.070160 12 1 0 1.927612 -2.498816 -0.137653 13 1 0 -0.855850 -1.764806 -1.282260 14 1 0 -0.856027 1.763791 -1.283536 15 16 0 -1.726813 -0.000033 0.150525 16 8 0 -1.934369 0.000475 1.580904 17 8 0 -2.878918 -0.000407 -0.723170 18 1 0 -0.713611 2.200025 0.403757 19 1 0 -0.713388 -2.199804 0.405349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821119 2.430060 1.403290 7 C 1.492014 2.454733 3.752615 4.278962 3.818405 8 C 2.454733 1.492014 2.557598 3.818405 4.278962 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396947 2.158855 1.089464 2.157070 11 H 3.396947 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909428 3.415069 2.165634 13 H 2.164732 3.114789 4.370012 4.846168 4.308400 14 H 3.114788 2.164732 3.023642 4.308400 4.846167 15 S 2.580335 2.580335 3.922075 4.904250 4.904250 16 O 3.299308 3.299307 4.451873 5.353279 5.353280 17 O 3.702378 3.702379 5.036898 6.083851 6.083851 18 H 3.309305 2.167304 2.803953 4.143807 4.828011 19 H 2.167304 3.309304 4.502731 4.828010 4.143806 6 7 8 9 10 6 C 0.000000 7 C 2.557598 0.000000 8 C 3.752615 2.672987 0.000000 9 H 3.909428 4.612851 2.814167 0.000000 10 H 3.416008 5.367749 4.708745 2.486759 0.000000 11 H 2.158855 4.708745 5.367749 4.312741 2.484282 12 H 1.088324 2.814167 4.612851 4.997726 4.312741 13 H 3.023641 1.108660 3.265122 5.218384 5.921663 14 H 4.370011 3.265121 1.108660 3.097832 5.128358 15 S 3.922075 1.782220 1.782220 4.436414 5.922297 16 O 4.451875 2.639389 2.639389 4.910678 6.308514 17 O 5.036898 2.651467 2.651468 5.448634 7.096794 18 H 4.502733 3.603966 1.108099 2.712772 4.883261 19 H 2.803953 1.108099 3.603966 5.417405 5.897173 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128358 3.097830 0.000000 14 H 5.921662 5.218382 3.528597 0.000000 15 S 5.922298 4.436415 2.434312 2.434312 0.000000 16 O 6.308515 4.910680 3.532298 3.532298 1.445360 17 O 7.096793 5.448633 2.741987 2.741987 1.445921 18 H 5.897174 5.417406 4.310774 1.748583 2.435356 19 H 4.883261 2.712773 1.748583 4.310773 2.435356 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777400 3.286399 0.000000 19 H 2.777400 3.286399 4.399830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111803 0.6898560 0.6135964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7597534280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991416435747E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099161 -0.000005234 0.000470803 2 6 0.000099163 0.000005588 0.000470794 3 6 0.000146117 -0.000027110 -0.000106209 4 6 0.000190985 0.000010280 -0.000739471 5 6 0.000190983 -0.000010794 -0.000739445 6 6 0.000146112 0.000027049 -0.000106198 7 6 0.000100926 -0.000068157 0.000859842 8 6 0.000100920 0.000068792 0.000859808 9 1 0.000011799 -0.000002353 -0.000009636 10 1 0.000008985 -0.000003671 -0.000106098 11 1 0.000008985 0.000003595 -0.000106097 12 1 0.000011798 0.000002347 -0.000009633 13 1 0.000016651 -0.000049672 0.000112057 14 1 0.000016646 0.000049756 0.000112025 15 16 -0.000350350 0.000000028 0.000129642 16 8 -0.001614298 -0.000000179 -0.000216028 17 8 0.000782195 -0.000000340 -0.001084285 18 1 0.000016614 -0.000044802 0.000104081 19 1 0.000016609 0.000044878 0.000104047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614298 RMS 0.000371449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010635030 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.38890 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723700 -0.710716 -0.234847 2 6 0 0.723629 0.710619 -0.235360 3 6 0 1.923052 1.410499 -0.142666 4 6 0 3.127048 0.697752 -0.035636 5 6 0 3.127119 -0.697462 -0.035134 6 6 0 1.923194 -1.410408 -0.141649 7 6 0 -0.629655 -1.337457 -0.272859 8 6 0 -0.629789 1.337196 -0.273826 9 1 0 1.929212 2.498811 -0.141036 10 1 0 4.066498 1.242390 0.052282 11 1 0 4.066624 -1.241942 0.053177 12 1 0 1.929464 -2.498718 -0.139234 13 1 0 -0.853721 -1.774253 -1.267016 14 1 0 -0.853900 1.773250 -1.268299 15 16 0 -1.728369 -0.000033 0.151114 16 8 0 -1.950926 0.000473 1.579272 17 8 0 -2.871339 -0.000411 -0.734622 18 1 0 -0.711041 2.195355 0.422657 19 1 0 -0.710819 -2.195120 0.424245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438544 2.820907 2.429988 1.403236 7 C 1.491918 2.455076 3.752935 4.279155 3.818305 8 C 2.455076 1.491918 2.557259 3.818305 4.279155 9 H 3.429741 2.158693 1.088331 2.165579 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157106 11 H 3.397101 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429741 3.909223 3.415020 2.165579 13 H 2.164427 3.118804 4.372331 4.844960 4.303963 14 H 3.118803 2.164426 3.018294 4.303963 4.844959 15 S 2.581991 2.581991 3.925401 4.908854 4.908855 16 O 3.309145 3.309144 4.467767 5.374006 5.374007 17 O 3.698461 3.698461 5.032619 6.079199 6.079199 18 H 3.306969 2.166957 2.806071 4.145332 4.827984 19 H 2.166957 3.306968 4.501017 4.827984 4.145332 6 7 8 9 10 6 C 0.000000 7 C 2.557259 0.000000 8 C 3.752935 2.674653 0.000000 9 H 3.909223 4.613255 2.813444 0.000000 10 H 3.415948 5.367978 4.708551 2.486757 0.000000 11 H 2.158849 4.708551 5.367978 4.312712 2.484333 12 H 1.088331 2.813444 4.613255 4.997529 4.312712 13 H 3.018293 1.108758 3.273788 5.222224 5.920241 14 H 4.372330 3.273787 1.108758 3.089153 5.122115 15 S 3.925402 1.782030 1.782030 4.439309 5.927383 16 O 4.467769 2.639357 2.639356 4.925101 6.331149 17 O 5.032619 2.650672 2.650673 5.444606 7.092063 18 H 4.501018 3.601545 1.108209 2.716757 4.885714 19 H 2.806071 1.108209 3.601544 5.415006 5.897253 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122115 3.089152 0.000000 14 H 5.920240 5.222223 3.547504 0.000000 15 S 5.927383 4.439309 2.433919 2.433919 0.000000 16 O 6.331150 4.925103 3.529145 3.529144 1.445394 17 O 7.092063 5.444606 2.738748 2.738748 1.445998 18 H 5.897254 5.415007 4.316612 1.748689 2.434834 19 H 4.885714 2.716758 1.748689 4.316612 2.434834 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 2.773549 3.290526 0.000000 19 H 2.773550 3.290526 4.390475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124506 0.6888530 0.6126240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7023037756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993305816209E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094169 -0.000005711 0.000447768 2 6 0.000094170 0.000006048 0.000447758 3 6 0.000134732 -0.000026494 -0.000102660 4 6 0.000172319 0.000010140 -0.000705381 5 6 0.000172319 -0.000010631 -0.000705367 6 6 0.000134727 0.000026434 -0.000102667 7 6 0.000095444 -0.000064225 0.000825489 8 6 0.000095439 0.000064834 0.000825452 9 1 0.000010861 -0.000002304 -0.000009290 10 1 0.000006994 -0.000003642 -0.000101059 11 1 0.000006995 0.000003569 -0.000101062 12 1 0.000010861 0.000002298 -0.000009292 13 1 0.000015883 -0.000046882 0.000109227 14 1 0.000015879 0.000046960 0.000109194 15 16 -0.000325680 0.000000026 0.000124194 16 8 -0.001535492 -0.000000168 -0.000224811 17 8 0.000768453 -0.000000326 -0.001025414 18 1 0.000015965 -0.000044611 0.000098975 19 1 0.000015962 0.000044685 0.000098945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535492 RMS 0.000354599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011252322 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.63325 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724817 -0.710641 -0.228479 2 6 0 0.724746 0.710549 -0.228992 3 6 0 1.924879 1.410395 -0.144149 4 6 0 3.129612 0.697766 -0.045677 5 6 0 3.129682 -0.697483 -0.045175 6 6 0 1.925021 -1.410305 -0.143132 7 6 0 -0.628166 -1.338267 -0.261048 8 6 0 -0.628301 1.338015 -0.262016 9 1 0 1.930993 2.498715 -0.142633 10 1 0 4.069678 1.242409 0.035341 11 1 0 4.069803 -1.241972 0.036236 12 1 0 1.931246 -2.498622 -0.140831 13 1 0 -0.851634 -1.783724 -1.251596 14 1 0 -0.851813 1.782732 -1.252885 15 16 0 -1.729865 -0.000032 0.151704 16 8 0 -1.967424 0.000471 1.577479 17 8 0 -2.863558 -0.000414 -0.745992 18 1 0 -0.708464 2.190546 0.441641 19 1 0 -0.708242 -2.190297 0.443225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491824 2.455412 3.753245 4.279336 3.818198 8 C 2.455412 1.491824 2.556924 3.818198 4.279336 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157140 11 H 3.397252 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909024 3.414972 2.165526 13 H 2.164133 3.122834 4.374684 4.843795 4.299564 14 H 3.122833 2.164133 3.012964 4.299564 4.843794 15 S 2.583597 2.583596 3.928612 4.913288 4.913289 16 O 3.318935 3.318934 4.483515 5.394500 5.394501 17 O 3.694412 3.694412 5.028094 6.074207 6.074206 18 H 3.304579 2.166617 2.808251 4.146890 4.827947 19 H 2.166616 3.304579 4.499258 4.827946 4.146890 6 7 8 9 10 6 C 0.000000 7 C 2.556924 0.000000 8 C 3.753245 2.676282 0.000000 9 H 3.909024 4.613648 2.812733 0.000000 10 H 3.415889 5.368191 4.708351 2.486755 0.000000 11 H 2.158842 4.708351 5.368191 4.312684 2.484381 12 H 1.088337 2.812733 4.613648 4.997337 4.312684 13 H 3.012963 1.108853 3.282438 5.226097 5.918868 14 H 4.374683 3.282438 1.108853 3.080471 5.115912 15 S 3.928612 1.781847 1.781847 4.442101 5.932276 16 O 4.483516 2.639321 2.639320 4.939399 6.353518 17 O 5.028093 2.649905 2.649905 5.440350 7.086950 18 H 4.499259 3.598992 1.108318 2.720859 4.888219 19 H 2.808252 1.108318 3.598992 5.412543 5.897318 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115912 3.080470 0.000000 14 H 5.918867 5.226096 3.566457 0.000000 15 S 5.932277 4.442101 2.433536 2.433536 0.000000 16 O 6.353519 4.939401 3.525905 3.525905 1.445431 17 O 7.086949 5.440350 2.735630 2.735630 1.446070 18 H 5.897319 5.412544 4.322311 1.748794 2.434329 19 H 4.888218 2.720860 1.748794 4.322310 2.434329 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769754 3.294725 0.000000 19 H 2.769754 3.294725 4.380844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136578 0.6878880 0.6116884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6469704340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995109517668E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089279 -0.000006130 0.000425364 2 6 0.000089278 0.000006446 0.000425359 3 6 0.000123930 -0.000025900 -0.000099043 4 6 0.000154700 0.000010049 -0.000672033 5 6 0.000154699 -0.000010518 -0.000672013 6 6 0.000123927 0.000025841 -0.000099049 7 6 0.000090097 -0.000060396 0.000791407 8 6 0.000090091 0.000060978 0.000791368 9 1 0.000009968 -0.000002256 -0.000008945 10 1 0.000005130 -0.000003613 -0.000096140 11 1 0.000005130 0.000003544 -0.000096140 12 1 0.000009968 0.000002251 -0.000008943 13 1 0.000015152 -0.000044089 0.000106363 14 1 0.000015147 0.000044172 0.000106334 15 16 -0.000302321 0.000000028 0.000118772 16 8 -0.001458335 -0.000000167 -0.000232396 17 8 0.000753528 -0.000000308 -0.000968023 18 1 0.000015319 -0.000044367 0.000093897 19 1 0.000015313 0.000044433 0.000093859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458335 RMS 0.000338110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011916980 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.87760 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725919 -0.710568 -0.222136 2 6 0 0.725847 0.710481 -0.222649 3 6 0 1.926635 1.410295 -0.145648 4 6 0 3.132040 0.697780 -0.055705 5 6 0 3.132111 -0.697504 -0.055202 6 6 0 1.926777 -1.410206 -0.144630 7 6 0 -0.626686 -1.339058 -0.249181 8 6 0 -0.626821 1.338814 -0.250149 9 1 0 1.932704 2.498621 -0.144244 10 1 0 4.072669 1.242426 0.018441 11 1 0 4.072795 -1.242002 0.019336 12 1 0 1.932956 -2.498530 -0.142442 13 1 0 -0.849586 -1.793213 -1.236002 14 1 0 -0.849767 1.792233 -1.237298 15 16 0 -1.731303 -0.000032 0.152293 16 8 0 -1.983859 0.000470 1.575526 17 8 0 -2.855578 -0.000418 -0.757279 18 1 0 -0.705879 2.185599 0.460702 19 1 0 -0.705658 -2.185336 0.462282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391963 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391963 2.438367 2.820501 2.429850 1.403129 7 C 1.491734 2.455740 3.753546 4.279505 3.818085 8 C 2.455740 1.491734 2.556593 3.818085 4.279505 9 H 3.429474 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908831 3.414926 2.165474 13 H 2.163853 3.126877 4.377070 4.842675 4.295204 14 H 3.126876 2.163853 3.007654 4.295204 4.842674 15 S 2.585150 2.585149 3.931705 4.917552 4.917552 16 O 3.328673 3.328672 4.499112 5.414756 5.414757 17 O 3.690232 3.690232 5.023322 6.068876 6.068876 18 H 3.302135 2.166283 2.810496 4.148483 4.827899 19 H 2.166283 3.302135 4.497456 4.827898 4.148482 6 7 8 9 10 6 C 0.000000 7 C 2.556593 0.000000 8 C 3.753546 2.677872 0.000000 9 H 3.908831 4.614029 2.812034 0.000000 10 H 3.415831 5.368391 4.708146 2.486754 0.000000 11 H 2.158835 4.708146 5.368391 4.312657 2.484428 12 H 1.088344 2.812034 4.614029 4.997151 4.312657 13 H 3.007654 1.108944 3.291067 5.230001 5.917545 14 H 4.377069 3.291067 1.108944 3.071790 5.109750 15 S 3.931705 1.781670 1.781670 4.444789 5.936979 16 O 4.499113 2.639282 2.639282 4.953568 6.375618 17 O 5.023321 2.649166 2.649166 5.435867 7.081455 18 H 4.497456 3.596304 1.108424 2.725080 4.890777 19 H 2.810496 1.108424 3.596304 5.410017 5.897369 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109750 3.071789 0.000000 14 H 5.917544 5.230000 3.585447 0.000000 15 S 5.936979 4.444789 2.433163 2.433163 0.000000 16 O 6.375619 4.953570 3.522579 3.522579 1.445469 17 O 7.081455 5.435866 2.732635 2.732635 1.446138 18 H 5.897370 5.410018 4.327863 1.748898 2.433843 19 H 4.890777 2.725081 1.748898 4.327863 2.433843 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.766018 3.298992 0.000000 19 H 2.766018 3.298992 4.370935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148036 0.6869609 0.6107896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5937534447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996829240439E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084508 -0.000006534 0.000403576 2 6 0.000084508 0.000006838 0.000403569 3 6 0.000113644 -0.000025325 -0.000095372 4 6 0.000138116 0.000009956 -0.000639393 5 6 0.000138114 -0.000010404 -0.000639373 6 6 0.000113641 0.000025268 -0.000095372 7 6 0.000084871 -0.000056664 0.000757600 8 6 0.000084866 0.000057223 0.000757571 9 1 0.000009123 -0.000002210 -0.000008595 10 1 0.000003386 -0.000003584 -0.000091337 11 1 0.000003385 0.000003518 -0.000091338 12 1 0.000009122 0.000002204 -0.000008594 13 1 0.000014481 -0.000041308 0.000103474 14 1 0.000014476 0.000041383 0.000103446 15 16 -0.000280206 0.000000026 0.000113378 16 8 -0.001382825 -0.000000169 -0.000238774 17 8 0.000737449 -0.000000283 -0.000912112 18 1 0.000014673 -0.000044065 0.000088838 19 1 0.000014668 0.000044129 0.000088807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382825 RMS 0.000321971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012634620 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.12195 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727004 -0.710497 -0.215819 2 6 0 0.726932 0.710415 -0.216332 3 6 0 1.928320 1.410198 -0.147161 4 6 0 3.134334 0.697793 -0.065718 5 6 0 3.134404 -0.697525 -0.065215 6 6 0 1.928462 -1.410109 -0.146144 7 6 0 -0.625213 -1.339827 -0.237259 8 6 0 -0.625349 1.339592 -0.238227 9 1 0 1.934343 2.498530 -0.145869 10 1 0 4.075474 1.242443 0.001582 11 1 0 4.075599 -1.242030 0.002478 12 1 0 1.934595 -2.498440 -0.144066 13 1 0 -0.847578 -1.802716 -1.220235 14 1 0 -0.847759 1.801747 -1.221538 15 16 0 -1.732682 -0.000032 0.152881 16 8 0 -2.000229 0.000468 1.573413 17 8 0 -2.847398 -0.000422 -0.768480 18 1 0 -0.703289 2.180511 0.479835 19 1 0 -0.703069 -2.180235 0.481411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438282 2.820307 2.429784 1.403076 7 C 1.491646 2.456059 3.753836 4.279663 3.817967 8 C 2.456059 1.491646 2.556267 3.817967 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908644 3.414882 2.165423 13 H 2.163585 3.130931 4.379487 4.841598 4.290885 14 H 3.130930 2.163585 3.002367 4.290885 4.841598 15 S 2.586649 2.586649 3.934680 4.921645 4.921645 16 O 3.338356 3.338356 4.514556 5.434773 5.434773 17 O 3.685918 3.685918 5.018303 6.063208 6.063208 18 H 3.299637 2.165956 2.812805 4.150112 4.827842 19 H 2.165956 3.299637 4.495611 4.827842 4.150112 6 7 8 9 10 6 C 0.000000 7 C 2.556267 0.000000 8 C 3.753836 2.679420 0.000000 9 H 3.908644 4.614398 2.811350 0.000000 10 H 3.415774 5.368577 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368577 4.312630 2.484473 12 H 1.088350 2.811350 4.614398 4.996971 4.312630 13 H 3.002367 1.109033 3.299670 5.233934 5.916271 14 H 4.379486 3.299670 1.109033 3.063113 5.103633 15 S 3.934680 1.781501 1.781501 4.447374 5.941490 16 O 4.514556 2.639241 2.639241 4.967605 6.397447 17 O 5.018303 2.648454 2.648454 5.431156 7.075582 18 H 4.495611 3.593481 1.108527 2.729422 4.893391 19 H 2.812805 1.108527 3.593480 5.407427 5.897408 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103633 3.063112 0.000000 14 H 5.916270 5.233933 3.604463 0.000000 15 S 5.941490 4.447374 2.432802 2.432802 0.000000 16 O 6.397447 4.967607 3.519169 3.519169 1.445508 17 O 7.075582 5.431155 2.729767 2.729767 1.446201 18 H 5.897409 5.407427 4.333261 1.749001 2.433376 19 H 4.893391 2.729423 1.749001 4.333261 2.433376 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762346 3.303326 0.000000 19 H 2.762346 3.303326 4.360746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158895 0.6860716 0.6099273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5426530482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998466645489E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079911 -0.000007011 0.000382408 2 6 0.000079912 0.000007297 0.000382399 3 6 0.000103802 -0.000024769 -0.000091649 4 6 0.000122580 0.000009793 -0.000607433 5 6 0.000122580 -0.000010219 -0.000607427 6 6 0.000103799 0.000024714 -0.000091663 7 6 0.000079761 -0.000053004 0.000724085 8 6 0.000079755 0.000053537 0.000724050 9 1 0.000008320 -0.000002166 -0.000008241 10 1 0.000001756 -0.000003557 -0.000086649 11 1 0.000001757 0.000003494 -0.000086653 12 1 0.000008320 0.000002161 -0.000008243 13 1 0.000013822 -0.000038544 0.000100558 14 1 0.000013819 0.000038616 0.000100530 15 16 -0.000259252 0.000000024 0.000108038 16 8 -0.001308956 -0.000000157 -0.000244043 17 8 0.000720259 -0.000000272 -0.000857651 18 1 0.000014029 -0.000043707 0.000083808 19 1 0.000014026 0.000043769 0.000083777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308956 RMS 0.000306175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415845 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.36630 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728072 -0.710428 -0.209526 2 6 0 0.728001 0.710350 -0.210038 3 6 0 1.929933 1.410104 -0.148689 4 6 0 3.136492 0.697807 -0.075718 5 6 0 3.136563 -0.697545 -0.075215 6 6 0 1.930075 -1.410016 -0.147672 7 6 0 -0.623749 -1.340575 -0.225284 8 6 0 -0.623884 1.340349 -0.226253 9 1 0 1.935909 2.498443 -0.147506 10 1 0 4.078092 1.242458 -0.015236 11 1 0 4.078217 -1.242057 -0.014341 12 1 0 1.936162 -2.498354 -0.145703 13 1 0 -0.845607 -1.812226 -1.204298 14 1 0 -0.845789 1.811270 -1.205608 15 16 0 -1.734002 -0.000032 0.153467 16 8 0 -2.016531 0.000466 1.571138 17 8 0 -2.839021 -0.000425 -0.779593 18 1 0 -0.700695 2.175283 0.499034 19 1 0 -0.700476 -2.174993 0.500606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403025 0.000000 5 C 2.412267 2.793120 2.429720 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429720 1.403025 7 C 1.491561 2.456370 3.754116 4.279811 3.817847 8 C 2.456370 1.491561 2.555947 3.817847 4.279811 9 H 3.429223 2.158756 1.088356 2.165374 3.414840 10 H 3.882544 3.397675 2.158820 1.089455 2.157241 11 H 3.397675 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908464 3.414840 2.165374 13 H 2.163330 3.134994 4.381933 4.840565 4.286609 14 H 3.134993 2.163330 2.997106 4.286609 4.840565 15 S 2.588095 2.588095 3.937537 4.925567 4.925568 16 O 3.347982 3.347982 4.529841 5.454546 5.454546 17 O 3.681472 3.681472 5.013038 6.057204 6.057204 18 H 3.297085 2.165637 2.815182 4.151781 4.827779 19 H 2.165637 3.297084 4.493723 4.827779 4.151781 6 7 8 9 10 6 C 0.000000 7 C 2.555947 0.000000 8 C 3.754116 2.680923 0.000000 9 H 3.908464 4.614754 2.810681 0.000000 10 H 3.415719 5.368751 4.707727 2.486753 0.000000 11 H 2.158820 4.707727 5.368751 4.312605 2.484516 12 H 1.088356 2.810681 4.614754 4.996797 4.312605 13 H 2.997105 1.109118 3.308241 5.237892 5.915046 14 H 4.381933 3.308241 1.109118 3.054445 5.097562 15 S 3.937537 1.781339 1.781339 4.449855 5.945812 16 O 4.529842 2.639198 2.639198 4.981507 6.419000 17 O 5.013038 2.647771 2.647771 5.426217 7.069332 18 H 4.493724 3.590517 1.108628 2.733886 4.896064 19 H 2.815182 1.108629 3.590517 5.404773 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097562 3.054444 0.000000 14 H 5.915046 5.237891 3.623496 0.000000 15 S 5.945812 4.449855 2.432451 2.432451 0.000000 16 O 6.419001 4.981508 3.515674 3.515674 1.445550 17 O 7.069332 5.426217 2.727031 2.727031 1.446261 18 H 5.897438 5.404774 4.338499 1.749103 2.432927 19 H 4.896064 2.733886 1.749103 4.338498 2.432927 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758743 3.307723 0.000000 19 H 2.758743 3.307723 4.350276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169171 0.6852200 0.6091015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4936681270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002335127 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075408 -0.000007373 0.000361804 2 6 0.000075407 0.000007642 0.000361801 3 6 0.000094567 -0.000024236 -0.000087864 4 6 0.000107967 0.000009724 -0.000576178 5 6 0.000107967 -0.000010128 -0.000576156 6 6 0.000094564 0.000024183 -0.000087871 7 6 0.000074786 -0.000049484 0.000690852 8 6 0.000074781 0.000049990 0.000690821 9 1 0.000007561 -0.000002124 -0.000007888 10 1 0.000000241 -0.000003529 -0.000082083 11 1 0.000000240 0.000003470 -0.000082081 12 1 0.000007560 0.000002119 -0.000007885 13 1 0.000013192 -0.000035784 0.000097607 14 1 0.000013187 0.000035860 0.000097583 15 16 -0.000239520 0.000000026 0.000102780 16 8 -0.001236700 -0.000000161 -0.000248198 17 8 0.000702018 -0.000000250 -0.000804639 18 1 0.000013389 -0.000043294 0.000078816 19 1 0.000013383 0.000043350 0.000078781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236700 RMS 0.000290715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014258872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.61065 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729123 -0.710362 -0.203256 2 6 0 0.729052 0.710288 -0.203769 3 6 0 1.931473 1.410013 -0.150231 4 6 0 3.138516 0.697820 -0.085703 5 6 0 3.138587 -0.697565 -0.085200 6 6 0 1.931616 -1.409927 -0.149213 7 6 0 -0.622293 -1.341299 -0.213259 8 6 0 -0.622429 1.341082 -0.214228 9 1 0 1.937404 2.498359 -0.149155 10 1 0 4.080525 1.242473 -0.032015 11 1 0 4.080651 -1.242084 -0.031119 12 1 0 1.937656 -2.498270 -0.147351 13 1 0 -0.843673 -1.821739 -1.188191 14 1 0 -0.843857 1.820795 -1.189508 15 16 0 -1.735262 -0.000032 0.154053 16 8 0 -2.032762 0.000464 1.568701 17 8 0 -2.830447 -0.000429 -0.790616 18 1 0 -0.698098 2.169915 0.518292 19 1 0 -0.697879 -2.169610 0.519860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412388 1.402974 0.000000 5 C 2.412388 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819940 2.429658 1.402974 7 C 1.491479 2.456671 3.754386 4.279949 3.817723 8 C 2.456671 1.491479 2.555633 3.817723 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908289 3.414800 2.165326 13 H 2.163088 3.139063 4.384407 4.839576 4.282377 14 H 3.139062 2.163088 2.991872 4.282377 4.839575 15 S 2.589485 2.589485 3.940275 4.929320 4.929320 16 O 3.357546 3.357546 4.544966 5.474073 5.474073 17 O 3.676892 3.676893 5.007527 6.050866 6.050865 18 H 3.294478 2.165326 2.817627 4.153490 4.827711 19 H 2.165326 3.294477 4.491794 4.827710 4.153490 6 7 8 9 10 6 C 0.000000 7 C 2.555633 0.000000 8 C 3.754386 2.682381 0.000000 9 H 3.908289 4.615098 2.810030 0.000000 10 H 3.415665 5.368913 4.707515 2.486753 0.000000 11 H 2.158812 4.707515 5.368913 4.312580 2.484557 12 H 1.088362 2.810030 4.615098 4.996629 4.312580 13 H 2.991871 1.109200 3.316774 5.241873 5.913871 14 H 4.384407 3.316774 1.109200 3.045790 5.091541 15 S 3.940275 1.781184 1.781184 4.452232 5.949943 16 O 4.544967 2.639154 2.639154 4.995270 6.440276 17 O 5.007527 2.647115 2.647115 5.421053 7.062706 18 H 4.491795 3.587413 1.108727 2.738473 4.898799 19 H 2.817627 1.108727 3.587413 5.402057 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091541 3.045790 0.000000 14 H 5.913871 5.241873 3.642535 0.000000 15 S 5.949943 4.452232 2.432112 2.432112 0.000000 16 O 6.440276 4.995271 3.512096 3.512096 1.445592 17 O 7.062706 5.421052 2.724428 2.724428 1.446316 18 H 5.897459 5.402058 4.343567 1.749203 2.432498 19 H 4.898799 2.738473 1.749203 4.343567 2.432498 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755213 3.312181 0.000000 19 H 2.755213 3.312181 4.339524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178881 0.6844059 0.6083120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4467990247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150093145 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071064 -0.000007793 0.000341787 2 6 0.000071065 0.000008050 0.000341777 3 6 0.000085762 -0.000023724 -0.000084059 4 6 0.000094335 0.000009591 -0.000545574 5 6 0.000094335 -0.000009976 -0.000545563 6 6 0.000085760 0.000023673 -0.000084064 7 6 0.000069925 -0.000046049 0.000657911 8 6 0.000069921 0.000046534 0.000657886 9 1 0.000006844 -0.000002084 -0.000007530 10 1 -0.000001171 -0.000003505 -0.000077611 11 1 -0.000001171 0.000003448 -0.000077614 12 1 0.000006844 0.000002079 -0.000007531 13 1 0.000012595 -0.000033053 0.000094632 14 1 0.000012592 0.000033121 0.000094610 15 16 -0.000220861 0.000000024 0.000097577 16 8 -0.001166061 -0.000000157 -0.000251244 17 8 0.000682725 -0.000000232 -0.000753063 18 1 0.000012750 -0.000042822 0.000073852 19 1 0.000012746 0.000042875 0.000073822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166061 RMS 0.000275578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015176082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.85499 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730157 -0.710297 -0.197009 2 6 0 0.730085 0.710228 -0.197522 3 6 0 1.932941 1.409926 -0.151785 4 6 0 3.140406 0.697833 -0.095674 5 6 0 3.140476 -0.697585 -0.095171 6 6 0 1.933083 -1.409840 -0.150767 7 6 0 -0.620846 -1.341999 -0.201184 8 6 0 -0.620982 1.341791 -0.202154 9 1 0 1.938826 2.498277 -0.150814 10 1 0 4.082774 1.242486 -0.048755 11 1 0 4.082900 -1.242109 -0.047858 12 1 0 1.939078 -2.498190 -0.149011 13 1 0 -0.841776 -1.831250 -1.171918 14 1 0 -0.841961 1.830318 -1.173241 15 16 0 -1.736464 -0.000032 0.154637 16 8 0 -2.048918 0.000463 1.566103 17 8 0 -2.821677 -0.000432 -0.801547 18 1 0 -0.695499 2.164404 0.537603 19 1 0 -0.695281 -2.164085 0.539168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429599 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402924 7 C 1.491400 2.456963 3.754646 4.280078 3.817598 8 C 2.456963 1.491400 2.555328 3.817598 4.280078 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882704 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908122 3.414762 2.165280 13 H 2.162858 3.143137 4.386907 4.838630 4.278191 14 H 3.143136 2.162858 2.986667 4.278191 4.838629 15 S 2.590820 2.590820 3.942893 4.932903 4.932903 16 O 3.367045 3.367045 4.559926 5.493351 5.493351 17 O 3.672179 3.672179 5.001770 6.044193 6.044193 18 H 3.291816 2.165024 2.820141 4.155243 4.827639 19 H 2.165024 3.291816 4.489824 4.827638 4.155243 6 7 8 9 10 6 C 0.000000 7 C 2.555328 0.000000 8 C 3.754646 2.683790 0.000000 9 H 3.908122 4.615429 2.809397 0.000000 10 H 3.415613 5.369064 4.707304 2.486754 0.000000 11 H 2.158804 4.707304 5.369064 4.312557 2.484596 12 H 1.088368 2.809397 4.615429 4.996468 4.312557 13 H 2.986667 1.109279 3.325264 5.245876 5.912745 14 H 4.386906 3.325264 1.109279 3.037153 5.085571 15 S 3.942893 1.781035 1.781035 4.454503 5.953885 16 O 4.559926 2.639109 2.639109 5.008890 6.461272 17 O 5.001769 2.646487 2.646487 5.415662 7.055707 18 H 4.489825 3.584166 1.108822 2.743184 4.901596 19 H 2.820141 1.108822 3.584166 5.399279 5.897473 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085571 3.037153 0.000000 14 H 5.912744 5.245875 3.661569 0.000000 15 S 5.953885 4.454504 2.431784 2.431784 0.000000 16 O 6.461272 5.008891 3.508435 3.508435 1.445636 17 O 7.055707 5.415662 2.721962 2.721963 1.446367 18 H 5.897474 5.399280 4.348461 1.749300 2.432088 19 H 4.901596 2.743184 1.749300 4.348461 2.432088 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751762 3.316696 0.000000 19 H 2.751762 3.316696 4.328490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188039 0.6836292 0.6075587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4020451612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290091183 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066853 -0.000008181 0.000322307 2 6 0.000066853 0.000008421 0.000322297 3 6 0.000077464 -0.000023234 -0.000080214 4 6 0.000081607 0.000009479 -0.000515629 5 6 0.000081607 -0.000009843 -0.000515616 6 6 0.000077461 0.000023183 -0.000080225 7 6 0.000065191 -0.000042745 0.000625267 8 6 0.000065188 0.000043204 0.000625240 9 1 0.000006169 -0.000002044 -0.000007171 10 1 -0.000002478 -0.000003480 -0.000073244 11 1 -0.000002478 0.000003427 -0.000073246 12 1 0.000006168 0.000002040 -0.000007171 13 1 0.000012028 -0.000030337 0.000091627 14 1 0.000012025 0.000030404 0.000091606 15 16 -0.000203304 0.000000023 0.000092449 16 8 -0.001097011 -0.000000152 -0.000253204 17 8 0.000662432 -0.000000217 -0.000702903 18 1 0.000012115 -0.000042292 0.000068931 19 1 0.000012111 0.000042342 0.000068899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097011 RMS 0.000260757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016175308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.09934 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731171 -0.710235 -0.190783 2 6 0 0.731099 0.710170 -0.191296 3 6 0 1.934336 1.409842 -0.153351 4 6 0 3.142162 0.697845 -0.105631 5 6 0 3.142232 -0.697604 -0.105127 6 6 0 1.934478 -1.409758 -0.152333 7 6 0 -0.619408 -1.342674 -0.189063 8 6 0 -0.619544 1.342474 -0.190033 9 1 0 1.940175 2.498200 -0.152484 10 1 0 4.084840 1.242499 -0.065456 11 1 0 4.084965 -1.242134 -0.064559 12 1 0 1.940427 -2.498113 -0.150680 13 1 0 -0.839914 -1.840754 -1.155479 14 1 0 -0.840100 1.839834 -1.156809 15 16 0 -1.737606 -0.000032 0.155218 16 8 0 -2.064996 0.000461 1.563341 17 8 0 -2.812714 -0.000435 -0.812384 18 1 0 -0.692900 2.158752 0.556962 19 1 0 -0.692682 -2.158419 0.558522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457244 3.754894 4.280197 3.817473 8 C 2.457244 1.491324 2.555031 3.817473 4.280197 9 H 3.428878 2.158800 1.088373 2.165236 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165236 13 H 2.162642 3.147213 4.389430 4.837726 4.274052 14 H 3.147212 2.162642 2.981495 4.274052 4.837726 15 S 2.592097 2.592097 3.945392 4.936315 4.936315 16 O 3.376476 3.376476 4.574718 5.512378 5.512378 17 O 3.667332 3.667332 4.995767 6.037188 6.037188 18 H 3.289101 2.164730 2.822725 4.157040 4.827564 19 H 2.164729 3.289101 4.487814 4.827564 4.157040 6 7 8 9 10 6 C 0.000000 7 C 2.555031 0.000000 8 C 3.754894 2.685148 0.000000 9 H 3.907961 4.615746 2.808784 0.000000 10 H 3.415563 5.369204 4.707095 2.486755 0.000000 11 H 2.158796 4.707095 5.369204 4.312534 2.484633 12 H 1.088373 2.808784 4.615746 4.996313 4.312534 13 H 2.981495 1.109354 3.333705 5.249896 5.911667 14 H 4.389430 3.333705 1.109354 3.028538 5.079655 15 S 3.945392 1.780894 1.780894 4.456670 5.957639 16 O 4.574718 2.639063 2.639063 5.022365 6.481985 17 O 4.995767 2.645888 2.645888 5.410046 7.048336 18 H 4.487814 3.580773 1.108915 2.748021 4.904460 19 H 2.822725 1.108915 3.580773 5.396440 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079655 3.028537 0.000000 14 H 5.911666 5.249896 3.680588 0.000000 15 S 5.957639 4.456671 2.431468 2.431468 0.000000 16 O 6.481985 5.022365 3.504694 3.504694 1.445681 17 O 7.048336 5.410046 2.719637 2.719637 1.446413 18 H 5.897484 5.396440 4.353173 1.749396 2.431698 19 H 4.904460 2.748022 1.749396 4.353173 2.431698 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748394 3.321266 0.000000 19 H 2.748394 3.321266 4.317171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196661 0.6828899 0.6068416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3594052424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422476791 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062786 -0.000008558 0.000303346 2 6 0.000062786 0.000008784 0.000303337 3 6 0.000069638 -0.000022765 -0.000076344 4 6 0.000069766 0.000009365 -0.000486308 5 6 0.000069766 -0.000009709 -0.000486298 6 6 0.000069636 0.000022717 -0.000076355 7 6 0.000060576 -0.000039562 0.000592915 8 6 0.000060572 0.000039997 0.000592890 9 1 0.000005533 -0.000002007 -0.000006811 10 1 -0.000003686 -0.000003456 -0.000068977 11 1 -0.000003686 0.000003406 -0.000068979 12 1 0.000005533 0.000002003 -0.000006812 13 1 0.000011489 -0.000027645 0.000088593 14 1 0.000011486 0.000027710 0.000088573 15 16 -0.000186811 0.000000022 0.000087396 16 8 -0.001029526 -0.000000147 -0.000254107 17 8 0.000641181 -0.000000202 -0.000654129 18 1 0.000011483 -0.000041704 0.000064050 19 1 0.000011479 0.000041751 0.000064020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029526 RMS 0.000246239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017269859 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.34369 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732167 -0.710175 -0.184578 2 6 0 0.732095 0.710115 -0.185091 3 6 0 1.935656 1.409762 -0.154928 4 6 0 3.143784 0.697857 -0.115573 5 6 0 3.143854 -0.697623 -0.115069 6 6 0 1.935799 -1.409679 -0.153910 7 6 0 -0.617980 -1.343322 -0.176897 8 6 0 -0.618115 1.343132 -0.177868 9 1 0 1.941450 2.498125 -0.154163 10 1 0 4.086723 1.242511 -0.082118 11 1 0 4.086849 -1.242157 -0.081222 12 1 0 1.941702 -2.498040 -0.152359 13 1 0 -0.838087 -1.850244 -1.138878 14 1 0 -0.838273 1.849336 -1.140214 15 16 0 -1.738690 -0.000031 0.155798 16 8 0 -2.080995 0.000459 1.560417 17 8 0 -2.803558 -0.000439 -0.823124 18 1 0 -0.690302 2.152958 0.576361 19 1 0 -0.690085 -2.152611 0.577916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429487 1.402830 7 C 1.491251 2.457514 3.755132 4.280309 3.817348 8 C 2.457514 1.491251 2.554744 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428772 3.907808 3.414690 2.165193 13 H 2.162439 3.151289 4.391976 4.836866 4.269962 14 H 3.151289 2.162439 2.976357 4.269962 4.836865 15 S 2.593317 2.593317 3.947770 4.939559 4.939559 16 O 3.385836 3.385836 4.589339 5.531150 5.531150 17 O 3.662351 3.662351 4.989520 6.029853 6.029853 18 H 3.286332 2.164444 2.825382 4.158883 4.827489 19 H 2.164444 3.286332 4.485764 4.827488 4.158883 6 7 8 9 10 6 C 0.000000 7 C 2.554744 0.000000 8 C 3.755132 2.686454 0.000000 9 H 3.907808 4.616050 2.808193 0.000000 10 H 3.415515 5.369334 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369334 4.312513 2.484668 12 H 1.088378 2.808193 4.616050 4.996165 4.312513 13 H 2.976357 1.109425 3.342092 5.253933 5.910637 14 H 4.391976 3.342092 1.109425 3.019948 5.073795 15 S 3.947770 1.780760 1.780760 4.458732 5.961204 16 O 4.589339 2.639019 2.639019 5.035691 6.502412 17 O 4.989519 2.645316 2.645316 5.404205 7.040596 18 H 4.485764 3.577234 1.109004 2.752985 4.907391 19 H 2.825382 1.109004 3.577234 5.393539 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073795 3.019948 0.000000 14 H 5.910637 5.253932 3.699581 0.000000 15 S 5.961204 4.458732 2.431164 2.431164 0.000000 16 O 6.502412 5.035691 3.500873 3.500873 1.445727 17 O 7.040596 5.404205 2.717454 2.717454 1.446455 18 H 5.897491 5.393539 4.357696 1.749489 2.431328 19 H 4.907391 2.752985 1.749489 4.357696 2.431328 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745113 3.325888 0.000000 19 H 2.745113 3.325888 4.305570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204760 0.6821878 0.6061605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3188784122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547392213 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058872 -0.000008947 0.000284884 2 6 0.000058872 0.000009160 0.000284873 3 6 0.000062256 -0.000022319 -0.000072448 4 6 0.000058793 0.000009230 -0.000457590 5 6 0.000058794 -0.000009555 -0.000457585 6 6 0.000062254 0.000022273 -0.000072467 7 6 0.000056075 -0.000036501 0.000560855 8 6 0.000056071 0.000036912 0.000560830 9 1 0.000004938 -0.000001971 -0.000006450 10 1 -0.000004799 -0.000003434 -0.000064807 11 1 -0.000004799 0.000003386 -0.000064811 12 1 0.000004937 0.000001967 -0.000006453 13 1 0.000010976 -0.000024980 0.000085531 14 1 0.000010974 0.000025043 0.000085513 15 16 -0.000171347 0.000000021 0.000082417 16 8 -0.000963581 -0.000000140 -0.000253980 17 8 0.000619004 -0.000000189 -0.000606707 18 1 0.000010856 -0.000041057 0.000059212 19 1 0.000010853 0.000041101 0.000059183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963581 RMS 0.000232014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018481146 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.58804 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733143 -0.710117 -0.178393 2 6 0 0.733071 0.710062 -0.178906 3 6 0 1.936903 1.409686 -0.156515 4 6 0 3.145273 0.697868 -0.125500 5 6 0 3.145343 -0.697642 -0.124997 6 6 0 1.937045 -1.409603 -0.155497 7 6 0 -0.616561 -1.343943 -0.164688 8 6 0 -0.616697 1.343762 -0.165659 9 1 0 1.942652 2.498054 -0.155849 10 1 0 4.088425 1.242521 -0.098744 11 1 0 4.088550 -1.242180 -0.097847 12 1 0 1.942904 -2.497970 -0.154046 13 1 0 -0.836293 -1.859717 -1.122116 14 1 0 -0.836481 1.858821 -1.123460 15 16 0 -1.739714 -0.000031 0.156376 16 8 0 -2.096910 0.000457 1.557329 17 8 0 -2.794211 -0.000442 -0.833766 18 1 0 -0.687707 2.147023 0.595794 19 1 0 -0.687490 -2.146661 0.597345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 C 1.491182 2.457773 3.755359 4.280412 3.817225 8 C 2.457773 1.491182 2.554467 3.817225 4.280412 9 H 3.428671 2.158827 1.088383 2.165152 3.414658 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907661 3.414657 2.165152 13 H 2.162249 3.155363 4.394542 4.836047 4.265922 14 H 3.155363 2.162249 2.971256 4.265922 4.836047 15 S 2.594478 2.594478 3.950027 4.942632 4.942632 16 O 3.395121 3.395121 4.603785 5.549665 5.549665 17 O 3.657236 3.657236 4.983028 6.022187 6.022187 18 H 3.283509 2.164169 2.828110 4.160775 4.827414 19 H 2.164169 3.283509 4.483676 4.827414 4.160774 6 7 8 9 10 6 C 0.000000 7 C 2.554467 0.000000 8 C 3.755359 2.687705 0.000000 9 H 3.907661 4.616340 2.807624 0.000000 10 H 3.415468 5.369454 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369454 4.312492 2.484701 12 H 1.088383 2.807624 4.616340 4.996024 4.312492 13 H 2.971255 1.109493 3.350419 5.257982 5.909655 14 H 4.394541 3.350419 1.109493 3.011390 5.067994 15 S 3.950027 1.780633 1.780633 4.460688 5.964581 16 O 4.603785 2.638975 2.638975 5.048865 6.522551 17 O 4.983027 2.644772 2.644772 5.398141 7.032488 18 H 4.483676 3.573547 1.109091 2.758075 4.910391 19 H 2.828110 1.109091 3.573547 5.390578 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067994 3.011389 0.000000 14 H 5.909654 5.257982 3.718538 0.000000 15 S 5.964581 4.460688 2.430873 2.430873 0.000000 16 O 6.522551 5.048866 3.496975 3.496975 1.445773 17 O 7.032488 5.398141 2.715417 2.715417 1.446493 18 H 5.897496 5.390578 4.362025 1.749579 2.430977 19 H 4.910391 2.758076 1.749579 4.362025 2.430977 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741925 3.330557 0.000000 19 H 2.741925 3.330557 4.293685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212351 0.6815228 0.6055153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2804639896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664974172 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055079 -0.000009270 0.000266892 2 6 0.000055077 0.000009468 0.000266887 3 6 0.000055386 -0.000021897 -0.000068541 4 6 0.000048623 0.000009150 -0.000429469 5 6 0.000048624 -0.000009455 -0.000429452 6 6 0.000055383 0.000021853 -0.000068548 7 6 0.000051698 -0.000033586 0.000529078 8 6 0.000051695 0.000033973 0.000529056 9 1 0.000004382 -0.000001938 -0.000006093 10 1 -0.000005819 -0.000003412 -0.000060732 11 1 -0.000005820 0.000003367 -0.000060731 12 1 0.000004381 0.000001934 -0.000006090 13 1 0.000010488 -0.000022340 0.000082435 14 1 0.000010485 0.000022404 0.000082421 15 16 -0.000156885 0.000000021 0.000077526 16 8 -0.000899151 -0.000000143 -0.000252812 17 8 0.000595912 -0.000000168 -0.000560643 18 1 0.000010234 -0.000040351 0.000054424 19 1 0.000010229 0.000040390 0.000054392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899151 RMS 0.000218071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019808186 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.83239 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734099 -0.710062 -0.172227 2 6 0 0.734027 0.710012 -0.172740 3 6 0 1.938074 1.409613 -0.158111 4 6 0 3.146628 0.697879 -0.135414 5 6 0 3.146698 -0.697659 -0.134910 6 6 0 1.938217 -1.409532 -0.157093 7 6 0 -0.615152 -1.344536 -0.152438 8 6 0 -0.615288 1.344363 -0.153409 9 1 0 1.943781 2.497986 -0.157544 10 1 0 4.089945 1.242531 -0.115334 11 1 0 4.090070 -1.242202 -0.114437 12 1 0 1.944033 -2.497903 -0.155740 13 1 0 -0.834532 -1.869166 -1.105198 14 1 0 -0.834720 1.868283 -1.106548 15 16 0 -1.740680 -0.000031 0.156950 16 8 0 -2.112740 0.000455 1.554079 17 8 0 -2.784674 -0.000445 -0.844308 18 1 0 -0.685115 2.140946 0.615255 19 1 0 -0.684899 -2.140571 0.616802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819145 2.429385 1.402741 7 C 1.491116 2.458020 3.755574 4.280507 3.817103 8 C 2.458020 1.491116 2.554200 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882984 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882984 3.415423 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 H 2.162073 3.159432 4.397126 4.835270 4.261934 14 H 3.159432 2.162073 2.966193 4.261934 4.835270 15 S 2.595579 2.595579 3.952163 4.945537 4.945537 16 O 3.404329 3.404329 4.618054 5.567920 5.567920 17 O 3.651987 3.651987 4.976292 6.014194 6.014194 18 H 3.280632 2.163903 2.830913 4.162716 4.827341 19 H 2.163903 3.280632 4.481549 4.827341 4.162716 6 7 8 9 10 6 C 0.000000 7 C 2.554200 0.000000 8 C 3.755574 2.688899 0.000000 9 H 3.907522 4.616616 2.807080 0.000000 10 H 3.415423 5.369566 4.706489 2.486759 0.000000 11 H 2.158771 4.706489 5.369566 4.312473 2.484733 12 H 1.088388 2.807080 4.616616 4.995890 4.312473 13 H 2.966193 1.109556 3.358681 5.262042 5.908719 14 H 4.397125 3.358681 1.109556 3.002866 5.062253 15 S 3.952163 1.780513 1.780513 4.462538 5.967771 16 O 4.618054 2.638933 2.638933 5.061885 6.542400 17 O 4.976292 2.644255 2.644255 5.391854 7.024014 18 H 4.481550 3.569711 1.109174 2.763293 4.913462 19 H 2.830913 1.109174 3.569711 5.387558 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062253 3.002866 0.000000 14 H 5.908719 5.262042 3.737449 0.000000 15 S 5.967771 4.462538 2.430594 2.430594 0.000000 16 O 6.542400 5.061885 3.493000 3.493000 1.445821 17 O 7.024014 5.391853 2.713528 2.713528 1.446527 18 H 5.897503 5.387558 4.366152 1.749666 2.430647 19 H 4.913462 2.763293 1.749666 4.366152 2.430647 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738833 3.335271 0.000000 19 H 2.738833 3.335271 4.281517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219446 0.6808948 0.6049060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441600472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775353603 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051433 -0.000009589 0.000249361 2 6 0.000051433 0.000009777 0.000249343 3 6 0.000048950 -0.000021493 -0.000064609 4 6 0.000039264 0.000009055 -0.000401887 5 6 0.000039265 -0.000009341 -0.000401894 6 6 0.000048949 0.000021451 -0.000064633 7 6 0.000047433 -0.000030805 0.000497585 8 6 0.000047431 0.000031171 0.000497565 9 1 0.000003862 -0.000001905 -0.000005731 10 1 -0.000006751 -0.000003392 -0.000056739 11 1 -0.000006750 0.000003349 -0.000056747 12 1 0.000003862 0.000001902 -0.000005737 13 1 0.000010022 -0.000019738 0.000079311 14 1 0.000010022 0.000019791 0.000079296 15 16 -0.000143385 0.000000018 0.000072707 16 8 -0.000836204 -0.000000129 -0.000250644 17 8 0.000571939 -0.000000160 -0.000515882 18 1 0.000009614 -0.000039584 0.000049679 19 1 0.000009612 0.000039623 0.000049655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836204 RMS 0.000204399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021281483 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.07674 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735035 -0.710010 -0.166078 2 6 0 0.734963 0.709964 -0.166591 3 6 0 1.939171 1.409545 -0.159715 4 6 0 3.147850 0.697890 -0.145312 5 6 0 3.147921 -0.697677 -0.144808 6 6 0 1.939313 -1.409464 -0.158698 7 6 0 -0.613754 -1.345099 -0.140149 8 6 0 -0.613889 1.344935 -0.141121 9 1 0 1.944835 2.497922 -0.159245 10 1 0 4.091285 1.242540 -0.131888 11 1 0 4.091411 -1.242222 -0.130991 12 1 0 1.945087 -2.497840 -0.157442 13 1 0 -0.832803 -1.878586 -1.088124 14 1 0 -0.832992 1.877715 -1.089481 15 16 0 -1.741587 -0.000031 0.157523 16 8 0 -2.128481 0.000453 1.550665 17 8 0 -2.774948 -0.000449 -0.854748 18 1 0 -0.682529 2.134729 0.634737 19 1 0 -0.682313 -2.134339 0.636280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 C 1.491054 2.458256 3.755778 4.280595 3.816985 8 C 2.458256 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907390 3.414597 2.165077 13 H 2.161910 3.163496 4.399726 4.834534 4.257998 14 H 3.163496 2.161910 2.961172 4.257998 4.834534 15 S 2.596621 2.596621 3.954178 4.948272 4.948272 16 O 3.413457 3.413457 4.632141 5.585913 5.585914 17 O 3.646604 3.646604 4.969313 6.005874 6.005873 18 H 3.277703 2.163647 2.833789 4.164708 4.827273 19 H 2.163647 3.277702 4.479386 4.827272 4.164708 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690035 0.000000 9 H 3.907390 4.616877 2.806560 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484763 12 H 1.088392 2.806560 4.616877 4.995763 4.312455 13 H 2.961171 1.109616 3.366873 5.266110 5.907830 14 H 4.399725 3.366872 1.109616 2.994381 5.056574 15 S 3.954178 1.780400 1.780400 4.464282 5.970773 16 O 4.632142 2.638894 2.638894 5.074746 6.561955 17 O 4.969313 2.643765 2.643765 5.385344 7.015177 18 H 4.479386 3.565724 1.109253 2.768639 4.916606 19 H 2.833789 1.109253 3.565724 5.384479 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056574 2.994381 0.000000 14 H 5.907830 5.266109 3.756302 0.000000 15 S 5.970774 4.464282 2.430328 2.430328 0.000000 16 O 6.561955 5.074747 3.488951 3.488951 1.445868 17 O 7.015177 5.385344 2.711788 2.711788 1.446557 18 H 5.897512 5.384479 4.370073 1.749750 2.430337 19 H 4.916606 2.768639 1.749750 4.370073 2.430337 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735843 3.340025 0.000000 19 H 2.735843 3.340025 4.269069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226059 0.6803037 0.6043324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099653767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878655473 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047943 -0.000009914 0.000232231 2 6 0.000047940 0.000010084 0.000232236 3 6 0.000042937 -0.000021115 -0.000060678 4 6 0.000030693 0.000008950 -0.000374877 5 6 0.000030694 -0.000009217 -0.000374847 6 6 0.000042933 0.000021075 -0.000060679 7 6 0.000043279 -0.000028158 0.000466367 8 6 0.000043275 0.000028498 0.000466346 9 1 0.000003379 -0.000001876 -0.000005378 10 1 -0.000007596 -0.000003371 -0.000052842 11 1 -0.000007598 0.000003333 -0.000052836 12 1 0.000003378 0.000001873 -0.000005373 13 1 0.000009581 -0.000017158 0.000076156 14 1 0.000009576 0.000017224 0.000076146 15 16 -0.000130832 0.000000021 0.000067968 16 8 -0.000774704 -0.000000137 -0.000247490 17 8 0.000547120 -0.000000140 -0.000472398 18 1 0.000009005 -0.000038763 0.000044993 19 1 0.000008998 0.000038792 0.000044956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774704 RMS 0.000190984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022928097 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.32109 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735950 -0.709960 -0.159946 2 6 0 0.735878 0.709919 -0.160459 3 6 0 1.940192 1.409480 -0.161327 4 6 0 3.148940 0.697899 -0.155197 5 6 0 3.149010 -0.697693 -0.154692 6 6 0 1.940335 -1.409400 -0.160309 7 6 0 -0.612366 -1.345632 -0.127824 8 6 0 -0.612501 1.345478 -0.128796 9 1 0 1.945816 2.497862 -0.160952 10 1 0 4.092446 1.242548 -0.148408 11 1 0 4.092571 -1.242242 -0.147510 12 1 0 1.946068 -2.497781 -0.159148 13 1 0 -0.831104 -1.887973 -1.070900 14 1 0 -0.831294 1.887115 -1.072263 15 16 0 -1.742435 -0.000031 0.158092 16 8 0 -2.144130 0.000451 1.547088 17 8 0 -2.765036 -0.000452 -0.865083 18 1 0 -0.679950 2.128372 0.654235 19 1 0 -0.679735 -2.127968 0.655772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755971 4.280676 3.816870 8 C 2.458478 1.490995 2.553703 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161760 3.167550 4.402340 4.833838 4.254117 14 H 3.167551 2.161760 2.956193 4.254117 4.833838 15 S 2.597602 2.597602 3.956070 4.950838 4.950838 16 O 3.422501 3.422501 4.646046 5.603642 5.603642 17 O 3.641088 3.641088 4.962091 5.997228 5.997228 18 H 3.274721 2.163401 2.836740 4.166753 4.827209 19 H 2.163401 3.274721 4.477187 4.827209 4.166753 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755971 2.691110 0.000000 9 H 3.907266 4.617124 2.806066 0.000000 10 H 3.415341 5.369763 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369763 4.312437 2.484790 12 H 1.088397 2.806066 4.617124 4.995643 4.312437 13 H 2.956193 1.109671 3.374988 5.270183 5.906987 14 H 4.402340 3.374988 1.109671 2.985940 5.050959 15 S 3.956070 1.780294 1.780294 4.465920 5.973590 16 O 4.646045 2.638858 2.638858 5.087448 6.581215 17 O 4.962091 2.643303 2.643303 5.378614 7.005978 18 H 4.477187 3.561585 1.109329 2.774112 4.919825 19 H 2.836740 1.109329 3.561585 5.381343 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050959 2.985940 0.000000 14 H 5.906987 5.270183 3.775088 0.000000 15 S 5.973590 4.465920 2.430076 2.430076 0.000000 16 O 6.581215 5.087447 3.484830 3.484830 1.445916 17 O 7.005978 5.378614 2.710201 2.710201 1.446582 18 H 5.897524 5.381343 4.373781 1.749830 2.430048 19 H 4.919825 2.774112 1.749830 4.373781 2.430048 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732958 3.344817 0.000000 19 H 2.732958 3.344817 4.256340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232202 0.6797494 0.6037944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778797768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974998561 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044556 -0.000010155 0.000215531 2 6 0.000044556 0.000010319 0.000215509 3 6 0.000037431 -0.000020761 -0.000056729 4 6 0.000022836 0.000008915 -0.000348334 5 6 0.000022836 -0.000009165 -0.000348348 6 6 0.000037431 0.000020725 -0.000056748 7 6 0.000039234 -0.000025661 0.000435412 8 6 0.000039231 0.000025983 0.000435394 9 1 0.000002932 -0.000001847 -0.000005016 10 1 -0.000008361 -0.000003354 -0.000049011 11 1 -0.000008359 0.000003316 -0.000049021 12 1 0.000002932 0.000001844 -0.000005023 13 1 0.000009155 -0.000014631 0.000072970 14 1 0.000009155 0.000014675 0.000072961 15 16 -0.000119154 0.000000012 0.000063343 16 8 -0.000714621 -0.000000118 -0.000243359 17 8 0.000521421 -0.000000128 -0.000430200 18 1 0.000008396 -0.000037876 0.000040344 19 1 0.000008394 0.000037908 0.000040325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714621 RMS 0.000177816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024778656 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.56544 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736844 -0.709914 -0.153830 2 6 0 0.736772 0.709877 -0.154342 3 6 0 1.941138 1.409419 -0.162945 4 6 0 3.149897 0.697908 -0.165066 5 6 0 3.149968 -0.697709 -0.164562 6 6 0 1.941280 -1.409340 -0.161928 7 6 0 -0.610988 -1.346134 -0.115464 8 6 0 -0.611124 1.345988 -0.116437 9 1 0 1.946722 2.497805 -0.162664 10 1 0 4.093427 1.242555 -0.164894 11 1 0 4.093553 -1.242261 -0.163997 12 1 0 1.946974 -2.497725 -0.160860 13 1 0 -0.829435 -1.897320 -1.053526 14 1 0 -0.829626 1.896475 -1.054897 15 16 0 -1.743224 -0.000031 0.158657 16 8 0 -2.159686 0.000449 1.543348 17 8 0 -2.754938 -0.000455 -0.875313 18 1 0 -0.677379 2.121876 0.673741 19 1 0 -0.677165 -2.121457 0.675274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458689 3.756151 4.280751 3.816759 8 C 2.458689 1.490939 2.553474 3.816759 4.280751 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.161624 3.171595 4.404967 4.833183 4.250290 14 H 3.171594 2.161624 2.951260 4.250290 4.833182 15 S 2.598522 2.598522 3.957840 4.953236 4.953236 16 O 3.431459 3.431459 4.659763 5.621103 5.621103 17 O 3.635438 3.635438 4.954629 5.988259 5.988259 18 H 3.271686 2.163166 2.839766 4.168852 4.827152 19 H 2.163166 3.271686 4.474953 4.827152 4.168852 6 7 8 9 10 6 C 0.000000 7 C 2.553474 0.000000 8 C 3.756151 2.692123 0.000000 9 H 3.907149 4.617356 2.805600 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805600 4.617355 4.995530 4.312421 13 H 2.951260 1.109723 3.383023 5.274259 5.906188 14 H 4.404966 3.383023 1.109723 2.977547 5.045411 15 S 3.957840 1.780195 1.780195 4.467452 5.976219 16 O 4.659763 2.638827 2.638827 5.099985 6.600177 17 O 4.954628 2.642866 2.642866 5.371664 6.996419 18 H 4.474953 3.557295 1.109402 2.779712 4.923120 19 H 2.839766 1.109402 3.557294 5.378150 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045411 2.977546 0.000000 14 H 5.906188 5.274258 3.793795 0.000000 15 S 5.976220 4.467452 2.429837 2.429837 0.000000 16 O 6.600178 5.099985 3.480639 3.480639 1.445963 17 O 6.996419 5.371664 2.708767 2.708767 1.446604 18 H 5.897543 5.378150 4.377272 1.749906 2.429778 19 H 4.923120 2.779713 1.749906 4.377272 2.429778 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730184 3.349643 0.000000 19 H 2.730184 3.349643 4.243333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237887 0.6792318 0.6032921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478996298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064495228 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041332 -0.000010412 0.000199173 2 6 0.000041328 0.000010556 0.000199190 3 6 0.000032322 -0.000020430 -0.000052790 4 6 0.000015728 0.000008860 -0.000322317 5 6 0.000015728 -0.000009091 -0.000322291 6 6 0.000032318 0.000020394 -0.000052799 7 6 0.000035281 -0.000023302 0.000404714 8 6 0.000035277 0.000023596 0.000404694 9 1 0.000002519 -0.000001821 -0.000004670 10 1 -0.000009044 -0.000003334 -0.000045272 11 1 -0.000009046 0.000003302 -0.000045267 12 1 0.000002519 0.000001818 -0.000004663 13 1 0.000008754 -0.000012123 0.000069754 14 1 0.000008751 0.000012183 0.000069746 15 16 -0.000108405 0.000000023 0.000058816 16 8 -0.000655898 -0.000000128 -0.000238330 17 8 0.000494942 -0.000000116 -0.000389180 18 1 0.000007800 -0.000036936 0.000035763 19 1 0.000007794 0.000036961 0.000035727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655898 RMS 0.000164883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026886918 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.80979 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737717 -0.709870 -0.147728 2 6 0 0.737645 0.709837 -0.148240 3 6 0 1.942008 1.409362 -0.164570 4 6 0 3.150722 0.697916 -0.174922 5 6 0 3.150792 -0.697725 -0.174418 6 6 0 1.942150 -1.409284 -0.163551 7 6 0 -0.609622 -1.346604 -0.103072 8 6 0 -0.609758 1.346468 -0.104045 9 1 0 1.947553 2.497752 -0.164380 10 1 0 4.094230 1.242561 -0.181348 11 1 0 4.094356 -1.242279 -0.180450 12 1 0 1.947805 -2.497673 -0.162575 13 1 0 -0.827795 -1.906623 -1.036008 14 1 0 -0.827987 1.905791 -1.037384 15 16 0 -1.743954 -0.000030 0.159220 16 8 0 -2.175144 0.000446 1.539445 17 8 0 -2.744657 -0.000458 -0.885435 18 1 0 -0.674818 2.115241 0.693250 19 1 0 -0.674605 -2.114808 0.694777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756320 4.280819 3.816654 8 C 2.458886 1.490887 2.553258 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907040 3.414521 2.164979 13 H 2.161501 3.175626 4.407603 4.832566 4.246520 14 H 3.175626 2.161501 2.946374 4.246520 4.832566 15 S 2.599380 2.599380 3.959487 4.955465 4.955465 16 O 3.440328 3.440328 4.673291 5.638295 5.638295 17 O 3.629656 3.629656 4.946925 5.978967 5.978967 18 H 3.268601 2.162942 2.842868 4.171006 4.827103 19 H 2.162942 3.268601 4.472685 4.827103 4.171006 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693072 0.000000 9 H 3.907040 4.617572 2.805162 0.000000 10 H 3.415267 5.369928 4.705770 2.486768 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805162 4.617572 4.995425 4.312406 13 H 2.946374 1.109770 3.390973 5.278334 5.905433 14 H 4.407604 3.390973 1.109770 2.969205 5.039930 15 S 3.959487 1.780103 1.780103 4.468877 5.978663 16 O 4.673291 2.638800 2.638800 5.112357 6.618839 17 O 4.946925 2.642456 2.642456 5.364495 6.986502 18 H 4.472685 3.552851 1.109470 2.785440 4.926491 19 H 2.842868 1.109470 3.552851 5.374902 5.897569 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039930 2.969205 0.000000 14 H 5.905433 5.278334 3.812415 0.000000 15 S 5.978663 4.468877 2.429612 2.429612 0.000000 16 O 6.618839 5.112356 3.476381 3.476381 1.446011 17 O 6.986503 5.364496 2.707489 2.707489 1.446621 18 H 5.897569 5.374902 4.380540 1.749978 2.429529 19 H 4.926491 2.785440 1.749978 4.380540 2.429529 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727523 3.354499 0.000000 19 H 2.727523 3.354499 4.230050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243124 0.6787509 0.6028253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200248497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147251293 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038244 -0.000010639 0.000183202 2 6 0.000038245 0.000010779 0.000183183 3 6 0.000027621 -0.000020120 -0.000048857 4 6 0.000009332 0.000008809 -0.000296715 5 6 0.000009332 -0.000009023 -0.000296731 6 6 0.000027622 0.000020088 -0.000048870 7 6 0.000031443 -0.000021098 0.000374266 8 6 0.000031442 0.000021375 0.000374251 9 1 0.000002140 -0.000001796 -0.000004306 10 1 -0.000009651 -0.000003319 -0.000041590 11 1 -0.000009650 0.000003287 -0.000041599 12 1 0.000002140 0.000001793 -0.000004314 13 1 0.000008368 -0.000009669 0.000066501 14 1 0.000008368 0.000009709 0.000066494 15 16 -0.000098549 0.000000006 0.000054335 16 8 -0.000598513 -0.000000106 -0.000232334 17 8 0.000467666 -0.000000100 -0.000349337 18 1 0.000007201 -0.000035932 0.000031220 19 1 0.000007199 0.000035957 0.000031202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598513 RMS 0.000152175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029299847 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.05414 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738567 -0.709829 -0.141639 2 6 0 0.738496 0.709801 -0.142151 3 6 0 1.942801 1.409309 -0.166198 4 6 0 3.151414 0.697924 -0.184763 5 6 0 3.151485 -0.697739 -0.184259 6 6 0 1.942943 -1.409232 -0.165180 7 6 0 -0.608267 -1.347041 -0.090650 8 6 0 -0.608403 1.346914 -0.091623 9 1 0 1.948310 2.497702 -0.166099 10 1 0 4.094855 1.242567 -0.197770 11 1 0 4.094981 -1.242296 -0.196873 12 1 0 1.948562 -2.497625 -0.164295 13 1 0 -0.826183 -1.915878 -1.018347 14 1 0 -0.826376 1.915058 -1.019732 15 16 0 -1.744626 -0.000030 0.159779 16 8 0 -2.190503 0.000444 1.535379 17 8 0 -2.734194 -0.000461 -0.895448 18 1 0 -0.672269 2.108470 0.712753 19 1 0 -0.672057 -2.108022 0.714277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437524 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179642 4.410249 4.831988 4.242806 14 H 3.179642 2.161392 2.941538 4.242806 4.831987 15 S 2.600176 2.600176 3.961012 4.957525 4.957525 16 O 3.449106 3.449106 4.686627 5.655214 5.655215 17 O 3.623741 3.623741 4.938982 5.969355 5.969355 18 H 3.265464 2.162729 2.846046 4.173216 4.827063 19 H 2.162729 3.265464 4.470384 4.827063 4.173216 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693955 0.000000 9 H 3.906938 4.617773 2.804753 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804753 4.617773 4.995328 4.312392 13 H 2.941538 1.109813 3.398831 5.282408 5.904722 14 H 4.410249 3.398831 1.109813 2.960920 5.034520 15 S 3.961012 1.780018 1.780018 4.470195 5.980922 16 O 4.686627 2.638780 2.638780 5.124559 6.637199 17 O 4.938982 2.642072 2.642072 5.357109 6.976230 18 H 4.470385 3.548255 1.109535 2.791294 4.929941 19 H 2.846046 1.109535 3.548255 5.371600 5.897603 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034520 2.960920 0.000000 14 H 5.904721 5.282407 3.830936 0.000000 15 S 5.980922 4.470195 2.429401 2.429401 0.000000 16 O 6.637199 5.124559 3.472057 3.472057 1.446058 17 O 6.976230 5.357109 2.706368 2.706368 1.446634 18 H 5.897604 5.371600 4.383580 1.750046 2.429301 19 H 4.929941 2.791294 1.750046 4.383580 2.429301 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724981 3.359381 0.000000 19 H 2.724981 3.359381 4.216493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247925 0.6783065 0.6023939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942535460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223365839 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035332 -0.000010912 0.000167519 2 6 0.000035331 0.000011034 0.000167525 3 6 0.000023270 -0.000019832 -0.000044921 4 6 0.000003657 0.000008708 -0.000271586 5 6 0.000003659 -0.000008904 -0.000271557 6 6 0.000023266 0.000019802 -0.000044934 7 6 0.000027692 -0.000019037 0.000344052 8 6 0.000027690 0.000019285 0.000344039 9 1 0.000001796 -0.000001773 -0.000003959 10 1 -0.000010181 -0.000003302 -0.000037993 11 1 -0.000010183 0.000003275 -0.000037987 12 1 0.000001796 0.000001771 -0.000003954 13 1 0.000008001 -0.000007241 0.000063215 14 1 0.000008000 0.000007296 0.000063210 15 16 -0.000089528 0.000000022 0.000049926 16 8 -0.000542421 -0.000000118 -0.000225417 17 8 0.000439596 -0.000000092 -0.000310636 18 1 0.000006615 -0.000034872 0.000026745 19 1 0.000006611 0.000034890 0.000026713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542421 RMS 0.000139678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032094245 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.29849 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739396 -0.709791 -0.135562 2 6 0 0.739325 0.709767 -0.136075 3 6 0 1.943518 1.409260 -0.167831 4 6 0 3.151975 0.697931 -0.194590 5 6 0 3.152045 -0.697753 -0.194086 6 6 0 1.943660 -1.409184 -0.166812 7 6 0 -0.606923 -1.347445 -0.078200 8 6 0 -0.607059 1.347327 -0.079173 9 1 0 1.948993 2.497657 -0.167821 10 1 0 4.095303 1.242571 -0.214162 11 1 0 4.095429 -1.242312 -0.213264 12 1 0 1.949245 -2.497581 -0.166016 13 1 0 -0.824598 -1.925077 -1.000550 14 1 0 -0.824792 1.924271 -1.001940 15 16 0 -1.745238 -0.000030 0.160334 16 8 0 -2.205760 0.000442 1.531150 17 8 0 -2.723550 -0.000464 -0.905350 18 1 0 -0.669733 2.101563 0.732248 19 1 0 -0.669522 -2.101102 0.733765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437483 2.818444 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552869 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183642 4.412901 4.831447 4.239151 14 H 3.183642 2.161297 2.936753 4.239151 4.831447 15 S 2.600908 2.600908 3.962413 4.959417 4.959417 16 O 3.457789 3.457789 4.699768 5.671860 5.671860 17 O 3.617695 3.617695 4.930800 5.959424 5.959424 18 H 3.262277 2.162528 2.849300 4.175484 4.827034 19 H 2.162528 3.262277 4.468052 4.827034 4.175484 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756621 2.694772 0.000000 9 H 3.906845 4.617959 2.804375 0.000000 10 H 3.415204 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312380 2.484883 12 H 1.088411 2.804375 4.617959 4.995238 4.312380 13 H 2.936753 1.109852 3.406595 5.286475 5.904052 14 H 4.412901 3.406595 1.109852 2.952696 5.029180 15 S 3.962413 1.779940 1.779940 4.471406 5.982995 16 O 4.699768 2.638766 2.638766 5.136590 6.655254 17 O 4.930800 2.641713 2.641713 5.349507 6.965604 18 H 4.468052 3.543505 1.109596 2.797274 4.933471 19 H 2.849300 1.109596 3.543505 5.368245 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029180 2.952696 0.000000 14 H 5.904052 5.286475 3.849348 0.000000 15 S 5.982995 4.471406 2.429205 2.429205 0.000000 16 O 6.655254 5.136590 3.467671 3.467671 1.446104 17 O 6.965604 5.349507 2.705405 2.705405 1.446644 18 H 5.897649 5.368245 4.386389 1.750109 2.429093 19 H 4.933471 2.797274 1.750109 4.386389 2.429093 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722561 3.364285 0.000000 19 H 2.722561 3.364285 4.202666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252298 0.6778986 0.6019978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705829344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292931034 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032549 -0.000011142 0.000152169 2 6 0.000032548 0.000011258 0.000152155 3 6 0.000019334 -0.000019570 -0.000041010 4 6 -0.000001350 0.000008634 -0.000246822 5 6 -0.000001350 -0.000008811 -0.000246833 6 6 0.000019334 0.000019542 -0.000041023 7 6 0.000024037 -0.000017122 0.000314055 8 6 0.000024036 0.000017354 0.000314043 9 1 0.000001482 -0.000001753 -0.000003599 10 1 -0.000010642 -0.000003289 -0.000034436 11 1 -0.000010640 0.000003262 -0.000034446 12 1 0.000001483 0.000001750 -0.000003605 13 1 0.000007648 -0.000004870 0.000059894 14 1 0.000007649 0.000004906 0.000059891 15 16 -0.000081383 0.000000003 0.000045657 16 8 -0.000487552 -0.000000094 -0.000217661 17 8 0.000410757 -0.000000075 -0.000273033 18 1 0.000006032 -0.000033751 0.000022311 19 1 0.000006029 0.000033768 0.000022293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487552 RMS 0.000127387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035374947 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.54284 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740203 -0.709756 -0.129496 2 6 0 0.740131 0.709736 -0.130009 3 6 0 1.944159 1.409215 -0.169465 4 6 0 3.152404 0.697937 -0.204403 5 6 0 3.152474 -0.697766 -0.203899 6 6 0 1.944301 -1.409141 -0.168448 7 6 0 -0.605591 -1.347815 -0.065723 8 6 0 -0.605727 1.347706 -0.066697 9 1 0 1.949601 2.497615 -0.169543 10 1 0 4.095574 1.242574 -0.230525 11 1 0 4.095699 -1.242327 -0.229628 12 1 0 1.949853 -2.497540 -0.167740 13 1 0 -0.823040 -1.934218 -0.982618 14 1 0 -0.823235 1.933424 -0.984015 15 16 0 -1.745792 -0.000030 0.160886 16 8 0 -2.220912 0.000440 1.526759 17 8 0 -2.712728 -0.000467 -0.915139 18 1 0 -0.667213 2.094523 0.751724 19 1 0 -0.667001 -2.094047 0.753237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187623 4.415557 4.830943 4.235555 14 H 3.187623 2.161215 2.932022 4.235555 4.830942 15 S 2.601577 2.601577 3.963691 4.961141 4.961141 16 O 3.466376 3.466376 4.712711 5.688229 5.688229 17 O 3.611518 3.611518 4.922381 5.949175 5.949175 18 H 3.259041 2.162338 2.852630 4.177811 4.827018 19 H 2.162338 3.259041 4.465689 4.827018 4.177810 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695521 0.000000 9 H 3.906759 4.618129 2.804027 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804027 4.618129 4.995155 4.312368 13 H 2.932022 1.109887 3.414258 5.290536 5.903424 14 H 4.415557 3.414258 1.109887 2.944536 5.023913 15 S 3.963691 1.779869 1.779869 4.472510 5.984883 16 O 4.712711 2.638760 2.638760 5.148447 6.673001 17 O 4.922381 2.641378 2.641378 5.341689 6.954627 18 H 4.465689 3.538603 1.109653 2.803378 4.937081 19 H 2.852630 1.109653 3.538603 5.364838 5.897707 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023913 2.944536 0.000000 14 H 5.903424 5.290535 3.867643 0.000000 15 S 5.984883 4.472510 2.429024 2.429024 0.000000 16 O 6.673002 5.148448 3.463224 3.463224 1.446150 17 O 6.954627 5.341689 2.704601 2.704601 1.446649 18 H 5.897708 5.364838 4.388961 1.750167 2.428905 19 H 4.937081 2.803378 1.750167 4.388961 2.428905 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720267 3.369207 0.000000 19 H 2.720267 3.369207 4.188571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256253 0.6775271 0.6016371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490150716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356032066 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029903 -0.000011358 0.000137072 2 6 0.000029902 0.000011459 0.000137068 3 6 0.000015790 -0.000019327 -0.000037098 4 6 -0.000005701 0.000008561 -0.000222465 5 6 -0.000005701 -0.000008723 -0.000222442 6 6 0.000015787 0.000019302 -0.000037111 7 6 0.000020480 -0.000015375 0.000284258 8 6 0.000020477 0.000015580 0.000284247 9 1 0.000001203 -0.000001733 -0.000003258 10 1 -0.000011029 -0.000003274 -0.000030956 11 1 -0.000011031 0.000003251 -0.000030953 12 1 0.000001202 0.000001731 -0.000003255 13 1 0.000007310 -0.000002528 0.000056536 14 1 0.000007309 0.000002578 0.000056534 15 16 -0.000073973 0.000000023 0.000041470 16 8 -0.000433913 -0.000000108 -0.000208929 17 8 0.000381071 -0.000000069 -0.000236579 18 1 0.000005459 -0.000032572 0.000017945 19 1 0.000005455 0.000032585 0.000017915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433913 RMS 0.000115286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039263279 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.78719 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740987 -0.709723 -0.123440 2 6 0 0.740916 0.709709 -0.123953 3 6 0 1.944722 1.409174 -0.171103 4 6 0 3.152701 0.697942 -0.214202 5 6 0 3.152771 -0.697778 -0.213698 6 6 0 1.944864 -1.409101 -0.170085 7 6 0 -0.604271 -1.348150 -0.053224 8 6 0 -0.604407 1.348050 -0.054197 9 1 0 1.950134 2.497577 -0.171268 10 1 0 4.095668 1.242577 -0.246860 11 1 0 4.095793 -1.242342 -0.245962 12 1 0 1.950386 -2.497503 -0.169464 13 1 0 -0.821506 -1.943294 -0.964556 14 1 0 -0.821702 1.942515 -0.965959 15 16 0 -1.746288 -0.000030 0.161433 16 8 0 -2.235957 0.000437 1.522206 17 8 0 -2.701729 -0.000470 -0.924813 18 1 0 -0.664708 2.087351 0.771178 19 1 0 -0.664497 -2.086861 0.772685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402470 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490717 2.459535 3.756873 4.281033 3.816294 8 C 2.459535 1.490717 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161147 3.191583 4.418216 4.830474 4.232018 14 H 3.191583 2.161147 2.927346 4.232018 4.830474 15 S 2.602183 2.602183 3.964845 4.962696 4.962696 16 O 3.474864 3.474864 4.725454 5.704320 5.704320 17 O 3.605210 3.605210 4.913725 5.938611 5.938611 18 H 3.255756 2.162160 2.856036 4.180196 4.827015 19 H 2.162160 3.255756 4.463297 4.827015 4.180196 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696200 0.000000 9 H 3.906682 4.618282 2.803711 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618282 4.995081 4.312357 13 H 2.927346 1.109917 3.421817 5.294585 5.902835 14 H 4.418216 3.421817 1.109917 2.936444 5.018720 15 S 3.964845 1.779805 1.779805 4.473507 5.986587 16 O 4.725454 2.638762 2.638762 5.160128 6.690440 17 O 4.913725 2.641068 2.641068 5.333658 6.943299 18 H 4.463297 3.533547 1.109706 2.809606 4.940772 19 H 2.856036 1.109706 3.533547 5.361382 5.897780 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018720 2.936444 0.000000 14 H 5.902836 5.294585 3.885809 0.000000 15 S 5.986587 4.473507 2.428858 2.428858 0.000000 16 O 6.690440 5.160128 3.458721 3.458721 1.446195 17 O 6.943299 5.333658 2.703957 2.703957 1.446651 18 H 5.897779 5.361381 4.391294 1.750221 2.428737 19 H 4.940772 2.809606 1.750220 4.391294 2.428737 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718102 3.374143 0.000000 19 H 2.718102 3.374143 4.174212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259799 0.6771919 0.6013117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295470282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412746911 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027392 -0.000011565 0.000122220 2 6 0.000027392 0.000011658 0.000122210 3 6 0.000012619 -0.000019111 -0.000033198 4 6 -0.000009407 0.000008496 -0.000198422 5 6 -0.000009406 -0.000008639 -0.000198434 6 6 0.000012619 0.000019088 -0.000033211 7 6 0.000017013 -0.000013779 0.000254649 8 6 0.000017012 0.000013965 0.000254641 9 1 0.000000953 -0.000001716 -0.000002902 10 1 -0.000011349 -0.000003263 -0.000027518 11 1 -0.000011348 0.000003241 -0.000027524 12 1 0.000000954 0.000001714 -0.000002907 13 1 0.000006984 -0.000000247 0.000053140 14 1 0.000006985 0.000000278 0.000053140 15 16 -0.000067334 -0.000000002 0.000037351 16 8 -0.000381448 -0.000000080 -0.000199278 17 8 0.000350586 -0.000000051 -0.000201185 18 1 0.000004892 -0.000031334 0.000013621 19 1 0.000004889 0.000031345 0.000013606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381448 RMS 0.000103373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043971167 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.03154 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741749 -0.709695 -0.117393 2 6 0 0.741677 0.709684 -0.117906 3 6 0 1.945209 1.409138 -0.172740 4 6 0 3.152866 0.697946 -0.223987 5 6 0 3.152937 -0.697790 -0.223483 6 6 0 1.945351 -1.409066 -0.171723 7 6 0 -0.602963 -1.348449 -0.040703 8 6 0 -0.603099 1.348359 -0.041677 9 1 0 1.950592 2.497543 -0.172991 10 1 0 4.095586 1.242578 -0.263167 11 1 0 4.095711 -1.242355 -0.262270 12 1 0 1.950844 -2.497470 -0.171188 13 1 0 -0.819997 -1.952302 -0.946368 14 1 0 -0.820194 1.951535 -0.947778 15 16 0 -1.746725 -0.000030 0.161976 16 8 0 -2.250893 0.000435 1.517491 17 8 0 -2.690555 -0.000473 -0.934372 18 1 0 -0.662222 2.080049 0.790603 19 1 0 -0.662012 -2.079544 0.792106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756981 4.281073 3.816222 8 C 2.459661 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 H 2.161093 3.195520 4.420876 4.830041 4.228542 14 H 3.195520 2.161093 2.922727 4.228542 4.830041 15 S 2.602724 2.602724 3.965875 4.964084 4.964084 16 O 3.483250 3.483250 4.737995 5.720129 5.720129 17 O 3.598772 3.598772 4.904834 5.927732 5.927732 18 H 3.252424 2.161994 2.859519 4.182642 4.827027 19 H 2.161994 3.252423 4.460877 4.827027 4.182642 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696809 0.000000 9 H 3.906613 4.618420 2.803428 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803428 4.618420 4.995014 4.312348 13 H 2.922727 1.109942 3.429267 5.298623 5.902287 14 H 4.420876 3.429267 1.109942 2.928425 5.013602 15 S 3.965875 1.779749 1.779749 4.474396 5.988106 16 O 4.737995 2.638774 2.638774 5.171630 6.707567 17 O 4.904834 2.640781 2.640781 5.325414 6.931624 18 H 4.460878 3.528340 1.109755 2.815956 4.944545 19 H 2.859519 1.109755 3.528340 5.357876 5.897867 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013602 2.928425 0.000000 14 H 5.902286 5.298622 3.903838 0.000000 15 S 5.988106 4.474397 2.428707 2.428707 0.000000 16 O 6.707567 5.171630 3.454163 3.454163 1.446239 17 O 6.931624 5.325414 2.703474 2.703473 1.446649 18 H 5.897867 5.357876 4.393384 1.750268 2.428589 19 H 4.944545 2.815957 1.750268 4.393383 2.428589 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716070 3.379090 0.000000 19 H 2.716070 3.379090 4.159593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262943 0.6768930 0.6010215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121782849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463146275 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025015 -0.000011759 0.000107591 2 6 0.000025025 0.000011839 0.000107585 3 6 0.000009821 -0.000018910 -0.000029315 4 6 -0.000012483 0.000008417 -0.000174724 5 6 -0.000012472 -0.000008550 -0.000174712 6 6 0.000009818 0.000018898 -0.000029330 7 6 0.000013634 -0.000012348 0.000225210 8 6 0.000013635 0.000012504 0.000225197 9 1 0.000000736 -0.000001702 -0.000002562 10 1 -0.000011599 -0.000003250 -0.000024140 11 1 -0.000011605 0.000003234 -0.000024125 12 1 0.000000734 0.000001697 -0.000002563 13 1 0.000006670 0.000002003 0.000049707 14 1 0.000006668 -0.000001956 0.000049710 15 16 -0.000061445 0.000000016 0.000033272 16 8 -0.000330122 -0.000000094 -0.000188673 17 8 0.000319297 -0.000000047 -0.000166828 18 1 0.000004338 -0.000030035 0.000009365 19 1 0.000004333 0.000030043 0.000009337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330122 RMS 0.000091642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049790123 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.27589 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742488 -0.709669 -0.111353 2 6 0 0.742416 0.709663 -0.111866 3 6 0 1.945618 1.409105 -0.174378 4 6 0 3.152900 0.697950 -0.233759 5 6 0 3.152971 -0.697800 -0.233255 6 6 0 1.945760 -1.409035 -0.173360 7 6 0 -0.601668 -1.348713 -0.028163 8 6 0 -0.601804 1.348632 -0.029137 9 1 0 1.950976 2.497513 -0.174714 10 1 0 4.095328 1.242579 -0.279450 11 1 0 4.095453 -1.242368 -0.278552 12 1 0 1.951228 -2.497442 -0.172910 13 1 0 -0.818512 -1.961236 -0.928059 14 1 0 -0.818710 1.960483 -0.929474 15 16 0 -1.747103 -0.000029 0.162514 16 8 0 -2.265716 0.000432 1.512615 17 8 0 -2.679208 -0.000476 -0.943812 18 1 0 -0.659755 2.072619 0.809993 19 1 0 -0.659546 -2.072100 0.811490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199433 4.423534 4.829641 4.225127 14 H 3.199433 2.161053 2.918167 4.225127 4.829642 15 S 2.603201 2.603201 3.966781 4.965304 4.965304 16 O 3.491533 3.491533 4.750331 5.735656 5.735656 17 O 3.592206 3.592206 4.895709 5.916541 5.916541 18 H 3.249044 2.161841 2.863077 4.185149 4.827055 19 H 2.161841 3.249044 4.458431 4.827056 4.185149 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697346 0.000000 9 H 3.906551 4.618541 2.803178 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803178 4.618541 4.994955 4.312340 13 H 2.918167 1.109963 3.436605 5.302644 5.901775 14 H 4.423534 3.436605 1.109963 2.920483 5.008561 15 S 3.966781 1.779699 1.779699 4.475179 5.989441 16 O 4.750330 2.638796 2.638796 5.182951 6.724381 17 O 4.895709 2.640517 2.640517 5.316960 6.919603 18 H 4.458431 3.522981 1.109799 2.822428 4.948400 19 H 2.863076 1.109799 3.522981 5.354324 5.897972 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008561 2.920483 0.000000 14 H 5.901775 5.302644 3.921720 0.000000 15 S 5.989441 4.475179 2.428572 2.428573 0.000000 16 O 6.724381 5.182950 3.449555 3.449555 1.446282 17 O 6.919603 5.316960 2.703150 2.703150 1.446644 18 H 5.897972 5.354324 4.395227 1.750311 2.428462 19 H 4.948400 2.822427 1.750311 4.395227 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714175 3.384043 0.000000 19 H 2.714175 3.384043 4.144719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265692 0.6766303 0.6007664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969073055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507293489 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022777 -0.000011929 0.000093168 2 6 0.000022775 0.000012000 0.000093152 3 6 0.000007400 -0.000018741 -0.000025452 4 6 -0.000014934 0.000008365 -0.000151289 5 6 -0.000014934 -0.000008473 -0.000151296 6 6 0.000007401 0.000018722 -0.000025472 7 6 0.000010344 -0.000011079 0.000195911 8 6 0.000010344 0.000011223 0.000195905 9 1 0.000000544 -0.000001687 -0.000002225 10 1 -0.000011790 -0.000003242 -0.000020783 11 1 -0.000011788 0.000003225 -0.000020791 12 1 0.000000546 0.000001686 -0.000002226 13 1 0.000006361 0.000004189 0.000046235 14 1 0.000006363 -0.000004164 0.000046237 15 16 -0.000056288 -0.000000002 0.000029271 16 8 -0.000279885 -0.000000067 -0.000177144 17 8 0.000287187 -0.000000031 -0.000133488 18 1 0.000003789 -0.000028680 0.000005150 19 1 0.000003788 0.000028685 0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287187 RMS 0.000080100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057191022 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.52024 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743204 -0.709646 -0.105319 2 6 0 0.743133 0.709645 -0.105832 3 6 0 1.945951 1.409077 -0.176015 4 6 0 3.152803 0.697952 -0.243517 5 6 0 3.152873 -0.697810 -0.243013 6 6 0 1.946093 -1.409008 -0.174998 7 6 0 -0.600385 -1.348941 -0.015606 8 6 0 -0.600522 1.348869 -0.016580 9 1 0 1.951284 2.497487 -0.176435 10 1 0 4.094894 1.242579 -0.295707 11 1 0 4.095020 -1.242379 -0.294810 12 1 0 1.951536 -2.497417 -0.174632 13 1 0 -0.817049 -1.970094 -0.909631 14 1 0 -0.817248 1.969353 -0.911054 15 16 0 -1.747423 -0.000029 0.163048 16 8 0 -2.280424 0.000430 1.507578 17 8 0 -2.667689 -0.000479 -0.953134 18 1 0 -0.657310 2.065064 0.829341 19 1 0 -0.657101 -2.064530 0.830834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816103 8 C 2.459870 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203320 4.426190 4.829275 4.221773 14 H 3.203319 2.161026 2.913667 4.221773 4.829275 15 S 2.603613 2.603613 3.967562 4.966355 4.966355 16 O 3.499710 3.499710 4.762459 5.750898 5.750898 17 O 3.585513 3.585513 4.886352 5.905040 5.905040 18 H 3.245619 2.161700 2.866710 4.187718 4.827102 19 H 2.161700 3.245619 4.455959 4.827101 4.187718 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697810 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.913667 1.109979 3.443826 5.306648 5.901301 14 H 4.426189 3.443826 1.109979 2.912621 5.003598 15 S 3.967563 1.779656 1.779656 4.475854 5.990593 16 O 4.762459 2.638829 2.638829 5.194088 6.740879 17 O 4.886352 2.640275 2.640275 5.308296 6.907238 18 H 4.455960 3.517472 1.109839 2.829017 4.952339 19 H 2.866710 1.109839 3.517471 5.350726 5.898095 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003598 2.912620 0.000000 14 H 5.901301 5.306648 3.939447 0.000000 15 S 5.990593 4.475854 2.428454 2.428454 0.000000 16 O 6.740879 5.194088 3.444898 3.444898 1.446323 17 O 6.907238 5.308296 2.702988 2.702988 1.446635 18 H 5.898095 5.350726 4.396821 1.750348 2.428354 19 H 4.952339 2.829018 1.750348 4.396821 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712419 3.388998 0.000000 19 H 2.712419 3.388999 4.129594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268051 0.6764038 0.6005465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837311020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545244384 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020653 -0.000012068 0.000078897 2 6 0.000020654 0.000012124 0.000078889 3 6 0.000005363 -0.000018590 -0.000021617 4 6 -0.000016792 0.000008323 -0.000128134 5 6 -0.000016792 -0.000008419 -0.000128117 6 6 0.000005360 0.000018576 -0.000021620 7 6 0.000007127 -0.000009968 0.000166753 8 6 0.000007124 0.000010088 0.000166744 9 1 0.000000386 -0.000001675 -0.000001887 10 1 -0.000011910 -0.000003233 -0.000017483 11 1 -0.000011912 0.000003219 -0.000017480 12 1 0.000000385 0.000001674 -0.000001888 13 1 0.000006068 0.000006343 0.000042720 14 1 0.000006066 -0.000006302 0.000042725 15 16 -0.000051888 0.000000017 0.000025384 16 8 -0.000230663 -0.000000082 -0.000164762 17 8 0.000254270 -0.000000028 -0.000101104 18 1 0.000003253 -0.000027269 0.000001003 19 1 0.000003248 0.000027269 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254270 RMS 0.000068765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066937513 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.76459 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697502 -0.732996 -0.667195 2 6 0 0.697308 0.732438 -0.667575 3 6 0 1.846127 1.414291 -0.077997 4 6 0 2.895796 0.725474 0.426379 5 6 0 2.895935 -0.724881 0.426873 6 6 0 1.846415 -1.414237 -0.077058 7 6 0 -0.429211 -1.422357 -1.023442 8 6 0 -0.429653 1.421347 -1.024088 9 1 0 1.827938 2.504168 -0.078560 10 1 0 3.763359 1.231936 0.848261 11 1 0 3.763563 -1.230888 0.849166 12 1 0 1.828395 -2.504116 -0.076837 13 1 0 -1.142282 -1.089803 -1.772238 14 1 0 -1.142306 1.088387 -1.773120 15 16 0 -1.775404 0.000038 0.359304 16 8 0 -1.376489 0.000867 1.724052 17 8 0 -3.084358 -0.000172 -0.201673 18 1 0 -0.544517 2.475373 -0.799190 19 1 0 -0.543701 -2.476315 -0.798081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465434 0.000000 3 C 2.505461 1.460244 0.000000 4 C 2.855790 2.455633 1.353022 0.000000 5 C 2.455637 2.855793 2.435784 1.450355 0.000000 6 C 1.460257 2.505467 2.828527 2.435777 1.353015 7 C 1.368069 2.457402 3.757339 4.215546 3.694114 8 C 2.457447 1.368115 2.464612 3.694145 4.215580 9 H 3.479024 2.182726 1.090029 2.135190 3.438435 10 H 3.944242 3.456577 2.137050 1.089566 2.181542 11 H 3.456584 3.944245 3.396051 2.181541 1.089566 12 H 2.182729 3.479024 3.918447 3.438433 2.135191 13 H 2.175601 2.815126 4.251062 4.943200 4.612640 14 H 2.815209 2.175571 3.451143 4.612567 4.943207 15 S 2.776023 2.775823 3.912395 4.727670 4.727735 16 O 3.249316 3.248955 3.953530 4.523431 4.523603 17 O 3.880233 3.880048 5.130856 6.056670 6.056746 18 H 3.442915 2.144126 2.713153 4.049682 4.856085 19 H 2.144033 3.442851 4.622403 4.856016 4.049583 6 7 8 9 10 6 C 0.000000 7 C 2.464585 0.000000 8 C 3.757377 2.843705 0.000000 9 H 3.918448 4.626567 2.676423 0.000000 10 H 3.396045 5.303412 4.595967 2.494679 0.000000 11 H 2.137046 4.595940 5.303441 4.307895 2.462824 12 H 1.090028 2.676387 4.626589 5.008284 4.307897 13 H 3.451261 1.086167 2.715409 4.960583 6.026840 14 H 4.251141 2.715577 1.086179 3.701124 5.563972 15 S 3.912564 2.397380 2.396860 4.409815 5.695133 16 O 3.953938 3.235989 3.235202 4.447952 5.357292 17 O 5.131045 3.122134 3.121624 5.515208 7.036453 18 H 4.622455 3.905878 1.083855 2.479653 4.776822 19 H 2.713031 1.083846 3.905874 5.563056 5.917122 11 12 13 14 15 11 H 0.000000 12 H 2.494687 0.000000 13 H 5.564079 3.701296 0.000000 14 H 6.026854 4.960697 2.178190 0.000000 15 S 5.695199 4.410031 2.476301 2.476398 0.000000 16 O 5.357497 4.448531 3.669939 3.669843 1.421854 17 O 7.036543 5.515475 2.725001 2.725063 1.424098 18 H 5.917178 5.563076 3.743611 1.797114 2.997411 19 H 4.776718 2.479477 1.797135 3.743811 2.998158 16 17 18 19 16 O 0.000000 17 O 2.573952 0.000000 18 H 3.630717 3.596684 0.000000 19 H 3.631958 3.597488 4.951687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899225 0.6992990 0.6532243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4209847424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= -0.014244 -0.000014 -0.026970 Rot= 0.999997 -0.000012 0.002405 0.000001 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376846067041E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.75D-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 0.000107715 -0.000152883 -0.000152540 2 6 0.000102644 0.000176900 -0.000162033 3 6 -0.000010314 0.000133269 0.000083755 4 6 0.000056281 -0.000025337 0.000108730 5 6 0.000057083 0.000027772 0.000116496 6 6 -0.000010807 -0.000134740 0.000071443 7 6 0.001506022 -0.001503211 -0.002333663 8 6 0.001530131 0.001491156 -0.002347861 9 1 0.000016235 0.000009523 0.000023164 10 1 -0.000001373 -0.000008454 0.000015307 11 1 -0.000001236 0.000008430 0.000014988 12 1 0.000018121 -0.000009808 0.000021409 13 1 0.000094231 -0.000115118 0.000229942 14 1 0.000084015 0.000108501 0.000241530 15 16 -0.003892925 0.000002907 0.004228850 16 8 0.000240939 -0.000001701 0.000991702 17 8 -0.000431800 -0.000001188 -0.000400259 18 1 0.000272287 0.000141392 -0.000374420 19 1 0.000262750 -0.000147408 -0.000376540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004228850 RMS 0.000985033 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 = 0.000004270 at pt 20 Maximum DWI gradient std dev = 0.050706647 at pt 27 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.24429 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696144 -0.735147 -0.668753 2 6 0 0.695972 0.734607 -0.669166 3 6 0 1.847127 1.414836 -0.076983 4 6 0 2.895598 0.726257 0.426827 5 6 0 2.895731 -0.725661 0.427323 6 6 0 1.847414 -1.414770 -0.076078 7 6 0 -0.417707 -1.430645 -1.036421 8 6 0 -0.418093 1.429634 -1.037133 9 1 0 1.828844 2.504807 -0.077214 10 1 0 3.763553 1.231594 0.849283 11 1 0 3.763757 -1.230550 0.850167 12 1 0 1.829336 -2.504744 -0.075589 13 1 0 -1.147583 -1.089309 -1.764102 14 1 0 -1.147789 1.087804 -1.764787 15 16 0 -1.783889 0.000036 0.368565 16 8 0 -1.375548 0.000856 1.728544 17 8 0 -3.086375 -0.000178 -0.203379 18 1 0 -0.527790 2.486180 -0.822340 19 1 0 -0.527161 -2.487106 -0.821108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469754 0.000000 3 C 2.509458 1.462378 0.000000 4 C 2.858950 2.457564 1.351760 0.000000 5 C 2.457571 2.858952 2.436312 1.451918 0.000000 6 C 1.462386 2.509460 2.829606 2.436309 1.351759 7 C 1.363657 2.462412 3.761217 4.215603 3.690314 8 C 2.462419 1.363673 2.460351 3.690320 4.215608 9 H 3.482848 2.183441 1.090125 2.134306 3.439292 10 H 3.947341 3.458719 2.136407 1.089578 2.182204 11 H 3.458727 3.947343 3.395753 2.182203 1.089578 12 H 2.183447 3.482850 3.919621 3.439289 2.134305 13 H 2.173603 2.815005 4.252693 4.944063 4.613347 14 H 2.815055 2.173613 3.453282 4.613336 4.944093 15 S 2.786949 2.786788 3.922301 4.735861 4.735919 16 O 3.252790 3.252476 3.955364 4.523645 4.523807 17 O 3.881263 3.881111 5.133974 6.058785 6.058853 18 H 3.449428 2.142211 2.709902 4.046892 4.857785 19 H 2.142206 3.449431 4.627755 4.857811 4.046907 6 7 8 9 10 6 C 0.000000 7 C 2.460342 0.000000 8 C 3.761221 2.860280 0.000000 9 H 3.919621 4.631939 2.669488 0.000000 10 H 3.395751 5.303427 4.591726 2.494508 0.000000 11 H 2.136408 4.591720 5.303428 4.307762 2.462144 12 H 1.090125 2.669473 4.631937 5.009552 4.307762 13 H 3.453311 1.085703 2.721345 4.962095 6.027905 14 H 4.252747 2.721420 1.085719 3.703532 5.565548 15 S 3.922466 2.426373 2.425930 4.418646 5.702801 16 O 3.955774 3.257559 3.256854 4.449569 5.357069 17 O 5.134155 3.140380 3.139943 5.518175 7.038955 18 H 4.627733 3.924216 1.083725 2.471697 4.773253 19 H 2.709904 1.083720 3.924209 5.569860 5.918544 11 12 13 14 15 11 H 0.000000 12 H 2.494510 0.000000 13 H 5.565574 3.703590 0.000000 14 H 6.027938 4.962164 2.177113 0.000000 15 S 5.702864 4.418890 2.477867 2.477711 0.000000 16 O 5.357272 4.450193 3.665925 3.665610 1.419960 17 O 7.039040 5.518460 2.716795 2.716581 1.422530 18 H 5.918508 5.569830 3.749024 1.796681 3.029348 19 H 4.773267 2.471677 1.796663 3.749092 3.029944 16 17 18 19 16 O 0.000000 17 O 2.580554 0.000000 18 H 3.660948 3.620974 0.000000 19 H 3.662027 3.621598 4.973286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745312 0.6972758 0.6517481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1138327633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000259 -0.000001 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318133960445E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.03D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052230 -0.000355999 -0.000335328 2 6 -0.000049917 0.000356223 -0.000337096 3 6 0.000142148 0.000161006 0.000192715 4 6 0.000023449 0.000083403 0.000165789 5 6 0.000023309 -0.000083114 0.000163894 6 6 0.000142040 -0.000160268 0.000190794 7 6 0.002752491 -0.002287749 -0.003669036 8 6 0.002754677 0.002288894 -0.003680458 9 1 0.000021050 0.000013984 0.000035439 10 1 0.000002264 -0.000010791 0.000025056 11 1 0.000002323 0.000010737 0.000024708 12 1 0.000021155 -0.000013922 0.000034956 13 1 0.000010163 -0.000082085 0.000244284 14 1 0.000012899 0.000083571 0.000246642 15 16 -0.006243521 -0.000001360 0.006828640 16 8 0.000332866 -0.000001013 0.001653759 17 8 -0.000711973 -0.000000978 -0.000609871 18 1 0.000408655 0.000217058 -0.000588349 19 1 0.000408151 -0.000217598 -0.000586539 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828640 RMS 0.001589213 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 = 0.000003106 at pt 14 Maximum DWI gradient std dev = 0.030181555 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.48856 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695175 -0.736964 -0.670251 2 6 0 0.695008 0.736425 -0.670669 3 6 0 1.848051 1.415284 -0.076103 4 6 0 2.895493 0.726884 0.427367 5 6 0 2.895626 -0.726287 0.427857 6 6 0 1.848337 -1.415216 -0.075205 7 6 0 -0.406559 -1.438560 -1.049612 8 6 0 -0.406929 1.437553 -1.050354 9 1 0 1.829652 2.505334 -0.075770 10 1 0 3.763684 1.231277 0.850478 11 1 0 3.763890 -1.230235 0.851349 12 1 0 1.830146 -2.505268 -0.074160 13 1 0 -1.151645 -1.089613 -1.757422 14 1 0 -1.151844 1.088110 -1.758111 15 16 0 -1.792462 0.000035 0.377978 16 8 0 -1.374715 0.000854 1.733236 17 8 0 -3.088395 -0.000181 -0.205018 18 1 0 -0.510343 2.496826 -0.846914 19 1 0 -0.509731 -2.497750 -0.845633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473389 0.000000 3 C 2.512828 1.464195 0.000000 4 C 2.861646 2.459250 1.350745 0.000000 5 C 2.459256 2.861645 2.436743 1.453171 0.000000 6 C 1.464202 2.512828 2.830501 2.436742 1.350745 7 C 1.360136 2.467307 3.765024 4.215941 3.687096 8 C 2.467314 1.360149 2.456541 3.687100 4.215944 9 H 3.486107 2.184115 1.090205 2.133553 3.439959 10 H 3.949979 3.460570 2.135899 1.089583 2.182703 11 H 3.460577 3.949978 3.395494 2.182702 1.089583 12 H 2.184120 3.486106 3.920594 3.439957 2.133552 13 H 2.171877 2.815239 4.254353 4.944926 4.613877 14 H 2.815282 2.171882 3.454788 4.613863 4.944948 15 S 2.798265 2.798113 3.932232 4.744225 4.744281 16 O 3.256619 3.256313 3.957340 4.524057 4.524220 17 O 3.882614 3.882467 5.136988 6.060977 6.061045 18 H 3.455703 2.140781 2.706640 4.044280 4.859437 19 H 2.140777 3.455705 4.632834 4.859460 4.044295 6 7 8 9 10 6 C 0.000000 7 C 2.456536 0.000000 8 C 3.765027 2.876113 0.000000 9 H 3.920594 4.637165 2.663130 0.000000 10 H 3.395493 5.303706 4.587998 2.494321 0.000000 11 H 2.135899 4.587995 5.303706 4.307586 2.461512 12 H 1.090204 2.663122 4.637165 5.010602 4.307586 13 H 3.454817 1.085317 2.727841 4.963842 6.028942 14 H 4.254397 2.727907 1.085324 3.705146 5.566655 15 S 3.932394 2.455259 2.454850 4.427427 5.710514 16 O 3.957749 3.279251 3.278579 4.451167 5.356897 17 O 5.137168 3.158246 3.157836 5.521004 7.041416 18 H 4.632815 3.941969 1.083579 2.463799 4.769702 19 H 2.706644 1.083576 3.941965 5.576401 5.919841 11 12 13 14 15 11 H 0.000000 12 H 2.494322 0.000000 13 H 5.566682 3.705203 0.000000 14 H 6.028967 4.963901 2.177723 0.000000 15 S 5.710577 4.427669 2.481513 2.481365 0.000000 16 O 5.357104 4.451793 3.663819 3.663509 1.418181 17 O 7.041502 5.521289 2.710686 2.710480 1.421030 18 H 5.919809 5.576377 3.755375 1.796187 3.062378 19 H 4.769715 2.463788 1.796180 3.755438 3.062932 16 17 18 19 16 O 0.000000 17 O 2.587185 0.000000 18 H 3.692450 3.646015 0.000000 19 H 3.693479 3.646608 4.994577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592988 0.6951667 0.6502755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8016727713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000301 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238057344308E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082014 -0.000411410 -0.000428986 2 6 -0.000080912 0.000412151 -0.000430770 3 6 0.000209500 0.000147665 0.000219344 4 6 0.000027006 0.000103883 0.000217783 5 6 0.000027125 -0.000103803 0.000216071 6 6 0.000209263 -0.000147036 0.000217570 7 6 0.003400634 -0.002603091 -0.004493894 8 6 0.003405223 0.002603909 -0.004503112 9 1 0.000023172 0.000012997 0.000042736 10 1 0.000000653 -0.000010540 0.000036740 11 1 0.000000725 0.000010493 0.000036384 12 1 0.000023210 -0.000012933 0.000042392 13 1 0.000007466 -0.000090190 0.000218243 14 1 0.000007604 0.000090240 0.000218165 15 16 -0.007665029 -0.000001182 0.008440023 16 8 0.000332549 -0.000000300 0.002129279 17 8 -0.000876079 -0.000000771 -0.000699596 18 1 0.000515188 0.000253106 -0.000739759 19 1 0.000514717 -0.000253190 -0.000738613 ------------------------------------------------------------------- Cartesian Forces: Max 0.008440023 RMS 0.001946720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016392287 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.73286 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694541 -0.738466 -0.671706 2 6 0 0.694376 0.737929 -0.672130 3 6 0 1.848918 1.415621 -0.075360 4 6 0 2.895468 0.727373 0.428002 5 6 0 2.895602 -0.726776 0.428487 6 6 0 1.849203 -1.415551 -0.074466 7 6 0 -0.395721 -1.445963 -1.063013 8 6 0 -0.396079 1.444958 -1.063780 9 1 0 1.830398 2.505732 -0.074308 10 1 0 3.763712 1.231007 0.851901 11 1 0 3.763920 -1.229966 0.852759 12 1 0 1.830892 -2.505665 -0.072709 13 1 0 -1.154298 -1.090638 -1.752471 14 1 0 -1.154496 1.089132 -1.753166 15 16 0 -1.801100 0.000034 0.387536 16 8 0 -1.374073 0.000854 1.738174 17 8 0 -3.090414 -0.000182 -0.206540 18 1 0 -0.492126 2.507098 -0.872772 19 1 0 -0.491528 -2.508023 -0.871455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476395 0.000000 3 C 2.515613 1.465731 0.000000 4 C 2.863935 2.460733 1.349936 0.000000 5 C 2.460738 2.863933 2.437062 1.454149 0.000000 6 C 1.465737 2.515612 2.831173 2.437062 1.349935 7 C 1.357329 2.471939 3.768624 4.216449 3.684374 8 C 2.471945 1.357340 2.453130 3.684376 4.216450 9 H 3.488822 2.184735 1.090269 2.132898 3.440432 10 H 3.952216 3.462169 2.135493 1.089580 2.183073 11 H 3.462175 3.952214 3.395257 2.183072 1.089580 12 H 2.184739 3.488821 3.921328 3.440431 2.132897 13 H 2.170319 2.815740 4.255978 4.945729 4.614181 14 H 2.815778 2.170325 3.455738 4.614171 4.945748 15 S 2.809911 2.809766 3.942181 4.752727 4.752783 16 O 3.260871 3.260571 3.959563 4.524750 4.524914 17 O 3.884241 3.884098 5.139914 6.063231 6.063299 18 H 3.461545 2.139627 2.703271 4.041687 4.860855 19 H 2.139624 3.461546 4.637503 4.860876 4.041701 6 7 8 9 10 6 C 0.000000 7 C 2.453127 0.000000 8 C 3.768626 2.890921 0.000000 9 H 3.921329 4.642094 2.657347 0.000000 10 H 3.395257 5.304144 4.584699 2.494091 0.000000 11 H 2.135493 4.584697 5.304143 4.307366 2.460973 12 H 1.090269 2.657344 4.642094 5.011397 4.307367 13 H 3.455762 1.084918 2.734674 4.965735 6.029893 14 H 4.256017 2.734732 1.084925 3.706064 5.567339 15 S 3.942340 2.483967 2.483588 4.436170 5.718222 16 O 3.959972 3.301076 3.300432 4.452879 5.356826 17 O 5.140091 3.175721 3.175332 5.523720 7.043803 18 H 4.637488 3.958810 1.083444 2.455944 4.766032 19 H 2.703277 1.083441 3.958807 5.582519 5.920926 11 12 13 14 15 11 H 0.000000 12 H 2.494092 0.000000 13 H 5.567361 3.706112 0.000000 14 H 6.029915 4.965787 2.179770 0.000000 15 S 5.718285 4.436408 2.487478 2.487336 0.000000 16 O 5.357037 4.453508 3.663913 3.663607 1.416536 17 O 7.043890 5.524003 2.706944 2.706740 1.419598 18 H 5.920898 5.582500 3.762452 1.795676 3.096314 19 H 4.766045 2.455940 1.795670 3.762508 3.096835 16 17 18 19 16 O 0.000000 17 O 2.593789 0.000000 18 H 3.725067 3.671705 0.000000 19 H 3.726059 3.672273 5.015121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442809 0.6929708 0.6488197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4868169560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146234033161E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049326 -0.000396483 -0.000487020 2 6 -0.000048412 0.000397169 -0.000488637 3 6 0.000242376 0.000114178 0.000209972 4 6 0.000039498 0.000096442 0.000265107 5 6 0.000039693 -0.000096453 0.000263476 6 6 0.000242131 -0.000113631 0.000208435 7 6 0.003695061 -0.002622780 -0.004942993 8 6 0.003698959 0.002623011 -0.004951584 9 1 0.000022823 0.000010091 0.000045943 10 1 -0.000001855 -0.000009289 0.000046893 11 1 -0.000001772 0.000009243 0.000046551 12 1 0.000022836 -0.000010028 0.000045651 13 1 0.000020836 -0.000097019 0.000166762 14 1 0.000020993 0.000097052 0.000166624 15 16 -0.008396124 -0.000000987 0.009320591 16 8 0.000253797 0.000000209 0.002442201 17 8 -0.000956353 -0.000000588 -0.000693998 18 1 0.000577613 0.000255202 -0.000832510 19 1 0.000577225 -0.000255339 -0.000831464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009320591 RMS 0.002128727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011099115 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.97718 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694211 -0.739702 -0.673180 2 6 0 0.694049 0.739166 -0.673608 3 6 0 1.849751 1.415850 -0.074733 4 6 0 2.895508 0.727754 0.428737 5 6 0 2.895643 -0.727156 0.429218 6 6 0 1.850036 -1.415779 -0.073843 7 6 0 -0.385132 -1.452780 -1.076624 8 6 0 -0.385480 1.451776 -1.077413 9 1 0 1.831085 2.506010 -0.072855 10 1 0 3.763642 1.230785 0.853551 11 1 0 3.763853 -1.229745 0.854398 12 1 0 1.831580 -2.505940 -0.071264 13 1 0 -1.155688 -1.092099 -1.749194 14 1 0 -1.155883 1.090590 -1.749895 15 16 0 -1.809778 0.000033 0.397226 16 8 0 -1.373683 0.000855 1.743364 17 8 0 -3.092430 -0.000183 -0.207900 18 1 0 -0.473405 2.516783 -0.899636 19 1 0 -0.472818 -2.517711 -0.898286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478867 0.000000 3 C 2.517899 1.467038 0.000000 4 C 2.865895 2.462056 1.349284 0.000000 5 C 2.462060 2.865893 2.437280 1.454910 0.000000 6 C 1.467043 2.517898 2.831629 2.437279 1.349283 7 C 1.355075 2.476223 3.771940 4.217041 3.682061 8 C 2.476229 1.355084 2.450085 3.682062 4.217042 9 H 3.491062 2.185291 1.090321 2.132319 3.440745 10 H 3.954128 3.463569 2.135167 1.089571 2.183350 11 H 3.463573 3.954126 3.395033 2.183349 1.089570 12 H 2.185294 3.491061 3.921834 3.440744 2.132319 13 H 2.168897 2.816370 4.257498 4.946457 4.614319 14 H 2.816404 2.168903 3.456270 4.614311 4.946474 15 S 2.821868 2.821729 3.952144 4.761333 4.761388 16 O 3.265623 3.265329 3.962098 4.525773 4.525939 17 O 3.886133 3.885993 5.142766 6.065526 6.065594 18 H 3.466886 2.138682 2.699921 4.039155 4.862045 19 H 2.138679 3.466887 4.641710 4.862063 4.039168 6 7 8 9 10 6 C 0.000000 7 C 2.450084 0.000000 8 C 3.771942 2.904556 0.000000 9 H 3.921834 4.646632 2.652114 0.000000 10 H 3.395033 5.304661 4.581776 2.493833 0.000000 11 H 2.135167 4.581776 5.304660 4.307117 2.460531 12 H 1.090321 2.652113 4.646634 5.011951 4.307118 13 H 3.456290 1.084526 2.741498 4.967627 6.030744 14 H 4.257533 2.741548 1.084532 3.706462 5.567703 15 S 3.952299 2.512473 2.512120 4.444860 5.725906 16 O 3.962506 3.323044 3.322424 4.454772 5.356922 17 O 5.142942 3.192834 3.192463 5.526323 7.046112 18 H 4.641697 3.974487 1.083317 2.448338 4.762355 19 H 2.699928 1.083315 3.974487 5.588120 5.921803 11 12 13 14 15 11 H 0.000000 12 H 2.493833 0.000000 13 H 5.567721 3.706503 0.000000 14 H 6.030764 4.967673 2.182690 0.000000 15 S 5.725970 4.445096 2.495537 2.495401 0.000000 16 O 5.357137 4.455403 3.666064 3.665763 1.415014 17 O 7.046200 5.526606 2.705335 2.705134 1.418230 18 H 5.921779 5.588104 3.769786 1.795200 3.130779 19 H 4.762367 2.448337 1.795195 3.769835 3.131270 16 17 18 19 16 O 0.000000 17 O 2.600293 0.000000 18 H 3.758436 3.697690 0.000000 19 H 3.759395 3.698236 5.034494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295118 0.6906907 0.6473869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1709809376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493204058444E-03 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016451 -0.000349532 -0.000532908 2 6 0.000017239 0.000350171 -0.000534388 3 6 0.000255970 0.000074841 0.000184480 4 6 0.000052873 0.000078759 0.000306959 5 6 0.000053109 -0.000078801 0.000305435 6 6 0.000255752 -0.000074372 0.000183109 7 6 0.003760397 -0.002452893 -0.005130694 8 6 0.003763765 0.002452634 -0.005138478 9 1 0.000021296 0.000006591 0.000046044 10 1 -0.000004610 -0.000007593 0.000055289 11 1 -0.000004526 0.000007552 0.000054964 12 1 0.000021301 -0.000006535 0.000045781 13 1 0.000042284 -0.000097892 0.000107592 14 1 0.000042407 0.000097895 0.000107438 15 16 -0.008636154 -0.000000815 0.009677634 16 8 0.000117985 0.000000590 0.002632552 17 8 -0.000979700 -0.000000401 -0.000619884 18 1 0.000602252 0.000234599 -0.000875945 19 1 0.000601908 -0.000234797 -0.000874979 ------------------------------------------------------------------- Cartesian Forces: Max 0.009677634 RMS 0.002189489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008589526 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22149 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694180 -0.740713 -0.674738 2 6 0 0.694019 0.740178 -0.675170 3 6 0 1.850568 1.415982 -0.074206 4 6 0 2.895598 0.728050 0.429583 5 6 0 2.895733 -0.727453 0.430060 6 6 0 1.850852 -1.415909 -0.073320 7 6 0 -0.374747 -1.458951 -1.090454 8 6 0 -0.375086 1.457945 -1.091263 9 1 0 1.831722 2.506180 -0.071430 10 1 0 3.763477 1.230611 0.855437 11 1 0 3.763691 -1.229572 0.856275 12 1 0 1.832217 -2.506108 -0.069847 13 1 0 -1.155917 -1.093728 -1.747539 14 1 0 -1.156111 1.092216 -1.748246 15 16 0 -1.818473 0.000032 0.407035 16 8 0 -1.373613 0.000857 1.748815 17 8 0 -3.094443 -0.000184 -0.209056 18 1 0 -0.454455 2.525703 -0.927231 19 1 0 -0.453877 -2.526636 -0.925851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480891 0.000000 3 C 2.519763 1.468153 0.000000 4 C 2.867583 2.463245 1.348755 0.000000 5 C 2.463248 2.867581 2.437410 1.455503 0.000000 6 C 1.468157 2.519761 2.831891 2.437410 1.348755 7 C 1.353252 2.480099 3.774920 4.217658 3.680094 8 C 2.480105 1.353259 2.447387 3.680094 4.217659 9 H 3.492892 2.185779 1.090364 2.131805 3.440929 10 H 3.955772 3.464802 2.134905 1.089556 2.183561 11 H 3.464806 3.955770 3.394817 2.183560 1.089556 12 H 2.185782 3.492890 3.922135 3.440928 2.131804 13 H 2.167575 2.816993 4.258831 4.947071 4.614322 14 H 2.817024 2.167581 3.456495 4.614315 4.947086 15 S 2.834142 2.834008 3.962117 4.770008 4.770063 16 O 3.270979 3.270688 3.965013 4.527178 4.527346 17 O 3.888304 3.888167 5.145566 6.067848 6.067916 18 H 3.471683 2.137902 2.696713 4.036750 4.863026 19 H 2.137900 3.471683 4.645429 4.863041 4.036762 6 7 8 9 10 6 C 0.000000 7 C 2.447387 0.000000 8 C 3.774923 2.916896 0.000000 9 H 3.922136 4.650717 2.647425 0.000000 10 H 3.394818 5.305198 4.579195 2.493559 0.000000 11 H 2.134905 4.579196 5.305198 4.306852 2.460182 12 H 1.090364 2.647426 4.650720 5.012288 4.306853 13 H 3.456511 1.084147 2.747986 4.969372 6.031457 14 H 4.258861 2.748030 1.084151 3.706501 5.567824 15 S 3.962269 2.540758 2.540428 4.453496 5.733546 16 O 3.965422 3.345179 3.344579 4.456916 5.357248 17 O 5.145740 3.209613 3.209257 5.528824 7.048338 18 H 4.645418 3.988792 1.083196 2.441184 4.758794 19 H 2.696721 1.083194 3.988792 5.593142 5.922497 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 5.567840 3.706536 0.000000 14 H 6.031474 4.969413 2.185944 0.000000 15 S 5.733611 4.453728 2.505490 2.505359 0.000000 16 O 5.357468 4.457550 3.670149 3.669851 1.413603 17 O 7.048427 5.529106 2.705670 2.705471 1.416922 18 H 5.922477 5.593129 3.776934 1.794790 3.165411 19 H 4.758806 2.441187 1.794786 3.776977 3.165875 16 17 18 19 16 O 0.000000 17 O 2.606629 0.000000 18 H 3.792219 3.723629 0.000000 19 H 3.793149 3.724157 5.052339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150073 0.6883263 0.6459806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8552734136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481387066714E-03 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098999 -0.000292942 -0.000579181 2 6 0.000099693 0.000293501 -0.000580532 3 6 0.000259769 0.000038663 0.000153376 4 6 0.000062679 0.000059747 0.000343418 5 6 0.000062938 -0.000059789 0.000342002 6 6 0.000259587 -0.000038263 0.000152151 7 6 0.003679950 -0.002170111 -0.005134997 8 6 0.003682853 0.002169458 -0.005141906 9 1 0.000019310 0.000003327 0.000044052 10 1 -0.000007353 -0.000005841 0.000062110 11 1 -0.000007267 0.000005810 0.000061804 12 1 0.000019315 -0.000003278 0.000043812 13 1 0.000065043 -0.000090889 0.000048828 14 1 0.000065146 0.000090868 0.000048681 15 16 -0.008530950 -0.000000679 0.009663129 16 8 -0.000056341 0.000000872 0.002731500 17 8 -0.000966121 -0.000000210 -0.000499432 18 1 0.000596534 0.000200331 -0.000879848 19 1 0.000596216 -0.000200575 -0.000878968 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663129 RMS 0.002167577 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= -0.0001834521 Current lowest Hessian eigenvalue = 0.0000548505 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007310142 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46581 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694459 -0.741536 -0.676449 2 6 0 0.694301 0.741003 -0.676884 3 6 0 1.851386 1.416033 -0.073767 4 6 0 2.895723 0.728281 0.430553 5 6 0 2.895859 -0.727684 0.431027 6 6 0 1.851669 -1.415959 -0.072884 7 6 0 -0.364536 -1.464420 -1.104511 8 6 0 -0.364867 1.463413 -1.105338 9 1 0 1.832317 2.506259 -0.070047 10 1 0 3.763213 1.230478 0.857580 11 1 0 3.763429 -1.229440 0.858408 12 1 0 1.832812 -2.506186 -0.068472 13 1 0 -1.155066 -1.095274 -1.747461 14 1 0 -1.155259 1.093759 -1.748174 15 16 0 -1.827160 0.000031 0.416952 16 8 0 -1.373929 0.000859 1.754545 17 8 0 -3.096456 -0.000184 -0.209961 18 1 0 -0.435549 2.533713 -0.955288 19 1 0 -0.434981 -2.534653 -0.953880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482539 0.000000 3 C 2.521271 1.469102 0.000000 4 C 2.869038 2.464313 1.348326 0.000000 5 C 2.464316 2.869036 2.437471 1.455965 0.000000 6 C 1.469105 2.521270 2.831992 2.437471 1.348325 7 C 1.351765 2.483524 3.777532 4.218252 3.678428 8 C 2.483529 1.351771 2.445028 3.678428 4.218253 9 H 3.494369 2.186198 1.090399 2.131346 3.441015 10 H 3.957187 3.465889 2.134695 1.089538 2.183724 11 H 3.465893 3.957186 3.394612 2.183723 1.089538 12 H 2.186200 3.494368 3.922266 3.441014 2.131346 13 H 2.166320 2.817482 4.259890 4.947524 4.614209 14 H 2.817510 2.166326 3.456503 4.614204 4.947538 15 S 2.846755 2.846626 3.972098 4.778719 4.778774 16 O 3.277058 3.276772 3.968387 4.529020 4.529190 17 O 3.890791 3.890657 5.148335 6.070184 6.070252 18 H 3.475907 2.137260 2.693763 4.034541 4.863832 19 H 2.137258 3.475907 4.648655 4.863845 4.034551 6 7 8 9 10 6 C 0.000000 7 C 2.445029 0.000000 8 C 3.777535 2.927833 0.000000 9 H 3.922266 4.654307 2.643289 0.000000 10 H 3.394612 5.305713 4.576937 2.493284 0.000000 11 H 2.134695 4.576938 5.305713 4.306584 2.459919 12 H 1.090399 2.643292 4.654310 5.012445 4.306585 13 H 3.456516 1.083786 2.753836 4.970837 6.031984 14 H 4.259917 2.753875 1.083790 3.706329 5.567765 15 S 3.972247 2.568801 2.568492 4.462075 5.741117 16 O 3.968797 3.367509 3.366927 4.459392 5.357867 17 O 5.148510 3.226081 3.225739 5.531242 7.050477 18 H 4.648647 4.001547 1.083076 2.434671 4.755472 19 H 2.693771 1.083075 4.001548 5.597553 5.923043 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 5.567778 3.706359 0.000000 14 H 6.032000 4.970872 2.189033 0.000000 15 S 5.741182 4.462304 2.517159 2.517034 0.000000 16 O 5.358092 4.460028 3.676065 3.675770 1.412294 17 O 7.050568 5.531524 2.707790 2.707592 1.415674 18 H 5.923026 5.597543 3.783489 1.794469 3.199870 19 H 4.755483 2.434676 1.794465 3.783527 3.200308 16 17 18 19 16 O 0.000000 17 O 2.612735 0.000000 18 H 3.826108 3.749210 0.000000 19 H 3.827011 3.749720 5.068367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007715 0.6858761 0.6446026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5403474025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143090691267E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189813 -0.000237803 -0.000631021 2 6 0.000190423 0.000238268 -0.000632235 3 6 0.000259097 0.000010492 0.000121208 4 6 0.000066890 0.000043067 0.000375037 5 6 0.000067168 -0.000043086 0.000373731 6 6 0.000258961 -0.000010159 0.000120120 7 6 0.003507282 -0.001829199 -0.005010784 8 6 0.003509785 0.001828237 -0.005016804 9 1 0.000017262 0.000000737 0.000040777 10 1 -0.000010044 -0.000004278 0.000067746 11 1 -0.000009959 0.000004256 0.000067462 12 1 0.000017269 -0.000000695 0.000040557 13 1 0.000085772 -0.000076782 -0.000005182 14 1 0.000085864 0.000076746 -0.000005313 15 16 -0.008187499 -0.000000587 0.009388215 16 8 -0.000253363 0.000001088 0.002763521 17 8 -0.000930253 -0.000000019 -0.000350562 18 1 0.000567912 0.000159681 -0.000853631 19 1 0.000567621 -0.000159963 -0.000852842 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388215 RMS 0.002090410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006534167 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.71013 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695076 -0.742202 -0.678386 2 6 0 0.694919 0.741670 -0.678825 3 6 0 1.852220 1.416023 -0.073410 4 6 0 2.895868 0.728462 0.431662 5 6 0 2.896005 -0.727865 0.432132 6 6 0 1.852503 -1.415948 -0.072530 7 6 0 -0.354482 -1.469145 -1.118794 8 6 0 -0.354807 1.468134 -1.119637 9 1 0 1.832881 2.506268 -0.068715 10 1 0 3.762839 1.230382 0.860012 11 1 0 3.763059 -1.229345 0.860830 12 1 0 1.833377 -2.506193 -0.067148 13 1 0 -1.153196 -1.096513 -1.748925 14 1 0 -1.153387 1.094994 -1.749642 15 16 0 -1.835812 0.000031 0.426962 16 8 0 -1.374704 0.000861 1.760573 17 8 0 -3.098477 -0.000184 -0.210569 18 1 0 -0.416954 2.540705 -0.983548 19 1 0 -0.416394 -2.541653 -0.982114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483872 0.000000 3 C 2.522482 1.469907 0.000000 4 C 2.870287 2.465266 1.347976 0.000000 5 C 2.465268 2.870286 2.437481 1.456326 0.000000 6 C 1.469909 2.522481 2.831971 2.437481 1.347976 7 C 1.350546 2.486466 3.779755 4.218787 3.677028 8 C 2.486472 1.350551 2.443005 3.677028 4.218788 9 H 3.495549 2.186549 1.090427 2.130942 3.441031 10 H 3.958400 3.466842 2.134527 1.089516 2.183853 11 H 3.466845 3.958398 3.394419 2.183852 1.089516 12 H 2.186551 3.495547 3.922266 3.441031 2.130942 13 H 2.165109 2.817722 4.260600 4.947769 4.613994 14 H 2.817747 2.165115 3.456370 4.613991 4.947781 15 S 2.859737 2.859614 3.982083 4.787424 4.787479 16 O 3.284000 3.283717 3.972307 4.531357 4.531529 17 O 3.893647 3.893515 5.151102 6.072525 6.072594 18 H 3.479543 2.136737 2.691173 4.032597 4.864504 19 H 2.136736 3.479542 4.651403 4.864514 4.032606 6 7 8 9 10 6 C 0.000000 7 C 2.443006 0.000000 8 C 3.779759 2.937278 0.000000 9 H 3.922267 4.657373 2.639723 0.000000 10 H 3.394419 5.306171 4.574991 2.493022 0.000000 11 H 2.134527 4.574992 5.306171 4.306326 2.459727 12 H 1.090427 2.639726 4.657377 5.012462 4.306326 13 H 3.456380 1.083450 2.758775 4.971900 6.032279 14 H 4.260623 2.758809 1.083453 3.706077 5.567577 15 S 3.982230 2.596570 2.596280 4.470596 5.748582 16 O 3.972718 3.390063 3.389497 4.462283 5.358832 17 O 5.151276 3.242257 3.241927 5.533599 7.052524 18 H 4.651397 4.012616 1.082955 2.428963 4.752508 19 H 2.691180 1.082954 4.012617 5.601343 5.923485 11 12 13 14 15 11 H 0.000000 12 H 2.493022 0.000000 13 H 5.567587 3.706102 0.000000 14 H 6.032293 4.971931 2.191507 0.000000 15 S 5.748648 4.470822 2.530387 2.530268 0.000000 16 O 5.359063 4.462922 3.683732 3.683439 1.411078 17 O 7.052617 5.533881 2.711567 2.711372 1.414485 18 H 5.923471 5.601336 3.789091 1.794245 3.233840 19 H 4.752517 2.428969 1.794243 3.789124 3.234254 16 17 18 19 16 O 0.000000 17 O 2.618549 0.000000 18 H 3.859831 3.774146 0.000000 19 H 3.860709 3.774641 5.082359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868011 0.6833384 0.6432535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2265273821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233558038343E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283336 -0.000188957 -0.000688990 2 6 0.000283874 0.000189306 -0.000690070 3 6 0.000256991 -0.000007908 0.000089256 4 6 0.000064787 0.000029902 0.000402544 5 6 0.000065074 -0.000029885 0.000401352 6 6 0.000256903 0.000008180 0.000088294 7 6 0.003278321 -0.001469554 -0.004797435 8 6 0.003280479 0.001468366 -0.004802588 9 1 0.000015418 -0.000001028 0.000036715 10 1 -0.000012755 -0.000003037 0.000072580 11 1 -0.000012671 0.000003024 0.000072319 12 1 0.000015430 0.000001063 0.000036517 13 1 0.000102847 -0.000057517 -0.000052210 14 1 0.000102929 0.000057463 -0.000052323 15 16 -0.007685027 -0.000000535 0.008935012 16 8 -0.000459847 0.000001250 0.002747385 17 8 -0.000882585 0.000000167 -0.000187535 18 1 0.000523381 0.000118173 -0.000805757 19 1 0.000523114 -0.000118474 -0.000805065 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935012 RMS 0.001977760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006032373 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.95443 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696063 -0.742737 -0.680625 2 6 0 0.695908 0.742205 -0.681067 3 6 0 1.853089 1.415973 -0.073137 4 6 0 2.896016 0.728604 0.432931 5 6 0 2.896154 -0.728006 0.433397 6 6 0 1.853372 -1.415898 -0.072260 7 6 0 -0.344581 -1.473088 -1.133293 8 6 0 -0.344899 1.472074 -1.134150 9 1 0 1.833428 2.506229 -0.067450 10 1 0 3.762337 1.230315 0.862778 11 1 0 3.762560 -1.229277 0.863587 12 1 0 1.833924 -2.506153 -0.065889 13 1 0 -1.150356 -1.097250 -1.751896 14 1 0 -1.150546 1.095727 -1.752617 15 16 0 -1.844396 0.000030 0.437045 16 8 0 -1.376014 0.000864 1.766925 17 8 0 -3.100516 -0.000183 -0.210833 18 1 0 -0.398916 2.546608 -1.011757 19 1 0 -0.398365 -2.547565 -1.010298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484942 0.000000 3 C 2.523446 1.470582 0.000000 4 C 2.871348 2.466100 1.347694 0.000000 5 C 2.466102 2.871347 2.437460 1.456610 0.000000 6 C 1.470583 2.523445 2.831871 2.437460 1.347694 7 C 1.349541 2.488905 3.781582 4.219238 3.675871 8 C 2.488910 1.349545 2.441321 3.675870 4.219240 9 H 3.496479 2.186837 1.090448 2.130593 3.441005 10 H 3.959427 3.467665 2.134394 1.089493 2.183956 11 H 3.467667 3.959426 3.394243 2.183955 1.089493 12 H 2.186839 3.496478 3.922180 3.441004 2.130593 13 H 2.163923 2.817616 4.260892 4.947760 4.613684 14 H 2.817638 2.163929 3.456159 4.613682 4.947771 15 S 2.873120 2.873002 3.992064 4.796075 4.796130 16 O 3.291952 3.291673 3.976867 4.534246 4.534420 17 O 3.896935 3.896805 5.153897 6.074862 6.074932 18 H 3.482588 2.136320 2.689028 4.030985 4.865085 19 H 2.136319 3.482587 4.653703 4.865093 4.030993 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781585 2.945162 0.000000 9 H 3.922180 4.659904 2.636747 0.000000 10 H 3.394243 5.306549 4.573354 2.492784 0.000000 11 H 2.134394 4.573355 5.306550 4.306087 2.459592 12 H 1.090448 2.636751 4.659908 5.012383 4.306088 13 H 3.456167 1.083142 2.762570 4.972462 6.032299 14 H 4.260913 2.762599 1.083145 3.705861 5.567300 15 S 3.992208 2.624020 2.623748 4.479055 5.755893 16 O 3.977279 3.412866 3.412315 4.465680 5.360195 17 O 5.154071 3.258153 3.257833 5.535924 7.054468 18 H 4.653698 4.021900 1.082830 2.424192 4.750004 19 H 2.689034 1.082829 4.021901 5.604524 5.923870 11 12 13 14 15 11 H 0.000000 12 H 2.492785 0.000000 13 H 5.567308 3.705881 0.000000 14 H 6.032311 4.972490 2.192977 0.000000 15 S 5.755961 4.479278 2.545029 2.544916 0.000000 16 O 5.360430 4.466323 3.693085 3.692795 1.409952 17 O 7.054563 5.536207 2.716901 2.716707 1.413359 18 H 5.923859 5.604519 3.793437 1.794122 3.267032 19 H 4.750013 2.424198 1.794121 3.793466 3.267422 16 17 18 19 16 O 0.000000 17 O 2.624011 0.000000 18 H 3.893148 3.798192 0.000000 19 H 3.894003 3.798673 5.094173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730880 0.6807125 0.6419331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9139149368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318354837395E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374884 -0.000147991 -0.000750814 2 6 0.000375349 0.000148206 -0.000751761 3 6 0.000255188 -0.000016962 0.000057110 4 6 0.000056426 0.000020292 0.000426648 5 6 0.000056715 -0.000020231 0.000425569 6 6 0.000255145 0.000017180 0.000056265 7 6 0.003018265 -0.001119584 -0.004524165 8 6 0.003020128 0.001118241 -0.004528502 9 1 0.000013954 -0.000001988 0.000032085 10 1 -0.000015580 -0.000002156 0.000076914 11 1 -0.000015497 0.000002153 0.000076678 12 1 0.000013970 0.000002018 0.000031908 13 1 0.000115629 -0.000035543 -0.000091098 14 1 0.000115703 0.000035472 -0.000091191 15 16 -0.007083238 -0.000000518 0.008365451 16 8 -0.000664867 0.000001373 0.002697154 17 8 -0.000830339 0.000000346 -0.000021609 18 1 0.000469203 0.000079717 -0.000743617 19 1 0.000468962 -0.000080024 -0.000743025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365451 RMS 0.001844148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005662032 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.19874 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697458 -0.743161 -0.683240 2 6 0 0.697304 0.742630 -0.683685 3 6 0 1.854011 1.415906 -0.072960 4 6 0 2.896145 0.728717 0.434380 5 6 0 2.896284 -0.728119 0.434843 6 6 0 1.854293 -1.415830 -0.072085 7 6 0 -0.334838 -1.476233 -1.147981 8 6 0 -0.335151 1.475214 -1.148852 9 1 0 1.833974 2.506164 -0.066273 10 1 0 3.761681 1.230267 0.865935 11 1 0 3.761906 -1.229229 0.866736 12 1 0 1.834471 -2.506087 -0.064719 13 1 0 -1.146597 -1.097331 -1.756325 14 1 0 -1.146786 1.095804 -1.757049 15 16 0 -1.852870 0.000030 0.447172 16 8 0 -1.377935 0.000868 1.773624 17 8 0 -3.102584 -0.000182 -0.210707 18 1 0 -0.381659 2.551390 -1.039671 19 1 0 -0.381116 -2.552356 -1.038190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485791 0.000000 3 C 2.524208 1.471141 0.000000 4 C 2.872233 2.466812 1.347467 0.000000 5 C 2.466814 2.872233 2.437425 1.456836 0.000000 6 C 1.471142 2.524208 2.831736 2.437425 1.347467 7 C 1.348709 2.490832 3.783015 4.219588 3.674937 8 C 2.490836 1.348712 2.439978 3.674937 4.219590 9 H 3.497203 2.187068 1.090462 2.130300 3.440960 10 H 3.960281 3.468359 2.134290 1.089470 2.184040 11 H 3.468361 3.960280 3.394088 2.184039 1.089470 12 H 2.187069 3.497202 3.922050 3.440960 2.130300 13 H 2.162750 2.817088 4.260719 4.947465 4.613288 14 H 2.817108 2.162756 3.455923 4.613286 4.947475 15 S 2.886926 2.886812 4.002026 4.804612 4.804667 16 O 3.301063 3.300787 3.982170 4.537741 4.537918 17 O 3.900722 3.900594 5.156754 6.077186 6.077257 18 H 3.485054 2.136001 2.687391 4.029760 4.865622 19 H 2.136000 3.485053 4.655595 4.865628 4.029766 6 7 8 9 10 6 C 0.000000 7 C 2.439979 0.000000 8 C 3.783018 2.951447 0.000000 9 H 3.922050 4.661901 2.634377 0.000000 10 H 3.394089 5.306832 4.572024 2.492585 0.000000 11 H 2.134290 4.572025 5.306834 4.305878 2.459497 12 H 1.090462 2.634380 4.661905 5.012251 4.305879 13 H 3.455929 1.082868 2.765041 4.972450 6.032011 14 H 4.260737 2.765067 1.082870 3.705775 5.566972 15 S 4.002168 2.651092 2.650837 4.487444 5.762988 16 O 3.982584 3.435936 3.435399 4.469685 5.361993 17 O 5.156928 3.273779 3.273469 5.538252 7.056295 18 H 4.655592 4.029351 1.082699 2.420450 4.748049 19 H 2.687397 1.082698 4.029352 5.607126 5.924246 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 5.566979 3.705792 0.000000 14 H 6.032022 4.972473 2.193135 0.000000 15 S 5.763057 4.487665 2.560941 2.560834 0.000000 16 O 5.362234 4.470333 3.704065 3.703778 1.408915 17 O 7.056392 5.538536 2.723702 2.723510 1.412300 18 H 5.924238 5.607123 3.796299 1.794096 3.299182 19 H 4.748056 2.420457 1.794095 3.796324 3.299550 16 17 18 19 16 O 0.000000 17 O 2.629066 0.000000 18 H 3.925857 3.821143 0.000000 19 H 3.926690 3.821611 5.103745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596213 0.6779992 0.6406407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6024698263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396881683338E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459991 -0.000114807 -0.000812650 2 6 0.000460388 0.000114886 -0.000813466 3 6 0.000254607 -0.000018480 0.000023744 4 6 0.000042349 0.000013798 0.000447868 5 6 0.000042632 -0.000013691 0.000446905 6 6 0.000254610 0.000018645 0.000023006 7 6 0.002745560 -0.000799662 -0.004213265 8 6 0.002747162 0.000798223 -0.004216848 9 1 0.000013007 -0.000002294 0.000026904 10 1 -0.000018602 -0.000001613 0.000080926 11 1 -0.000018523 0.000001620 0.000080716 12 1 0.000013028 0.000002319 0.000026748 13 1 0.000123997 -0.000013296 -0.000121366 14 1 0.000124066 0.000013212 -0.000121440 15 16 -0.006428086 -0.000000542 0.007727238 16 8 -0.000859559 0.000001470 0.002623097 17 8 -0.000778044 0.000000517 0.000138500 18 1 0.000410816 0.000046780 -0.000673558 19 1 0.000410602 -0.000047084 -0.000673060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727238 RMS 0.001700371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332652 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.44303 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699294 -0.743494 -0.686299 2 6 0 0.699141 0.742963 -0.686747 3 6 0 1.855004 1.415841 -0.072898 4 6 0 2.896233 0.728809 0.436036 5 6 0 2.896373 -0.728211 0.436496 6 6 0 1.855286 -1.415764 -0.072027 7 6 0 -0.325266 -1.478582 -1.162818 8 6 0 -0.325573 1.477558 -1.163701 9 1 0 1.834546 2.506091 -0.065225 10 1 0 3.760835 1.230231 0.869549 11 1 0 3.761064 -1.229193 0.870340 12 1 0 1.835043 -2.506013 -0.063678 13 1 0 -1.141982 -1.096655 -1.762141 14 1 0 -1.142169 1.095123 -1.762868 15 16 0 -1.861189 0.000029 0.457307 16 8 0 -1.380540 0.000872 1.780693 17 8 0 -3.104696 -0.000180 -0.210147 18 1 0 -0.365363 2.555063 -1.067059 19 1 0 -0.364828 -2.556039 -1.065558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486457 0.000000 3 C 2.524807 1.471595 0.000000 4 C 2.872952 2.467398 1.347288 0.000000 5 C 2.467399 2.872952 2.437394 1.457020 0.000000 6 C 1.471596 2.524807 2.831604 2.437394 1.347288 7 C 1.348016 2.492251 3.784070 4.219830 3.674210 8 C 2.492255 1.348019 2.438970 3.674210 4.219832 9 H 3.497762 2.187248 1.090470 2.130065 3.440917 10 H 3.960970 3.468927 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393960 2.184106 1.089447 12 H 2.187249 3.497761 3.921915 3.440917 2.130064 13 H 2.161586 2.816097 4.260058 4.946865 4.612815 14 H 2.816114 2.161591 3.455705 4.612814 4.946874 15 S 2.901161 2.901052 4.011948 4.812966 4.813020 16 O 3.311471 3.311197 3.988317 4.541892 4.542071 17 O 3.905071 3.904945 5.159707 6.079485 6.079557 18 H 3.486969 2.135770 2.686301 4.028959 4.866157 19 H 2.135769 3.486967 4.657129 4.866161 4.028964 6 7 8 9 10 6 C 0.000000 7 C 2.438970 0.000000 8 C 3.784073 2.956140 0.000000 9 H 3.921916 4.663381 2.632612 0.000000 10 H 3.393961 5.307014 4.570996 2.492431 0.000000 11 H 2.134210 4.570997 5.307016 4.305705 2.459424 12 H 1.090469 2.632614 4.663384 5.012105 4.305706 13 H 3.455710 1.082627 2.766085 4.971823 6.031401 14 H 4.260074 2.766107 1.082629 3.705894 5.566625 15 S 4.012088 2.677715 2.677475 4.495759 5.769792 16 O 3.988733 3.459283 3.458758 4.474406 5.364256 17 O 5.159882 3.289147 3.288845 5.540624 7.057987 18 H 4.657127 4.034981 1.082562 2.417782 4.746698 19 H 2.686305 1.082561 4.034982 5.609196 5.924658 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566630 3.705907 0.000000 14 H 6.031411 4.971843 2.191778 0.000000 15 S 5.769862 4.495977 2.577969 2.577867 0.000000 16 O 5.364502 4.475059 3.716604 3.716319 1.407968 17 O 7.058086 5.540910 2.731884 2.731693 1.411313 18 H 5.924652 5.609194 3.797541 1.794157 3.330073 19 H 4.746704 2.417788 1.794157 3.797563 3.330420 16 17 18 19 16 O 0.000000 17 O 2.633659 0.000000 18 H 3.957798 3.842852 0.000000 19 H 3.958612 3.843309 5.111102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463881 0.6752020 0.6393746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2920748008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468969976879E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534503 -0.000088629 -0.000869929 2 6 0.000534840 0.000088584 -0.000870614 3 6 0.000255552 -0.000014937 -0.000011822 4 6 0.000023474 0.000009767 0.000466484 5 6 0.000023749 -0.000009617 0.000465636 6 6 0.000255606 0.000015049 -0.000012457 7 6 0.002473996 -0.000523552 -0.003882432 8 6 0.002475358 0.000522059 -0.003885342 9 1 0.000012686 -0.000002136 0.000021078 10 1 -0.000021842 -0.000001349 0.000084639 11 1 -0.000021768 0.000001365 0.000084453 12 1 0.000012711 0.000002152 0.000020943 13 1 0.000128209 0.000007027 -0.000143088 14 1 0.000128272 -0.000007119 -0.000143141 15 16 -0.005755193 -0.000000598 0.007057803 16 8 -0.001036866 0.000001549 0.002532794 17 8 -0.000728480 0.000000678 0.000286031 18 1 0.000352691 0.000020581 -0.000600724 19 1 0.000352504 -0.000020875 -0.000600312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057803 RMS 0.001554461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995771 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.68732 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701592 -0.743752 -0.689859 2 6 0 0.701440 0.743219 -0.690309 3 6 0 1.856088 1.415792 -0.072985 4 6 0 2.896253 0.728886 0.437923 5 6 0 2.896394 -0.728287 0.438380 6 6 0 1.856370 -1.415715 -0.072116 7 6 0 -0.315878 -1.480170 -1.177744 8 6 0 -0.316180 1.479139 -1.178637 9 1 0 1.835177 2.506028 -0.064368 10 1 0 3.759760 1.230199 0.873684 11 1 0 3.759992 -1.229160 0.874468 12 1 0 1.835676 -2.505949 -0.062826 13 1 0 -1.136586 -1.095188 -1.769237 14 1 0 -1.136771 1.093651 -1.769966 15 16 0 -1.869299 0.000028 0.467406 16 8 0 -1.383896 0.000877 1.788146 17 8 0 -3.106866 -0.000178 -0.209114 18 1 0 -0.350153 2.557686 -1.093713 19 1 0 -0.349625 -2.558674 -1.092193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486971 0.000000 3 C 2.525277 1.471956 0.000000 4 C 2.873516 2.467857 1.347150 0.000000 5 C 2.467857 2.873516 2.437377 1.457173 0.000000 6 C 1.471956 2.525277 2.831507 2.437377 1.347150 7 C 1.347437 2.493189 3.784775 4.219964 3.673673 8 C 2.493192 1.347440 2.438283 3.673673 4.219966 9 H 3.498189 2.187386 1.090471 2.129886 3.440891 10 H 3.961508 3.469372 2.134150 1.089425 2.184161 11 H 3.469373 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498188 3.921808 3.440891 2.129886 13 H 2.160431 2.814635 4.258919 4.945967 4.612279 14 H 2.814650 2.160436 3.455535 4.612278 4.945975 15 S 2.915811 2.915706 4.021806 4.821057 4.821112 16 O 3.323288 3.323017 3.995409 4.546733 4.546915 17 O 3.910034 3.909908 5.162791 6.081745 6.081819 18 H 3.488375 2.135620 2.685760 4.028595 4.866724 19 H 2.135620 3.488373 4.658361 4.866727 4.028599 6 7 8 9 10 6 C 0.000000 7 C 2.438284 0.000000 8 C 3.784778 2.959310 0.000000 9 H 3.921808 4.664378 2.631432 0.000000 10 H 3.393861 5.307097 4.570261 2.492329 0.000000 11 H 2.134150 4.570261 5.307099 4.305572 2.459359 12 H 1.090470 2.631434 4.664381 5.011978 4.305573 13 H 3.455538 1.082422 2.765689 4.970585 6.030478 14 H 4.258932 2.765709 1.082424 3.706258 5.566287 15 S 4.021943 2.703816 2.703592 4.503994 5.776218 16 O 3.995827 3.482910 3.482395 4.479958 5.366998 17 O 5.162966 3.304275 3.303980 5.543086 7.059520 18 H 4.658361 4.038876 1.082418 2.416172 4.745973 19 H 2.685764 1.082417 4.038877 5.610792 5.925139 11 12 13 14 15 11 H 0.000000 12 H 2.492329 0.000000 13 H 5.566291 3.706268 0.000000 14 H 6.030486 4.970602 2.188839 0.000000 15 S 5.776289 4.504210 2.595947 2.595851 0.000000 16 O 5.367251 4.480616 3.730616 3.730333 1.407114 17 O 7.059623 5.543375 2.741356 2.741167 1.410407 18 H 5.925135 5.610791 3.797144 1.794293 3.359541 19 H 4.745978 2.416178 1.794292 3.797163 3.359868 16 17 18 19 16 O 0.000000 17 O 2.637739 0.000000 18 H 3.988861 3.863243 0.000000 19 H 3.989657 3.863690 5.116360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333722 0.6723280 0.6381329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9825469491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534755671475E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595008 -0.000068327 -0.000918325 2 6 0.000595281 0.000068158 -0.000918895 3 6 0.000257871 -0.000008913 -0.000049967 4 6 0.000001007 0.000007520 0.000482401 5 6 0.000001271 -0.000007329 0.000481665 6 6 0.000257963 0.000008975 -0.000050512 7 6 0.002213756 -0.000299047 -0.003545818 8 6 0.002214903 0.000297544 -0.003548130 9 1 0.000013046 -0.000001707 0.000014545 10 1 -0.000025268 -0.000001286 0.000087948 11 1 -0.000025199 0.000001312 0.000087787 12 1 0.000013076 0.000001717 0.000014429 13 1 0.000128778 0.000023724 -0.000156733 14 1 0.000128836 -0.000023823 -0.000156770 15 16 -0.005092199 -0.000000682 0.006386576 16 8 -0.001191514 0.000001613 0.002431687 17 8 -0.000682920 0.000000828 0.000416032 18 1 0.000298231 0.000001328 -0.000529127 19 1 0.000298073 -0.000001604 -0.000528795 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386576 RMS 0.001412255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632353 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.93161 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704357 -0.743948 -0.693959 2 6 0 0.704207 0.743414 -0.694411 3 6 0 1.857282 1.415771 -0.073259 4 6 0 2.896178 0.728952 0.440066 5 6 0 2.896321 -0.728353 0.440520 6 6 0 1.857565 -1.415693 -0.072392 7 6 0 -0.306686 -1.481064 -1.192689 8 6 0 -0.306984 1.480027 -1.193591 9 1 0 1.835909 2.505986 -0.063782 10 1 0 3.758413 1.230167 0.878403 11 1 0 3.758648 -1.229126 0.879178 12 1 0 1.836410 -2.505906 -0.062246 13 1 0 -1.130505 -1.092969 -1.777473 14 1 0 -1.130688 1.091425 -1.778203 15 16 0 -1.877148 0.000027 0.477421 16 8 0 -1.388058 0.000882 1.795992 17 8 0 -3.109103 -0.000175 -0.207580 18 1 0 -0.336084 2.559363 -1.119456 19 1 0 -0.335563 -2.560362 -1.117919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487362 0.000000 3 C 2.525646 1.472235 0.000000 4 C 2.873940 2.468195 1.347045 0.000000 5 C 2.468196 2.873940 2.437383 1.457305 0.000000 6 C 1.472235 2.525646 2.831465 2.437383 1.347045 7 C 1.346952 2.493690 3.785173 4.220000 3.673309 8 C 2.493693 1.346954 2.437892 3.673309 4.220002 9 H 3.498514 2.187487 1.090465 2.129761 3.440892 10 H 3.961908 3.469704 2.134107 1.089405 2.184203 11 H 3.469705 3.961907 3.393790 2.184203 1.089405 12 H 2.187488 3.498514 3.921748 3.440892 2.129761 13 H 2.159290 2.812737 4.257345 4.944801 4.611698 14 H 2.812751 2.159295 3.455430 4.611698 4.944808 15 S 2.930835 2.930735 4.031569 4.828807 4.828861 16 O 3.336589 3.336320 4.003529 4.552285 4.552471 17 O 3.915640 3.915516 5.166036 6.083953 6.084028 18 H 3.489330 2.135541 2.685737 4.028652 4.867344 19 H 2.135541 3.489329 4.659347 4.867346 4.028655 6 7 8 9 10 6 C 0.000000 7 C 2.437892 0.000000 8 C 3.785175 2.961091 0.000000 9 H 3.921748 4.664945 2.630789 0.000000 10 H 3.393791 5.307092 4.569797 2.492278 0.000000 11 H 2.134107 4.569797 5.307094 4.305480 2.459293 12 H 1.090465 2.630791 4.664948 5.011892 4.305480 13 H 3.455432 1.082251 2.763948 4.968785 6.029275 14 H 4.257357 2.763966 1.082252 3.706875 5.565978 15 S 4.031704 2.729331 2.729120 4.512153 5.782178 16 O 4.003950 3.506814 3.506308 4.486454 5.370221 17 O 5.166213 3.319189 3.318899 5.545689 7.060870 18 H 4.659346 4.041198 1.082271 2.415543 4.745851 19 H 2.685740 1.082270 4.041198 5.611985 5.925711 11 12 13 14 15 11 H 0.000000 12 H 2.492278 0.000000 13 H 5.565981 3.706882 0.000000 14 H 6.029282 4.968800 2.184394 0.000000 15 S 5.782251 4.512366 2.614701 2.614611 0.000000 16 O 5.370480 4.487118 3.745997 3.745717 1.406357 17 O 7.060975 5.545981 2.752020 2.751831 1.409589 18 H 5.925708 5.611985 3.795210 1.794487 3.387491 19 H 4.745856 2.415549 1.794487 3.795227 3.387799 16 17 18 19 16 O 0.000000 17 O 2.641268 0.000000 18 H 4.018993 3.882317 0.000000 19 H 4.019775 3.882757 5.119725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205542 0.6693872 0.6369124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6736516586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000407 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594574472893E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-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 0.000639286 -0.000052770 -0.000954458 2 6 0.000639499 0.000052490 -0.000954920 3 6 0.000261118 -0.000002618 -0.000090130 4 6 -0.000023668 0.000006477 0.000495137 5 6 -0.000023418 -0.000006252 0.000494507 6 6 0.000261244 0.000002631 -0.000090595 7 6 0.001971990 -0.000128393 -0.003214617 8 6 0.001972936 0.000126911 -0.003216419 9 1 0.000014067 -0.000001178 0.000007354 10 1 -0.000028787 -0.000001352 0.000090655 11 1 -0.000028723 0.000001385 0.000090518 12 1 0.000014100 0.000001183 0.000007254 13 1 0.000126312 0.000035773 -0.000163234 14 1 0.000126362 -0.000035877 -0.000163255 15 16 -0.004460043 -0.000000787 0.005736334 16 8 -0.001319990 0.000001667 0.002323654 17 8 -0.000641559 0.000000964 0.000525197 18 1 0.000249703 -0.000011535 -0.000461623 19 1 0.000249571 0.000011281 -0.000461360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736334 RMS 0.001277790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245345 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17589 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707577 -0.744095 -0.698617 2 6 0 0.707428 0.743560 -0.699071 3 6 0 1.858602 1.415780 -0.073765 4 6 0 2.895982 0.729011 0.442484 5 6 0 2.896126 -0.728410 0.442934 6 6 0 1.858886 -1.415703 -0.072900 7 6 0 -0.297696 -1.481363 -1.207577 8 6 0 -0.297990 1.480319 -1.208487 9 1 0 1.836792 2.505970 -0.063565 10 1 0 3.756755 1.230132 0.883750 11 1 0 3.756993 -1.229088 0.884518 12 1 0 1.837295 -2.505890 -0.062034 13 1 0 -1.123849 -1.090107 -1.786676 14 1 0 -1.124030 1.088557 -1.787407 15 16 0 -1.884686 0.000025 0.487304 16 8 0 -1.393061 0.000888 1.804230 17 8 0 -3.111419 -0.000172 -0.205531 18 1 0 -0.323137 2.560233 -1.144150 19 1 0 -0.322622 -2.561243 -1.142599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487655 0.000000 3 C 2.525938 1.472444 0.000000 4 C 2.874243 2.468427 1.346968 0.000000 5 C 2.468427 2.874243 2.437414 1.457421 0.000000 6 C 1.472444 2.525938 2.831484 2.437414 1.346968 7 C 1.346543 2.493819 3.785313 4.219957 3.673095 8 C 2.493822 1.346545 2.437755 3.673095 4.219959 9 H 3.498763 2.187561 1.090455 2.129684 3.440922 10 H 3.962189 3.469938 2.134076 1.089388 2.184236 11 H 3.469939 3.962189 3.393748 2.184236 1.089388 12 H 2.187561 3.498763 3.921746 3.440921 2.129683 13 H 2.158175 2.810479 4.255415 4.943419 4.611094 14 H 2.810491 2.158179 3.455393 4.611094 4.943425 15 S 2.946176 2.946079 4.041209 4.836137 4.836192 16 O 3.351406 3.351139 4.012742 4.558554 4.558742 17 O 3.921898 3.921773 5.169467 6.086091 6.086167 18 H 3.489908 2.135523 2.686165 4.029083 4.868025 19 H 2.135523 3.489906 4.660136 4.868026 4.029086 6 7 8 9 10 6 C 0.000000 7 C 2.437755 0.000000 8 C 3.785316 2.961682 0.000000 9 H 3.921746 4.665151 2.630609 0.000000 10 H 3.393748 5.307016 4.569574 2.492273 0.000000 11 H 2.134077 4.569574 5.307018 4.305426 2.459220 12 H 1.090455 2.630610 4.665153 5.011860 4.305426 13 H 3.455394 1.082112 2.761057 4.966516 6.027850 14 H 4.255425 2.761072 1.082113 3.707717 5.565715 15 S 4.041342 2.754210 2.754012 4.520245 5.787589 16 O 4.013167 3.530988 3.530490 4.494001 5.373912 17 O 5.169647 3.333926 3.333640 5.548485 7.062010 18 H 4.660136 4.042174 1.082121 2.415762 4.746268 19 H 2.686168 1.082121 4.042174 5.612846 5.926376 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565717 3.707722 0.000000 14 H 6.027856 4.966529 2.178665 0.000000 15 S 5.787663 4.520456 2.634055 2.633972 0.000000 16 O 5.374176 4.494672 3.762626 3.762347 1.405699 17 O 7.062119 5.548782 2.763768 2.763580 1.408862 18 H 5.926374 5.612846 3.791960 1.794726 3.413904 19 H 4.746272 2.415766 1.794726 3.791975 3.414194 16 17 18 19 16 O 0.000000 17 O 2.644219 0.000000 18 H 4.048200 3.900153 0.000000 19 H 4.048970 3.900586 5.121477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079114 0.6663923 0.6357091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3651119379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648877078345E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666641 -0.000040946 -0.000976331 2 6 0.000666797 0.000040571 -0.000976693 3 6 0.000264653 0.000002401 -0.000130819 4 6 -0.000049079 0.000006216 0.000503879 5 6 -0.000048846 -0.000005964 0.000503346 6 6 0.000264811 -0.000002434 -0.000131216 7 6 0.001752988 -0.000008833 -0.002897395 8 6 0.001753750 0.000007394 -0.002898767 9 1 0.000015634 -0.000000675 -0.000000261 10 1 -0.000032262 -0.000001486 0.000092522 11 1 -0.000032203 0.000001524 0.000092409 12 1 0.000015670 0.000000675 -0.000000345 13 1 0.000121546 0.000042895 -0.000163837 14 1 0.000121587 -0.000043001 -0.000163848 15 16 -0.003873784 -0.000000908 0.005123991 16 8 -0.001420502 0.000001716 0.002211415 17 8 -0.000603819 0.000001086 0.000611726 18 1 0.000208262 -0.000019031 -0.000399988 19 1 0.000208157 0.000018801 -0.000399786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123991 RMS 0.001153598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854403 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.42018 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711221 -0.744205 -0.703830 2 6 0 0.711073 0.743667 -0.704285 3 6 0 1.860063 1.415819 -0.074543 4 6 0 2.895642 0.729064 0.445186 5 6 0 2.895786 -0.728462 0.445634 6 6 0 1.860347 -1.415742 -0.073680 7 6 0 -0.288905 -1.481190 -1.222334 8 6 0 -0.289195 1.480138 -1.223251 9 1 0 1.837875 2.505982 -0.063812 10 1 0 3.754751 1.230093 0.889749 11 1 0 3.754993 -1.229046 0.890510 12 1 0 1.838380 -2.505902 -0.062286 13 1 0 -1.116735 -1.086769 -1.796662 14 1 0 -1.116915 1.085211 -1.797393 15 16 0 -1.891874 0.000023 0.497013 16 8 0 -1.398920 0.000895 1.812848 17 8 0 -3.113816 -0.000167 -0.202969 18 1 0 -0.311228 2.560459 -1.167705 19 1 0 -0.310718 -2.561482 -1.166142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487872 0.000000 3 C 2.526171 1.472597 0.000000 4 C 2.874448 2.468570 1.346913 0.000000 5 C 2.468570 2.874448 2.437467 1.457526 0.000000 6 C 1.472597 2.526171 2.831561 2.437467 1.346913 7 C 1.346197 2.493656 3.785253 4.219855 3.673006 8 C 2.493658 1.346198 2.437822 3.673007 4.219857 9 H 3.498955 2.187611 1.090441 2.129645 3.440979 10 H 3.962375 3.470091 2.134057 1.089374 2.184261 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498955 3.921800 3.440978 2.129644 13 H 2.157094 2.807964 4.253230 4.941892 4.610488 14 H 2.807975 2.157098 3.455417 4.610489 4.941897 15 S 2.961757 2.961665 4.050702 4.842984 4.843039 16 O 3.367720 3.367453 4.023086 4.565522 4.565714 17 O 3.928787 3.928662 5.173102 6.088142 6.088220 18 H 3.490185 2.135554 2.686951 4.029819 4.868758 19 H 2.135553 3.490183 4.660772 4.868759 4.029821 6 7 8 9 10 6 C 0.000000 7 C 2.437822 0.000000 8 C 3.785256 2.961327 0.000000 9 H 3.921800 4.665073 2.630795 0.000000 10 H 3.393730 5.306892 4.569551 2.492305 0.000000 11 H 2.134057 4.569551 5.306893 4.305404 2.459139 12 H 1.090441 2.630796 4.665075 5.011884 4.305404 13 H 3.455417 1.082000 2.757287 4.963905 6.026278 14 H 4.253239 2.757300 1.082001 3.708730 5.565505 15 S 4.050833 2.778427 2.778242 4.528287 5.792382 16 O 4.023515 3.555424 3.554932 4.502683 5.378045 17 O 5.173284 3.348531 3.348247 5.551522 7.062917 18 H 4.660773 4.042080 1.081973 2.416649 4.747123 19 H 2.686954 1.081973 4.042080 5.613446 5.927121 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565507 3.708733 0.000000 14 H 6.026283 4.963915 2.171980 0.000000 15 S 5.792457 4.528496 2.653847 2.653770 0.000000 16 O 5.378316 4.503363 3.780371 3.780093 1.405142 17 O 7.063029 5.551824 2.776490 2.776301 1.408232 18 H 5.927120 5.613447 3.787704 1.794992 3.438832 19 H 4.747126 2.416653 1.794992 3.787717 3.439105 16 17 18 19 16 O 0.000000 17 O 2.646581 0.000000 18 H 4.076535 3.916889 0.000000 19 H 4.077296 3.917320 5.121942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954200 0.6633573 0.6345185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0566449128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000375 0.000000 -0.000604 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698165096497E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677949 -0.000031983 -0.000983423 2 6 0.000678054 0.000031534 -0.000983693 3 6 0.000267751 0.000005364 -0.000169827 4 6 -0.000073750 0.000006452 0.000507657 5 6 -0.000073535 -0.000006182 0.000507219 6 6 0.000267936 -0.000005442 -0.000170169 7 6 0.001558558 0.000066326 -0.002600317 8 6 0.001559146 -0.000067706 -0.002601332 9 1 0.000017550 -0.000000284 -0.000007896 10 1 -0.000035526 -0.000001645 0.000093338 11 1 -0.000035473 0.000001688 0.000093245 12 1 0.000017588 0.000000277 -0.000007967 13 1 0.000115184 0.000045499 -0.000159984 14 1 0.000115218 -0.000045605 -0.000159986 15 16 -0.003343219 -0.000001037 0.004561078 16 8 -0.001492829 0.000001757 0.002096940 17 8 -0.000568706 0.000001193 0.000675170 18 1 0.000174093 -0.000022375 -0.000345102 19 1 0.000174013 0.000022169 -0.000344951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561078 RMS 0.001040991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483271 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66447 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715246 -0.744286 -0.709572 2 6 0 0.715098 0.743746 -0.710029 3 6 0 1.861670 1.415880 -0.075625 4 6 0 2.895139 0.729112 0.448171 5 6 0 2.895285 -0.728508 0.448616 6 6 0 1.861956 -1.415804 -0.074764 7 6 0 -0.280302 -1.480675 -1.236893 8 6 0 -0.280590 1.479615 -1.237814 9 1 0 1.839202 2.506019 -0.064606 10 1 0 3.752381 1.230051 0.896395 11 1 0 3.752626 -1.229001 0.897150 12 1 0 1.839709 -2.505939 -0.063085 13 1 0 -1.109276 -1.083147 -1.807247 14 1 0 -1.109454 1.081582 -1.807977 15 16 0 -1.898687 0.000021 0.506518 16 8 0 -1.405628 0.000903 1.821825 17 8 0 -3.116295 -0.000161 -0.199915 18 1 0 -0.300226 2.560212 -1.190073 19 1 0 -0.299721 -2.561247 -1.188500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488032 0.000000 3 C 2.526360 1.472705 0.000000 4 C 2.874579 2.468647 1.346875 0.000000 5 C 2.468647 2.874579 2.437538 1.457620 0.000000 6 C 1.472705 2.526360 2.831684 2.437538 1.346875 7 C 1.345902 2.493282 3.785052 4.219718 3.673016 8 C 2.493284 1.345903 2.438036 3.673017 4.219720 9 H 3.499105 2.187644 1.090426 2.129634 3.441057 10 H 3.962490 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499105 3.921901 3.441056 2.129634 13 H 2.156060 2.805310 4.250902 4.940296 4.609902 14 H 2.805319 2.156064 3.455485 4.609902 4.940301 15 S 2.977501 2.977413 4.060028 4.849303 4.849358 16 O 3.385467 3.385201 4.034565 4.573162 4.573357 17 O 3.936265 3.936139 5.176945 6.090089 6.090170 18 H 3.490240 2.135621 2.687989 4.030773 4.869525 19 H 2.135621 3.490239 4.661292 4.869525 4.030774 6 7 8 9 10 6 C 0.000000 7 C 2.438036 0.000000 8 C 3.785054 2.960291 0.000000 9 H 3.921901 4.664792 2.631242 0.000000 10 H 3.393730 5.306740 4.569681 2.492363 0.000000 11 H 2.134045 4.569682 5.306742 4.305408 2.459052 12 H 1.090425 2.631243 4.664794 5.011958 4.305408 13 H 3.455484 1.081910 2.752948 4.961091 6.024639 14 H 4.250910 2.752960 1.081911 3.709843 5.565349 15 S 4.060157 2.801983 2.801809 4.536300 5.796512 16 O 4.034999 3.580110 3.579622 4.512554 5.382591 17 O 5.177131 3.363049 3.362766 5.554835 7.063571 18 H 4.661292 4.041208 1.081829 2.418008 4.748295 19 H 2.687990 1.081829 4.041208 5.613849 5.927922 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565350 3.709845 0.000000 14 H 6.024643 4.961100 2.164729 0.000000 15 S 5.796587 4.536506 2.673935 2.673864 0.000000 16 O 5.382869 4.513243 3.799099 3.798822 1.404685 17 O 7.063687 5.555143 2.790071 2.789882 1.407700 18 H 5.927921 5.613850 3.782794 1.795273 3.462381 19 H 4.748298 2.418011 1.795273 3.782806 3.462639 16 17 18 19 16 O 0.000000 17 O 2.648361 0.000000 18 H 4.104084 3.932705 0.000000 19 H 4.104839 3.933135 5.121460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830583 0.6602966 0.6333358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7480184252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742946675484E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675325 -0.000025169 -0.000976469 2 6 0.000675383 0.000024661 -0.000976664 3 6 0.000269707 0.000006170 -0.000204709 4 6 -0.000096314 0.000007015 0.000505609 5 6 -0.000096113 -0.000006736 0.000505248 6 6 0.000269911 -0.000006284 -0.000205004 7 6 0.001388496 0.000106200 -0.002327399 8 6 0.001388924 -0.000107512 -0.002328119 9 1 0.000019570 -0.000000046 -0.000015060 10 1 -0.000038410 -0.000001806 0.000092950 11 1 -0.000038362 0.000001851 0.000092875 12 1 0.000019610 0.000000035 -0.000015121 13 1 0.000107875 0.000044489 -0.000153114 14 1 0.000107899 -0.000044592 -0.000153108 15 16 -0.002873583 -0.000001170 0.004054348 16 8 -0.001538074 0.000001793 0.001981743 17 8 -0.000535090 0.000001285 0.000716205 18 1 0.000146652 -0.000022777 -0.000297161 19 1 0.000146594 0.000022595 -0.000297052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054348 RMS 0.000940328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156899 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.90876 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719600 -0.744346 -0.715803 2 6 0 0.719452 0.743802 -0.716261 3 6 0 1.863425 1.415957 -0.077030 4 6 0 2.894464 0.729155 0.451423 5 6 0 2.894611 -0.728550 0.451867 6 6 0 1.863712 -1.415881 -0.076171 7 6 0 -0.271872 -1.479947 -1.251200 8 6 0 -0.272157 1.478879 -1.252126 9 1 0 1.840801 2.506075 -0.065999 10 1 0 3.749639 1.230008 0.903654 11 1 0 3.749886 -1.228954 0.904403 12 1 0 1.841312 -2.505997 -0.064482 13 1 0 -1.101573 -1.079435 -1.818264 14 1 0 -1.101750 1.077862 -1.818993 15 16 0 -1.905115 0.000018 0.515800 16 8 0 -1.413154 0.000912 1.831133 17 8 0 -3.118846 -0.000155 -0.196407 18 1 0 -0.289978 2.559651 -1.211250 19 1 0 -0.289475 -2.560697 -1.209670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488149 0.000000 3 C 2.526515 1.472780 0.000000 4 C 2.874658 2.468679 1.346848 0.000000 5 C 2.468679 2.874658 2.437619 1.457705 0.000000 6 C 1.472780 2.526515 2.831838 2.437619 1.346848 7 C 1.345650 2.492778 3.784763 4.219567 3.673098 8 C 2.492780 1.345652 2.438344 3.673099 4.219568 9 H 3.499225 2.187663 1.090409 2.129642 3.441148 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393745 2.184292 1.089353 12 H 2.187663 3.499225 3.922036 3.441148 2.129642 13 H 2.155081 2.802631 4.248540 4.938703 4.609350 14 H 2.802639 2.155085 3.455576 4.609351 4.938707 15 S 2.993334 2.993249 4.069180 4.855074 4.855128 16 O 3.404545 3.404278 4.047148 4.581431 4.581630 17 O 3.944269 3.944142 5.180990 6.091919 6.092002 18 H 3.490145 2.135713 2.689170 4.031857 4.870301 19 H 2.135713 3.490144 4.661720 4.870301 4.031858 6 7 8 9 10 6 C 0.000000 7 C 2.438343 0.000000 8 C 3.784764 2.958826 0.000000 9 H 3.922036 4.664382 2.631848 0.000000 10 H 3.393745 5.306581 4.569919 2.492435 0.000000 11 H 2.134038 4.569919 5.306582 4.305431 2.458963 12 H 1.090409 2.631848 4.664384 5.012072 4.305431 13 H 3.455575 1.081839 2.748347 4.958214 6.023007 14 H 4.248546 2.748358 1.081840 3.710982 5.565242 15 S 4.069307 2.824902 2.824738 4.544304 5.799961 16 O 4.047587 3.605031 3.604545 4.523624 5.387515 17 O 5.181180 3.377519 3.377236 5.558444 7.063959 18 H 4.661721 4.039836 1.081692 2.419646 4.749660 19 H 2.689171 1.081691 4.039836 5.614111 5.928746 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565243 3.710983 0.000000 14 H 6.023011 4.958221 2.157297 0.000000 15 S 5.800036 4.544507 2.694208 2.694142 0.000000 16 O 5.387799 4.524323 3.818682 3.818404 1.404324 17 O 7.064080 5.558760 2.804400 2.804208 1.407261 18 H 5.928746 5.614112 3.777579 1.795557 3.484694 19 H 4.749662 2.419649 1.795558 3.777589 3.484939 16 17 18 19 16 O 0.000000 17 O 2.649586 0.000000 18 H 4.130952 3.947786 0.000000 19 H 4.131704 3.948217 5.120349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708100 0.6572234 0.6321563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4391086775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783708259240E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661564 -0.000019959 -0.000957098 2 6 0.000661581 0.000019411 -0.000957228 3 6 0.000269919 0.000005182 -0.000233302 4 6 -0.000115620 0.000007794 0.000497187 5 6 -0.000115432 -0.000007513 0.000496894 6 6 0.000270137 -0.000005329 -0.000233559 7 6 0.001241215 0.000120647 -0.002080785 8 6 0.001241496 -0.000121887 -0.002081261 9 1 0.000021447 0.000000025 -0.000021283 10 1 -0.000040754 -0.000001955 0.000091304 11 1 -0.000040711 0.000002001 0.000091244 12 1 0.000021488 -0.000000040 -0.000021333 13 1 0.000100184 0.000041011 -0.000144501 14 1 0.000100200 -0.000041112 -0.000144489 15 16 -0.002466296 -0.000001302 0.003606479 16 8 -0.001558367 0.000001824 0.001867091 17 8 -0.000501948 0.000001362 0.000736392 18 1 0.000124968 -0.000021307 -0.000255914 19 1 0.000124930 0.000021146 -0.000255839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606479 RMS 0.000851264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901525 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.15306 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724228 -0.744391 -0.722465 2 6 0 0.724080 0.743843 -0.722923 3 6 0 1.865323 1.416040 -0.078757 4 6 0 2.893618 0.729194 0.454913 5 6 0 2.893767 -0.728587 0.455355 6 6 0 1.865612 -1.415965 -0.077899 7 6 0 -0.263594 -1.479113 -1.265223 8 6 0 -0.263878 1.478036 -1.266151 9 1 0 1.842687 2.506145 -0.068004 10 1 0 3.746535 1.229967 0.911459 11 1 0 3.746785 -1.228909 0.912204 12 1 0 1.843201 -2.506068 -0.066491 13 1 0 -1.093707 -1.075798 -1.829580 14 1 0 -1.093883 1.074216 -1.830307 15 16 0 -1.911167 0.000014 0.524857 16 8 0 -1.421447 0.000922 1.840736 17 8 0 -3.121456 -0.000148 -0.192500 18 1 0 -0.280330 2.558911 -1.231270 19 1 0 -0.279830 -2.559969 -1.229684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488234 0.000000 3 C 2.526642 1.472832 0.000000 4 C 2.874705 2.468686 1.346830 0.000000 5 C 2.468686 2.874705 2.437703 1.457782 0.000000 6 C 1.472832 2.526643 2.832006 2.437703 1.346830 7 C 1.345434 2.492212 3.784428 4.219417 3.673228 8 C 2.492214 1.345435 2.438697 3.673228 4.219418 9 H 3.499322 2.187672 1.090393 2.129660 3.441245 10 H 3.962592 3.470267 2.134035 1.089345 2.184303 11 H 3.470267 3.962592 3.393768 2.184302 1.089345 12 H 2.187672 3.499322 3.922190 3.441244 2.129660 13 H 2.154163 2.800023 4.246233 4.937172 4.608842 14 H 2.800031 2.154167 3.455672 4.608843 4.937175 15 S 3.009195 3.009113 4.078156 4.860304 4.860357 16 O 3.424823 3.424554 4.060772 4.590280 4.590483 17 O 3.952726 3.952597 5.185219 6.093620 6.093706 18 H 3.489960 2.135820 2.690402 4.032992 4.871061 19 H 2.135820 3.489959 4.662077 4.871061 4.032993 6 7 8 9 10 6 C 0.000000 7 C 2.438696 0.000000 8 C 3.784430 2.957149 0.000000 9 H 3.922190 4.663907 2.632523 0.000000 10 H 3.393768 5.306429 4.570222 2.492511 0.000000 11 H 2.134036 4.570222 5.306430 4.305465 2.458876 12 H 1.090393 2.632523 4.663909 5.012213 4.305464 13 H 3.455671 1.081780 2.743745 4.955388 6.021443 14 H 4.246239 2.743755 1.081781 3.712085 5.565175 15 S 4.078280 2.847227 2.847072 4.552317 5.802743 16 O 4.061217 3.630166 3.629681 4.535857 5.392786 17 O 5.185414 3.391968 3.391682 5.562348 7.064079 18 H 4.662078 4.038201 1.081563 2.421399 4.751107 19 H 2.690403 1.081562 4.038201 5.614276 5.929563 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565176 3.712085 0.000000 14 H 6.021446 4.955395 2.150015 0.000000 15 S 5.802819 4.552517 2.714588 2.714528 0.000000 16 O 5.393077 4.536566 3.839005 3.838725 1.404052 17 O 7.064203 5.562673 2.819366 2.819170 1.406913 18 H 5.929563 5.614277 3.772356 1.795837 3.505933 19 H 4.751108 2.421401 1.795838 3.772365 3.506164 16 17 18 19 16 O 0.000000 17 O 2.650299 0.000000 18 H 4.157244 3.962300 0.000000 19 H 4.157996 3.962736 5.118880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586664 0.6541490 0.6309758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1299323996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820897878560E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639600 -0.000015960 -0.000927410 2 6 0.000639581 0.000015387 -0.000927480 3 6 0.000267955 0.000002991 -0.000254147 4 6 -0.000130838 0.000008701 0.000482332 5 6 -0.000130664 -0.000008426 0.000482097 6 6 0.000268187 -0.000003163 -0.000254373 7 6 0.001114376 0.000118781 -0.001861046 8 6 0.001114525 -0.000119948 -0.001861326 9 1 0.000022974 -0.000000058 -0.000026214 10 1 -0.000042433 -0.000002086 0.000088441 11 1 -0.000042395 0.000002133 0.000088394 12 1 0.000023015 0.000000041 -0.000026256 13 1 0.000092565 0.000036177 -0.000135161 14 1 0.000092572 -0.000036274 -0.000135144 15 16 -0.002119781 -0.000001430 0.003216841 16 8 -0.001556562 0.000001853 0.001754151 17 8 -0.000468511 0.000001426 0.000737947 18 1 0.000107926 -0.000018840 -0.000220846 19 1 0.000107906 0.000018697 -0.000220800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216841 RMS 0.000772975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746204 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.39737 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729078 -0.744425 -0.729495 2 6 0 0.728930 0.743873 -0.729953 3 6 0 1.867351 1.416124 -0.080786 4 6 0 2.892611 0.729229 0.458599 5 6 0 2.892760 -0.728620 0.459039 6 6 0 1.867641 -1.416050 -0.079930 7 6 0 -0.255446 -1.478255 -1.278945 8 6 0 -0.255729 1.477169 -1.279875 9 1 0 1.844851 2.506222 -0.070590 10 1 0 3.743097 1.229929 0.919720 11 1 0 3.743351 -1.228866 0.920461 12 1 0 1.845369 -2.506147 -0.069080 13 1 0 -1.085734 -1.072357 -1.841094 14 1 0 -1.085910 1.070767 -1.841819 15 16 0 -1.916868 0.000010 0.533701 16 8 0 -1.430441 0.000933 1.850597 17 8 0 -3.124104 -0.000139 -0.188263 18 1 0 -0.271146 2.558095 -1.250198 19 1 0 -0.270646 -2.559165 -1.248609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488298 0.000000 3 C 2.526749 1.472868 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468680 2.874734 2.437786 1.457849 0.000000 6 C 1.472868 2.526749 2.832174 2.437786 1.346818 7 C 1.345247 2.491634 3.784083 4.219278 3.673384 8 C 2.491636 1.345248 2.439059 3.673384 4.219279 9 H 3.499402 2.187674 1.090378 2.129682 3.441340 10 H 3.962612 3.470285 2.134035 1.089339 2.184311 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187673 3.499402 3.922350 3.441340 2.129681 13 H 2.153308 2.797558 4.244047 4.935740 4.608382 14 H 2.797565 2.153312 3.455757 4.608383 4.935743 15 S 3.025042 3.024963 4.086965 4.865027 4.865080 16 O 3.446151 3.445879 4.075345 4.599658 4.599864 17 O 3.961554 3.961421 5.189602 6.095184 6.095272 18 H 3.489731 2.135933 2.691615 4.034116 4.871785 19 H 2.135933 3.489730 4.662377 4.871785 4.034117 6 7 8 9 10 6 C 0.000000 7 C 2.439059 0.000000 8 C 3.784084 2.955425 0.000000 9 H 3.922350 4.663414 2.633203 0.000000 10 H 3.393794 5.306292 4.570554 2.492584 0.000000 11 H 2.134035 4.570554 5.306293 4.305504 2.458795 12 H 1.090378 2.633203 4.663416 5.012370 4.305504 13 H 3.455756 1.081731 2.739336 4.952701 6.019986 14 H 4.244052 2.739345 1.081732 3.713105 5.565136 15 S 4.087087 2.869020 2.868874 4.560351 5.804905 16 O 4.075797 3.655495 3.655007 4.549173 5.398376 17 O 5.189804 3.406407 3.406117 5.566526 7.063933 18 H 4.662378 4.036483 1.081443 2.423141 4.752549 19 H 2.691616 1.081442 4.036483 5.614375 5.930347 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565136 3.713105 0.000000 14 H 6.019988 4.952707 2.143124 0.000000 15 S 5.804980 4.560547 2.735034 2.734978 0.000000 16 O 5.398674 4.549894 3.859969 3.859686 1.403861 17 O 7.064062 5.566861 2.834864 2.834664 1.406645 18 H 5.930347 5.614376 3.767346 1.796107 3.526259 19 H 4.752550 2.423142 1.796108 3.767354 3.526478 16 17 18 19 16 O 0.000000 17 O 2.650555 0.000000 18 H 4.183058 3.976385 0.000000 19 H 4.183814 3.976829 5.117261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466257 0.6510816 0.6297908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8206326185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854916507944E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000612091 -0.000012893 -0.000889657 2 6 0.000612042 0.000012308 -0.000889680 3 6 0.000263583 0.000000206 -0.000266713 4 6 -0.000141491 0.000009634 0.000461511 5 6 -0.000141330 -0.000009369 0.000461326 6 6 0.000263825 -0.000000396 -0.000266919 7 6 0.001005394 0.000107970 -0.001667489 8 6 0.001005424 -0.000109069 -0.001667605 9 1 0.000024010 -0.000000261 -0.000029675 10 1 -0.000043374 -0.000002195 0.000084504 11 1 -0.000043340 0.000002241 0.000084468 12 1 0.000024050 0.000000240 -0.000029711 13 1 0.000085344 0.000030898 -0.000125816 14 1 0.000085345 -0.000030990 -0.000125795 15 16 -0.001830184 -0.000001554 0.002882305 16 8 -0.001535958 0.000001880 0.001644053 17 8 -0.000434384 0.000001477 0.000723506 18 1 0.000094478 -0.000016017 -0.000191318 19 1 0.000094475 0.000015891 -0.000191295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882305 RMS 0.000704358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.64169 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734105 -0.744452 -0.736823 2 6 0 0.733956 0.743894 -0.737282 3 6 0 1.869492 1.416203 -0.083082 4 6 0 2.891460 0.729260 0.462430 5 6 0 2.891611 -0.728648 0.462869 6 6 0 1.869785 -1.416131 -0.082228 7 6 0 -0.247407 -1.477429 -1.292370 8 6 0 -0.247690 1.476335 -1.293301 9 1 0 1.847270 2.506302 -0.073691 10 1 0 3.739369 1.229895 0.928332 11 1 0 3.739625 -1.228826 0.929069 12 1 0 1.847792 -2.506228 -0.072185 13 1 0 -1.077688 -1.069185 -1.852744 14 1 0 -1.077865 1.067585 -1.853466 15 16 0 -1.922259 0.000005 0.542358 16 8 0 -1.440062 0.000945 1.860679 17 8 0 -3.126764 -0.000130 -0.183773 18 1 0 -0.262310 2.557276 -1.268129 19 1 0 -0.261810 -2.558357 -1.266538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526838 1.472895 0.000000 4 C 2.874755 2.468672 1.346808 0.000000 5 C 2.468672 2.874755 2.437863 1.457909 0.000000 6 C 1.472894 2.526838 2.832334 2.437863 1.346808 7 C 1.345085 2.491079 3.783748 4.219157 3.673550 8 C 2.491080 1.345086 2.439407 3.673550 4.219158 9 H 3.499468 2.187671 1.090366 2.129703 3.441431 10 H 3.962625 3.470298 2.134036 1.089335 2.184317 11 H 3.470298 3.962625 3.393822 2.184317 1.089334 12 H 2.187670 3.499468 3.922506 3.441430 2.129702 13 H 2.152516 2.795276 4.242019 4.934427 4.607967 14 H 2.795282 2.152519 3.455822 4.607969 4.934430 15 S 3.040853 3.040778 4.095628 4.869301 4.869353 16 O 3.468376 3.468101 4.090759 4.609514 4.609725 17 O 3.970666 3.970530 5.194104 6.096606 6.096698 18 H 3.489489 2.136048 2.692762 4.035188 4.872460 19 H 2.136047 3.489488 4.662633 4.872460 4.035188 6 7 8 9 10 6 C 0.000000 7 C 2.439406 0.000000 8 C 3.783749 2.953764 0.000000 9 H 3.922507 4.662935 2.633845 0.000000 10 H 3.393822 5.306176 4.570889 2.492649 0.000000 11 H 2.134036 4.570888 5.306176 4.305545 2.458721 12 H 1.090365 2.633844 4.662936 5.012530 4.305544 13 H 3.455821 1.081689 2.735241 4.950204 6.018654 14 H 4.242024 2.735249 1.081689 3.714017 5.565113 15 S 4.095747 2.890358 2.890220 4.568413 5.806517 16 O 4.091219 3.680996 3.680504 4.563458 5.404266 17 O 5.194312 3.420834 3.420536 5.570937 7.063535 18 H 4.662633 4.034805 1.081333 2.424791 4.753927 19 H 2.692762 1.081332 4.034805 5.614434 5.931083 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565113 3.714017 0.000000 14 H 6.018656 4.950209 2.136770 0.000000 15 S 5.806592 4.568605 2.755536 2.755485 0.000000 16 O 5.404571 4.564193 3.881495 3.881208 1.403740 17 O 7.063669 5.571282 2.850799 2.850592 1.406449 18 H 5.931082 5.614435 3.762689 1.796365 3.545832 19 H 4.753928 2.424792 1.796365 3.762697 3.546041 16 17 18 19 16 O 0.000000 17 O 2.650425 0.000000 18 H 4.208487 3.990143 0.000000 19 H 4.209250 3.990597 5.115633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346910 0.6480267 0.6285981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5114273856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886115622382E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581197 -0.000010566 -0.000846073 2 6 0.000581119 0.000009977 -0.000846049 3 6 0.000256804 -0.000002670 -0.000271348 4 6 -0.000147501 0.000010502 0.000435649 5 6 -0.000147347 -0.000010254 0.000435496 6 6 0.000257050 0.000002470 -0.000271528 7 6 0.000911772 0.000093478 -0.001498464 8 6 0.000911700 -0.000094510 -0.001498447 9 1 0.000024495 -0.000000532 -0.000031668 10 1 -0.000043555 -0.000002279 0.000079694 11 1 -0.000043525 0.000002324 0.000079668 12 1 0.000024535 0.000000511 -0.000031699 13 1 0.000078734 0.000025795 -0.000116923 14 1 0.000078725 -0.000025885 -0.000116895 15 16 -0.001592111 -0.000001669 0.002598008 16 8 -0.001500101 0.000001903 0.001537858 17 8 -0.000399503 0.000001518 0.000695980 18 1 0.000083751 -0.000013262 -0.000166632 19 1 0.000083761 0.000013149 -0.000166628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598008 RMS 0.000644208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804827 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.88602 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739267 -0.744472 -0.744383 2 6 0 0.739118 0.743909 -0.744841 3 6 0 1.871728 1.416275 -0.085602 4 6 0 2.890191 0.729287 0.466350 5 6 0 2.890343 -0.728673 0.466787 6 6 0 1.872023 -1.416205 -0.084749 7 6 0 -0.239451 -1.476667 -1.305518 8 6 0 -0.239736 1.475563 -1.306447 9 1 0 1.849907 2.506378 -0.077216 10 1 0 3.735403 1.229865 0.937178 11 1 0 3.735662 -1.228791 0.937913 12 1 0 1.850432 -2.506308 -0.075714 13 1 0 -1.069582 -1.066312 -1.864498 14 1 0 -1.069761 1.064703 -1.865216 15 16 0 -1.927391 -0.000001 0.550863 16 8 0 -1.450229 0.000958 1.870947 17 8 0 -3.129409 -0.000119 -0.179113 18 1 0 -0.253731 2.556495 -1.285174 19 1 0 -0.253229 -2.557588 -1.283582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488382 0.000000 3 C 2.526912 1.472914 0.000000 4 C 2.874772 2.468666 1.346800 0.000000 5 C 2.468666 2.874772 2.437932 1.457961 0.000000 6 C 1.472914 2.526912 2.832479 2.437932 1.346800 7 C 1.344943 2.490565 3.783435 4.219053 3.673714 8 C 2.490566 1.344944 2.439725 3.673714 4.219054 9 H 3.499523 2.187664 1.090355 2.129720 3.441512 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470312 3.962636 3.393848 2.184322 1.089330 12 H 2.187663 3.499523 3.922653 3.441512 2.129720 13 H 2.151784 2.793193 4.240166 4.933237 4.607591 14 H 2.793199 2.151787 3.455862 4.607593 4.933240 15 S 3.056626 3.056553 4.104172 4.873201 4.873252 16 O 3.491348 3.491069 4.106897 4.619805 4.620021 17 O 3.979981 3.979840 5.198681 6.097888 6.097983 18 H 3.489253 2.136159 2.693817 4.036182 4.873079 19 H 2.136159 3.489252 4.662852 4.873079 4.036183 6 7 8 9 10 6 C 0.000000 7 C 2.439724 0.000000 8 C 3.783436 2.952231 0.000000 9 H 3.922653 4.662488 2.634425 0.000000 10 H 3.393848 5.306078 4.571209 2.492705 0.000000 11 H 2.134037 4.571209 5.306079 4.305583 2.458656 12 H 1.090354 2.634424 4.662489 5.012686 4.305583 13 H 3.455860 1.081651 2.731519 4.947919 6.017449 14 H 4.240171 2.731527 1.081651 3.714812 5.565095 15 S 4.104287 2.911328 2.911198 4.576505 5.807670 16 O 4.107366 3.706655 3.706156 4.578577 5.410445 17 O 5.198896 3.435235 3.434928 5.575527 7.062903 18 H 4.662852 4.033239 1.081232 2.426307 4.755206 19 H 2.693817 1.081231 4.033239 5.614469 5.931759 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565094 3.714811 0.000000 14 H 6.017452 4.947925 2.131015 0.000000 15 S 5.807744 4.576693 2.776117 2.776069 0.000000 16 O 5.410757 4.579327 3.903525 3.903232 1.403676 17 O 7.063043 5.575885 2.867085 2.866869 1.406312 18 H 5.931758 5.614470 3.758452 1.796607 3.564806 19 H 4.755207 2.426308 1.796608 3.758459 3.565004 16 17 18 19 16 O 0.000000 17 O 2.649980 0.000000 18 H 4.233613 4.003644 0.000000 19 H 4.234386 4.004112 5.114084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228678 0.6449864 0.6273950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2025465225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914799783146E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548590 -0.000008828 -0.000798712 2 6 0.000548491 0.000008244 -0.000798662 3 6 0.000247812 -0.000005294 -0.000269066 4 6 -0.000149115 0.000011212 0.000405958 5 6 -0.000148971 -0.000010981 0.000405839 6 6 0.000248062 0.000005089 -0.000269237 7 6 0.000831255 0.000078562 -0.001351712 8 6 0.000831091 -0.000079535 -0.001351576 9 1 0.000024437 -0.000000821 -0.000032338 10 1 -0.000043014 -0.000002335 0.000074260 11 1 -0.000042987 0.000002377 0.000074237 12 1 0.000024477 0.000000800 -0.000032365 13 1 0.000072827 0.000021222 -0.000108723 14 1 0.000072812 -0.000021308 -0.000108691 15 16 -0.001399228 -0.000001780 0.002358076 16 8 -0.001452584 0.000001926 0.001436537 17 8 -0.000364123 0.000001552 0.000658371 18 1 0.000075073 -0.000010804 -0.000146091 19 1 0.000075095 0.000010703 -0.000146104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358076 RMS 0.000591360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996805 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.13036 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744531 -0.744489 -0.752110 2 6 0 0.744380 0.743920 -0.752568 3 6 0 1.874037 1.416338 -0.088296 4 6 0 2.888832 0.729311 0.470303 5 6 0 2.888986 -0.728695 0.470739 6 6 0 1.874334 -1.416270 -0.087445 7 6 0 -0.231557 -1.475983 -1.318417 8 6 0 -0.231843 1.474869 -1.319345 9 1 0 1.852715 2.506450 -0.081063 10 1 0 3.731256 1.229839 0.946145 11 1 0 3.731518 -1.228759 0.946878 12 1 0 1.853245 -2.506382 -0.079563 13 1 0 -1.061412 -1.063738 -1.876348 14 1 0 -1.061593 1.062119 -1.877060 15 16 0 -1.932319 -0.000008 0.559260 16 8 0 -1.460867 0.000972 1.881374 17 8 0 -3.132010 -0.000107 -0.174364 18 1 0 -0.245335 2.555776 -1.301451 19 1 0 -0.244830 -2.556880 -1.299862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874788 2.468663 1.346792 0.000000 5 C 2.468663 2.874788 2.437993 1.458006 0.000000 6 C 1.472930 2.526975 2.832608 2.437992 1.346792 7 C 1.344817 2.490102 3.783152 4.218965 3.673868 8 C 2.490103 1.344818 2.440007 3.673868 4.218966 9 H 3.499569 2.187656 1.090345 2.129734 3.441585 10 H 3.962647 3.470327 2.134038 1.089327 2.184327 11 H 3.470327 3.962647 3.393871 2.184326 1.089327 12 H 2.187655 3.499569 3.922785 3.441584 2.129733 13 H 2.151107 2.791307 4.238486 4.932162 4.607246 14 H 2.791314 2.151110 3.455875 4.607248 4.932165 15 S 3.072372 3.072302 4.112628 4.876814 4.876864 16 O 3.514930 3.514646 4.123644 4.630495 4.630715 17 O 3.989419 3.989273 5.203290 6.099031 6.099130 18 H 3.489034 2.136266 2.694773 4.037089 4.873641 19 H 2.136265 3.489033 4.663041 4.873641 4.037090 6 7 8 9 10 6 C 0.000000 7 C 2.440007 0.000000 8 C 3.783153 2.950852 0.000000 9 H 3.922785 4.662082 2.634936 0.000000 10 H 3.393871 5.305996 4.571503 2.492751 0.000000 11 H 2.134038 4.571503 5.305997 4.305619 2.458598 12 H 1.090345 2.634935 4.662083 5.012833 4.305618 13 H 3.455873 1.081616 2.728180 4.945850 6.016364 14 H 4.238491 2.728187 1.081616 3.715494 5.565072 15 S 4.112740 2.932024 2.931900 4.584630 5.808467 16 O 4.124123 3.732460 3.731953 4.594388 5.416910 17 O 5.203513 3.449594 3.449276 5.580235 7.062063 18 H 4.663041 4.031818 1.081139 2.427673 4.756372 19 H 2.694773 1.081138 4.031818 5.614489 5.932373 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565071 3.715493 0.000000 14 H 6.016366 4.945855 2.125858 0.000000 15 S 5.808539 4.584812 2.796817 2.796772 0.000000 16 O 5.417230 4.595154 3.926021 3.925720 1.403657 17 O 7.062208 5.580607 2.883650 2.883423 1.406223 18 H 5.932373 5.614490 3.754646 1.796834 3.583321 19 H 4.756374 2.427674 1.796835 3.754653 3.583511 16 17 18 19 16 O 0.000000 17 O 2.649297 0.000000 18 H 4.258511 4.016934 0.000000 19 H 4.259298 4.017417 5.112657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111615 0.6419606 0.6261789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8941824867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941232764700E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515515 -0.000007562 -0.000749452 2 6 0.000515397 0.000006990 -0.000749365 3 6 0.000236977 -0.000007479 -0.000261303 4 6 -0.000146849 0.000011693 0.000373804 5 6 -0.000146713 -0.000011483 0.000373705 6 6 0.000237231 0.000007273 -0.000261459 7 6 0.000761867 0.000064937 -0.001224649 8 6 0.000761625 -0.000065853 -0.001224420 9 1 0.000023898 -0.000001086 -0.000031921 10 1 -0.000041834 -0.000002360 0.000068449 11 1 -0.000041809 0.000002399 0.000068432 12 1 0.000023938 0.000001064 -0.000031947 13 1 0.000067641 0.000017314 -0.000101313 14 1 0.000067620 -0.000017397 -0.000101275 15 16 -0.001244790 -0.000001890 0.002156213 16 8 -0.001396923 0.000001950 0.001340908 17 8 -0.000328728 0.000001580 0.000613679 18 1 0.000067953 -0.000008731 -0.000129031 19 1 0.000067985 0.000008640 -0.000129056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156213 RMS 0.000544777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247931 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.37470 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749869 -0.744503 -0.759947 2 6 0 0.749717 0.743928 -0.760404 3 6 0 1.876398 1.416392 -0.091115 4 6 0 2.887415 0.729332 0.474236 5 6 0 2.887570 -0.728714 0.474672 6 6 0 1.876698 -1.416327 -0.090266 7 6 0 -0.223700 -1.475378 -1.331103 8 6 0 -0.223989 1.474254 -1.332028 9 1 0 1.855649 2.506515 -0.085126 10 1 0 3.726990 1.229816 0.955125 11 1 0 3.727254 -1.228731 0.955855 12 1 0 1.856184 -2.506450 -0.083629 13 1 0 -1.053166 -1.061445 -1.888301 14 1 0 -1.053350 1.059817 -1.889008 15 16 0 -1.937102 -0.000016 0.567592 16 8 0 -1.471905 0.000988 1.891934 17 8 0 -3.134540 -0.000094 -0.169602 18 1 0 -0.237064 2.555126 -1.317079 19 1 0 -0.236554 -2.556242 -1.315494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874805 2.468664 1.346785 0.000000 5 C 2.468664 2.874805 2.438045 1.458046 0.000000 6 C 1.472945 2.527028 2.832719 2.438045 1.346785 7 C 1.344705 2.489690 3.782898 4.218890 3.674008 8 C 2.489690 1.344706 2.440254 3.674008 4.218890 9 H 3.499607 2.187647 1.090337 2.129743 3.441648 10 H 3.962658 3.470343 2.134038 1.089323 2.184330 11 H 3.470343 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499607 3.922901 3.441647 2.129743 13 H 2.150481 2.789607 4.236968 4.931191 4.606924 14 H 2.789613 2.150484 3.455862 4.606926 4.931194 15 S 3.088112 3.088045 4.121031 4.880229 4.880277 16 O 3.538999 3.538709 4.140892 4.641554 4.641780 17 O 3.998910 3.998758 5.207888 6.100043 6.100146 18 H 3.488837 2.136367 2.695631 4.037908 4.874147 19 H 2.136366 3.488836 4.663206 4.874148 4.037909 6 7 8 9 10 6 C 0.000000 7 C 2.440253 0.000000 8 C 3.782898 2.949632 0.000000 9 H 3.922901 4.661719 2.635379 0.000000 10 H 3.393891 5.305927 4.571767 2.492789 0.000000 11 H 2.134038 4.571767 5.305927 4.305649 2.458547 12 H 1.090337 2.635378 4.661719 5.012965 4.305649 13 H 3.455861 1.081583 2.725206 4.943984 6.015383 14 H 4.236973 2.725213 1.081584 3.716073 5.565037 15 S 4.121139 2.952539 2.952421 4.592788 5.809011 16 O 4.141382 3.758410 3.757890 4.610753 5.423665 17 O 5.208120 3.463890 3.463559 5.584998 7.061040 18 H 4.663207 4.030550 1.081054 2.428892 4.757424 19 H 2.695631 1.081053 4.030550 5.614501 5.932927 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565036 3.716072 0.000000 14 H 6.015386 4.943990 2.121262 0.000000 15 S 5.809081 4.592964 2.817692 2.817649 0.000000 16 O 5.423994 4.611537 3.948960 3.948649 1.403671 17 O 7.061191 5.585385 2.900433 2.900193 1.406169 18 H 5.932927 5.614502 3.751254 1.797046 3.601510 19 H 4.757425 2.428893 1.797047 3.751260 3.601690 16 17 18 19 16 O 0.000000 17 O 2.648450 0.000000 18 H 4.283249 4.030040 0.000000 19 H 4.284054 4.030544 5.111368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995768 0.6389474 0.6249470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5864686487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965645301443E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482896 -0.000006674 -0.000699899 2 6 0.000482754 0.000006116 -0.000699780 3 6 0.000224804 -0.000009153 -0.000249630 4 6 -0.000141403 0.000011917 0.000340533 5 6 -0.000141274 -0.000011726 0.000340454 6 6 0.000225065 0.000008948 -0.000249788 7 6 0.000701908 0.000053278 -0.001114659 8 6 0.000701604 -0.000054141 -0.001114353 9 1 0.000022977 -0.000001295 -0.000030692 10 1 -0.000040128 -0.000002354 0.000062501 11 1 -0.000040108 0.000002388 0.000062491 12 1 0.000023009 0.000001274 -0.000030710 13 1 0.000063131 0.000014072 -0.000094681 14 1 0.000063106 -0.000014149 -0.000094643 15 16 -0.001122131 -0.000001995 0.001986223 16 8 -0.001336408 0.000001975 0.001251583 17 8 -0.000293910 0.000001603 0.000564765 18 1 0.000062035 -0.000007046 -0.000114840 19 1 0.000062071 0.000006963 -0.000114875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986223 RMS 0.000503592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516680 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.61904 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755257 -0.744514 -0.767845 2 6 0 0.755104 0.743933 -0.768300 3 6 0 1.878795 1.416438 -0.094015 4 6 0 2.885970 0.729351 0.478102 5 6 0 2.886127 -0.728730 0.478537 6 6 0 1.879098 -1.416375 -0.093168 7 6 0 -0.215860 -1.474849 -1.343610 8 6 0 -0.216153 1.473715 -1.344531 9 1 0 1.858661 2.506571 -0.089309 10 1 0 3.722662 1.229797 0.964020 11 1 0 3.722929 -1.228706 0.964750 12 1 0 1.859201 -2.506509 -0.087815 13 1 0 -1.044824 -1.059407 -1.900372 14 1 0 -1.045012 1.057768 -1.901073 15 16 0 -1.941796 -0.000025 0.575902 16 8 0 -1.483283 0.001006 1.902611 17 8 0 -3.136974 -0.000080 -0.164896 18 1 0 -0.228870 2.554545 -1.332166 19 1 0 -0.228354 -2.555673 -1.330587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527073 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438089 1.458081 0.000000 6 C 1.472958 2.527073 2.832813 2.438089 1.346777 7 C 1.344605 2.489326 3.782671 4.218824 3.674130 8 C 2.489326 1.344606 2.440467 3.674131 4.218825 9 H 3.499638 2.187639 1.090330 2.129749 3.441702 10 H 3.962669 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962669 3.393906 2.184333 1.089319 12 H 2.187638 3.499638 3.923001 3.441701 2.129749 13 H 2.149900 2.788075 4.235597 4.930308 4.606618 14 H 2.788081 2.149903 3.455828 4.606620 4.930311 15 S 3.103871 3.103807 4.129416 4.883531 4.883578 16 O 3.563453 3.563156 4.158549 4.652965 4.653197 17 O 4.008390 4.008231 5.212435 6.100931 6.101039 18 H 3.488661 2.136462 2.696397 4.038643 4.874602 19 H 2.136461 3.488660 4.663352 4.874602 4.038643 6 7 8 9 10 6 C 0.000000 7 C 2.440466 0.000000 8 C 3.782672 2.948564 0.000000 9 H 3.923001 4.661396 2.635759 0.000000 10 H 3.393906 5.305866 4.571998 2.492821 0.000000 11 H 2.134038 4.571998 5.305867 4.305674 2.458503 12 H 1.090329 2.635759 4.661397 5.013081 4.305674 13 H 3.455826 1.081553 2.722566 4.942305 6.014493 14 H 4.235602 2.722573 1.081554 3.716562 5.564986 15 S 4.129520 2.972959 2.972847 4.600979 5.809405 16 O 4.159051 3.784502 3.783969 4.627548 5.430722 17 O 5.212678 3.478105 3.477759 5.589757 7.059862 18 H 4.663352 4.029431 1.080976 2.429976 4.758365 19 H 2.696398 1.080975 4.029431 5.614510 5.933425 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716562 0.000000 14 H 6.014496 4.942310 2.117176 0.000000 15 S 5.809472 4.601148 2.838800 2.838759 0.000000 16 O 5.431060 4.628351 3.972330 3.972007 1.403706 17 O 7.060019 5.590160 2.917386 2.917132 1.406140 18 H 5.933424 5.614510 3.748238 1.797243 3.619485 19 H 4.758366 2.429977 1.797245 3.748245 3.619657 16 17 18 19 16 O 0.000000 17 O 2.647504 0.000000 18 H 4.307888 4.042981 0.000000 19 H 4.308714 4.043507 5.110218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881176 0.6359438 0.6236965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2794844293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988242577500E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451423 -0.000006056 -0.000651409 2 6 0.000451283 0.000005520 -0.000651287 3 6 0.000211813 -0.000010327 -0.000235518 4 6 -0.000133521 0.000011859 0.000307339 5 6 -0.000133395 -0.000011694 0.000307267 6 6 0.000212058 0.000010126 -0.000235655 7 6 0.000649915 0.000043667 -0.001019266 8 6 0.000649554 -0.000044481 -0.001018883 9 1 0.000021775 -0.000001436 -0.000028919 10 1 -0.000038037 -0.000002317 0.000056637 11 1 -0.000038017 0.000002351 0.000056624 12 1 0.000021820 0.000001416 -0.000028942 13 1 0.000059236 0.000011420 -0.000088782 14 1 0.000059203 -0.000011498 -0.000088734 15 16 -0.001024959 -0.000002103 0.001842345 16 8 -0.001273984 0.000002003 0.001169000 17 8 -0.000260338 0.000001626 0.000514211 18 1 0.000057061 -0.000005701 -0.000102993 19 1 0.000057108 0.000005625 -0.000103037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842345 RMS 0.000467100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.86339 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760679 -0.744523 -0.775761 2 6 0 0.760523 0.743935 -0.776214 3 6 0 1.881211 1.416476 -0.096958 4 6 0 2.884525 0.729367 0.481860 5 6 0 2.884683 -0.728744 0.482294 6 6 0 1.881517 -1.416415 -0.096112 7 6 0 -0.208019 -1.474388 -1.355969 8 6 0 -0.208317 1.473245 -1.356884 9 1 0 1.861711 2.506619 -0.093529 10 1 0 3.718324 1.229780 0.972752 11 1 0 3.718593 -1.228683 0.973479 12 1 0 1.862257 -2.506561 -0.092039 13 1 0 -1.036370 -1.057596 -1.912579 14 1 0 -1.036563 1.055946 -1.913271 15 16 0 -1.946449 -0.000035 0.584225 16 8 0 -1.494952 0.001025 1.913389 17 8 0 -3.139291 -0.000065 -0.160301 18 1 0 -0.220718 2.554030 -1.346804 19 1 0 -0.220195 -2.555168 -1.345232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488459 0.000000 3 C 2.527110 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468673 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527110 2.832891 2.438126 1.346769 7 C 1.344515 2.489006 3.782471 4.218766 3.674235 8 C 2.489006 1.344515 2.440648 3.674236 4.218766 9 H 3.499663 2.187631 1.090323 2.129753 3.441747 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393918 2.184335 1.089315 12 H 2.187630 3.499663 3.923085 3.441747 2.129752 13 H 2.149361 2.786693 4.234358 4.929502 4.606323 14 H 2.786700 2.149364 3.455775 4.606326 4.929505 15 S 3.119673 3.119612 4.137812 4.886800 4.886844 16 O 3.588208 3.587903 4.176538 4.664716 4.664954 17 O 4.017807 4.017640 5.216899 6.101705 6.101817 18 H 3.488507 2.136550 2.697082 4.039300 4.875010 19 H 2.136550 3.488506 4.663481 4.875010 4.039300 6 7 8 9 10 6 C 0.000000 7 C 2.440648 0.000000 8 C 3.782472 2.947634 0.000000 9 H 3.923086 4.661112 2.636085 0.000000 10 H 3.393918 5.305811 4.572197 2.492847 0.000000 11 H 2.134038 4.572197 5.305812 4.305694 2.458463 12 H 1.090323 2.636085 4.661112 5.013180 4.305694 13 H 3.455773 1.081525 2.720225 4.940794 6.013678 14 H 4.234363 2.720232 1.081525 3.716976 5.564916 15 S 4.137911 2.993360 2.993253 4.609203 5.809737 16 O 4.177053 3.810740 3.810190 4.644665 5.438095 17 O 5.217153 3.492221 3.491857 5.594457 7.058556 18 H 4.663481 4.028448 1.080903 2.430938 4.759205 19 H 2.697082 1.080902 4.028448 5.614516 5.933870 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716975 0.000000 14 H 6.013682 4.940799 2.113541 0.000000 15 S 5.809802 4.609365 2.860193 2.860153 0.000000 16 O 5.438443 4.645490 3.996123 3.995786 1.403755 17 O 7.058721 5.594878 2.934472 2.934200 1.406127 18 H 5.933870 5.614517 3.745561 1.797427 3.637343 19 H 4.759206 2.430939 1.797428 3.745567 3.637507 16 17 18 19 16 O 0.000000 17 O 2.646516 0.000000 18 H 4.332478 4.055768 0.000000 19 H 4.333329 4.056320 5.109198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767879 0.6329469 0.6224247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9732735503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100921019878E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421607 -0.000005667 -0.000605086 2 6 0.000421455 0.000005144 -0.000604940 3 6 0.000198556 -0.000011054 -0.000220236 4 6 -0.000123984 0.000011581 0.000275221 5 6 -0.000123869 -0.000011433 0.000275166 6 6 0.000198811 0.000010863 -0.000220383 7 6 0.000604674 0.000035908 -0.000936269 8 6 0.000604255 -0.000036682 -0.000935819 9 1 0.000020413 -0.000001511 -0.000026843 10 1 -0.000035694 -0.000002254 0.000051012 11 1 -0.000035674 0.000002286 0.000051003 12 1 0.000020456 0.000001492 -0.000026865 13 1 0.000055872 0.000009272 -0.000083515 14 1 0.000055834 -0.000009349 -0.000083463 15 16 -0.000947762 -0.000002213 0.001719585 16 8 -0.001212163 0.000002034 0.001093258 17 8 -0.000228512 0.000001650 0.000464295 18 1 0.000052834 -0.000004637 -0.000093032 19 1 0.000052892 0.000004568 -0.000093089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719585 RMS 0.000434739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.10774 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766118 -0.744531 -0.783662 2 6 0 0.765960 0.743936 -0.784114 3 6 0 1.883633 1.416507 -0.099912 4 6 0 2.883106 0.729382 0.485478 5 6 0 2.883266 -0.728757 0.485911 6 6 0 1.883943 -1.416449 -0.099068 7 6 0 -0.200163 -1.473990 -1.368203 8 6 0 -0.200467 1.472836 -1.369112 9 1 0 1.864766 2.506659 -0.097720 10 1 0 3.714023 1.229765 0.981253 11 1 0 3.714295 -1.228662 0.981980 12 1 0 1.865318 -2.506603 -0.096233 13 1 0 -1.027787 -1.055984 -1.924933 14 1 0 -1.027987 1.054323 -1.925616 15 16 0 -1.951099 -0.000047 0.592589 16 8 0 -1.506873 0.001046 1.924257 17 8 0 -3.141477 -0.000048 -0.155863 18 1 0 -0.212581 2.553573 -1.361066 19 1 0 -0.212049 -2.554724 -1.359503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527141 1.472983 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468680 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832956 2.438157 1.346762 7 C 1.344432 2.488725 3.782293 4.218712 3.674323 8 C 2.488726 1.344433 2.440803 3.674323 4.218712 9 H 3.499683 2.187625 1.090317 2.129754 3.441785 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470392 3.962690 3.393926 2.184336 1.089311 12 H 2.187624 3.499682 3.923155 3.441784 2.129753 13 H 2.148859 2.785446 4.233235 4.928762 4.606037 14 H 2.785453 2.148863 3.455706 4.606040 4.928766 15 S 3.135537 3.135479 4.146246 4.890100 4.890141 16 O 3.613198 3.612883 4.194797 4.676801 4.677047 17 O 4.027118 4.026943 5.221254 6.102375 6.102493 18 H 3.488372 2.136634 2.697693 4.039886 4.875375 19 H 2.136633 3.488371 4.663596 4.875376 4.039887 6 7 8 9 10 6 C 0.000000 7 C 2.440802 0.000000 8 C 3.782294 2.946826 0.000000 9 H 3.923155 4.660861 2.636364 0.000000 10 H 3.393926 5.305760 4.572366 2.492869 0.000000 11 H 2.134038 4.572366 5.305760 4.305709 2.458427 12 H 1.090317 2.636363 4.660861 5.013262 4.305709 13 H 3.455704 1.081498 2.718148 4.939432 6.012930 14 H 4.233241 2.718155 1.081498 3.717324 5.564829 15 S 4.146339 3.013800 3.013697 4.617459 5.810086 16 O 4.195327 3.837124 3.836554 4.662020 5.445801 17 O 5.221519 3.506223 3.505838 5.599056 7.057149 18 H 4.663596 4.027589 1.080835 2.431792 4.759953 19 H 2.697693 1.080834 4.027588 5.614521 5.934268 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564827 3.717323 0.000000 14 H 6.012934 4.939438 2.110307 0.000000 15 S 5.810147 4.617612 2.881913 2.881872 0.000000 16 O 5.446160 4.662869 4.020335 4.019981 1.403809 17 O 7.057322 5.599497 2.951659 2.951366 1.406122 18 H 5.934267 5.614522 3.743182 1.797597 3.655159 19 H 4.759954 2.431793 1.797598 3.743188 3.655316 16 17 18 19 16 O 0.000000 17 O 2.645531 0.000000 18 H 4.357056 4.068406 0.000000 19 H 4.357936 4.068988 5.108297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655926 0.6299539 0.6211288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6678699749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102871816812E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393794 -0.000005442 -0.000561655 2 6 0.000393625 0.000004936 -0.000561485 3 6 0.000185557 -0.000011417 -0.000204897 4 6 -0.000113534 0.000011120 0.000244997 5 6 -0.000113419 -0.000010988 0.000244941 6 6 0.000185819 0.000011233 -0.000205044 7 6 0.000565151 0.000029728 -0.000863801 8 6 0.000564680 -0.000030463 -0.000863293 9 1 0.000018981 -0.000001525 -0.000024658 10 1 -0.000033219 -0.000002173 0.000045751 11 1 -0.000033201 0.000002201 0.000045744 12 1 0.000019021 0.000001508 -0.000024679 13 1 0.000052957 0.000007534 -0.000078788 14 1 0.000052915 -0.000007606 -0.000078733 15 16 -0.000885753 -0.000002336 0.001613706 16 8 -0.001152890 0.000002075 0.001024371 17 8 -0.000198966 0.000001679 0.000416774 18 1 0.000049210 -0.000003798 -0.000084593 19 1 0.000049271 0.000003733 -0.000084656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613706 RMS 0.000406043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.35209 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771564 -0.744537 -0.791524 2 6 0 0.771403 0.743935 -0.791972 3 6 0 1.886054 1.416531 -0.102856 4 6 0 2.881733 0.729395 0.488933 5 6 0 2.881895 -0.728768 0.489365 6 6 0 1.886367 -1.416477 -0.102014 7 6 0 -0.192283 -1.473646 -1.380331 8 6 0 -0.192594 1.472482 -1.381232 9 1 0 1.867799 2.506690 -0.101834 10 1 0 3.709796 1.229751 0.989478 11 1 0 3.710071 -1.228643 0.990203 12 1 0 1.868357 -2.506638 -0.100350 13 1 0 -1.019067 -1.054550 -1.937440 14 1 0 -1.019274 1.052877 -1.938113 15 16 0 -1.955777 -0.000060 0.601012 16 8 0 -1.519019 0.001069 1.935206 17 8 0 -3.143521 -0.000030 -0.151611 18 1 0 -0.204440 2.553171 -1.375009 19 1 0 -0.203897 -2.554333 -1.373458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527166 1.472995 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438183 1.458163 0.000000 6 C 1.472994 2.527166 2.833008 2.438183 1.346754 7 C 1.344357 2.488479 3.782136 4.218663 3.674395 8 C 2.488479 1.344358 2.440933 3.674395 4.218663 9 H 3.499697 2.187619 1.090312 2.129753 3.441816 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187618 3.499697 3.923210 3.441815 2.129752 13 H 2.148393 2.784319 4.232218 4.928081 4.605759 14 H 2.784325 2.148397 3.455625 4.605762 4.928086 15 S 3.151475 3.151420 4.154736 4.893483 4.893522 16 O 3.638372 3.638047 4.213283 4.689220 4.689473 17 O 4.036294 4.036109 5.225480 6.102953 6.103077 18 H 3.488254 2.136711 2.698238 4.040409 4.875702 19 H 2.136711 3.488253 4.663699 4.875703 4.040409 6 7 8 9 10 6 C 0.000000 7 C 2.440932 0.000000 8 C 3.782137 2.946128 0.000000 9 H 3.923211 4.660640 2.636601 0.000000 10 H 3.393931 5.305711 4.572508 2.492888 0.000000 11 H 2.134037 4.572508 5.305711 4.305720 2.458394 12 H 1.090311 2.636600 4.660641 5.013328 4.305720 13 H 3.455622 1.081472 2.716305 4.938205 6.012239 14 H 4.232224 2.716313 1.081473 3.717617 5.564726 15 S 4.154823 3.034319 3.034220 4.625746 5.810513 16 O 4.213829 3.863651 3.863059 4.679551 5.453858 17 O 5.225759 3.520100 3.519691 5.603521 7.055664 18 H 4.663699 4.026839 1.080772 2.432552 4.760618 19 H 2.698238 1.080771 4.026838 5.614526 5.934622 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564723 3.717617 0.000000 14 H 6.012244 4.938212 2.107428 0.000000 15 S 5.810570 4.625889 2.903983 2.903941 0.000000 16 O 5.454227 4.680427 4.044956 4.044582 1.403863 17 O 7.055845 5.603984 2.968923 2.968607 1.406121 18 H 5.934622 5.614526 3.741069 1.797754 3.672986 19 H 4.760619 2.432553 1.797756 3.741075 3.673136 16 17 18 19 16 O 0.000000 17 O 2.644582 0.000000 18 H 4.381651 4.080898 0.000000 19 H 4.382565 4.081514 5.107503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545379 0.6269623 0.6198064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3633142390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104692299705E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368228 -0.000005327 -0.000521664 2 6 0.000368049 0.000004840 -0.000521476 3 6 0.000173186 -0.000011499 -0.000190172 4 6 -0.000102756 0.000010532 0.000217135 5 6 -0.000102644 -0.000010416 0.000217082 6 6 0.000173450 0.000011322 -0.000190322 7 6 0.000530472 0.000024834 -0.000800274 8 6 0.000529960 -0.000025531 -0.000799717 9 1 0.000017562 -0.000001495 -0.000022512 10 1 -0.000030731 -0.000002076 0.000040939 11 1 -0.000030715 0.000002102 0.000040934 12 1 0.000017601 0.000001479 -0.000022532 13 1 0.000050424 0.000006125 -0.000074521 14 1 0.000050378 -0.000006194 -0.000074462 15 16 -0.000835148 -0.000002472 0.001521401 16 8 -0.001097543 0.000002123 0.000962078 17 8 -0.000171982 0.000001714 0.000372926 18 1 0.000046072 -0.000003132 -0.000077387 19 1 0.000046139 0.000003072 -0.000077457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521401 RMS 0.000380613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004293811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.59644 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777011 -0.744542 -0.799327 2 6 0 0.776846 0.743933 -0.799773 3 6 0 1.888468 1.416550 -0.105776 4 6 0 2.880424 0.729406 0.492208 5 6 0 2.880587 -0.728778 0.492639 6 6 0 1.888785 -1.416498 -0.104936 7 6 0 -0.184373 -1.473350 -1.392363 8 6 0 -0.184692 1.472175 -1.393255 9 1 0 1.870793 2.506714 -0.105840 10 1 0 3.705672 1.229739 0.997394 11 1 0 3.705949 -1.228625 0.998119 12 1 0 1.871358 -2.506665 -0.104360 13 1 0 -1.010204 -1.053274 -1.950100 14 1 0 -1.010419 1.051589 -1.950762 15 16 0 -1.960504 -0.000075 0.609506 16 8 0 -1.531372 0.001094 1.946226 17 8 0 -3.145418 -0.000010 -0.147562 18 1 0 -0.196284 2.552816 -1.388673 19 1 0 -0.195728 -2.553989 -1.387135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468696 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527186 2.833049 2.438203 1.346747 7 C 1.344289 2.488263 3.781997 4.218617 3.674453 8 C 2.488264 1.344289 2.441042 3.674453 4.218617 9 H 3.499707 2.187615 1.090307 2.129751 3.441841 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470422 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923253 3.441840 2.129750 13 H 2.147959 2.783299 4.231295 4.927454 4.605489 14 H 2.783306 2.147963 3.455534 4.605492 4.927458 15 S 3.167495 3.167444 4.163296 4.896987 4.897022 16 O 3.663695 3.663357 4.231965 4.701972 4.702234 17 O 4.045314 4.045119 5.229569 6.103451 6.103581 18 H 3.488151 2.136783 2.698724 4.040874 4.875995 19 H 2.136783 3.488150 4.663790 4.875995 4.040875 6 7 8 9 10 6 C 0.000000 7 C 2.441042 0.000000 8 C 3.781997 2.945526 0.000000 9 H 3.923254 4.660446 2.636802 0.000000 10 H 3.393933 5.305665 4.572626 2.492904 0.000000 11 H 2.134037 4.572626 5.305665 4.305727 2.458364 12 H 1.090306 2.636802 4.660447 5.013379 4.305727 13 H 3.455532 1.081449 2.714671 4.937099 6.011601 14 H 4.231301 2.714678 1.081449 3.717863 5.564609 15 S 4.163377 3.054940 3.054845 4.634064 5.811062 16 O 4.232529 3.890317 3.889699 4.697215 5.462277 17 O 5.229862 3.533843 3.533409 5.607831 7.054121 18 H 4.663791 4.026185 1.080712 2.433227 4.761208 19 H 2.698725 1.080711 4.026184 5.614530 5.934939 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564606 3.717863 0.000000 14 H 6.011606 4.937106 2.104862 0.000000 15 S 5.811114 4.634195 2.926410 2.926367 0.000000 16 O 5.462659 4.698120 4.069970 4.069575 1.403914 17 O 7.054311 5.608318 2.986243 2.985901 1.406119 18 H 5.934938 5.614530 3.739190 1.797899 3.690859 19 H 4.761210 2.433228 1.797901 3.739196 3.691001 16 17 18 19 16 O 0.000000 17 O 2.643689 0.000000 18 H 4.406279 4.093246 0.000000 19 H 4.407231 4.093901 5.106805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436308 0.6239709 0.6184556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0596634762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106396849743E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345018 -0.000005285 -0.000485356 2 6 0.000344830 0.000004815 -0.000485153 3 6 0.000161731 -0.000011375 -0.000176564 4 6 -0.000092145 0.000009861 0.000191936 5 6 -0.000092036 -0.000009760 0.000191884 6 6 0.000161996 0.000011205 -0.000176717 7 6 0.000499938 0.000020966 -0.000744402 8 6 0.000499385 -0.000021629 -0.000743798 9 1 0.000016212 -0.000001438 -0.000020495 10 1 -0.000028322 -0.000001972 0.000036617 11 1 -0.000028307 0.000001996 0.000036612 12 1 0.000016250 0.000001423 -0.000020515 13 1 0.000048206 0.000004984 -0.000070637 14 1 0.000048156 -0.000005050 -0.000070575 15 16 -0.000793004 -0.000002622 0.001440090 16 8 -0.001046923 0.000002181 0.000906023 17 8 -0.000147721 0.000001757 0.000333510 18 1 0.000043333 -0.000002605 -0.000071192 19 1 0.000043404 0.000002549 -0.000071268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440090 RMS 0.000358098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.84078 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782452 -0.744545 -0.807061 2 6 0 0.782284 0.743929 -0.807503 3 6 0 1.890872 1.416564 -0.108663 4 6 0 2.879189 0.729417 0.495296 5 6 0 2.879355 -0.728786 0.495727 6 6 0 1.891193 -1.416515 -0.107826 7 6 0 -0.176432 -1.473096 -1.404304 8 6 0 -0.176759 1.471910 -1.405185 9 1 0 1.873739 2.506731 -0.109722 10 1 0 3.701670 1.229728 1.004986 11 1 0 3.701951 -1.228609 1.005710 12 1 0 1.874312 -2.506686 -0.108245 13 1 0 -1.001200 -1.052137 -1.962904 14 1 0 -1.001425 1.050440 -1.963552 15 16 0 -1.965289 -0.000092 0.618072 16 8 0 -1.543920 0.001121 1.957308 17 8 0 -3.147167 0.000012 -0.143719 18 1 0 -0.188107 2.552503 -1.402088 19 1 0 -0.187537 -2.553689 -1.400565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468705 2.874892 2.438220 1.458203 0.000000 6 C 1.473018 2.527202 2.833080 2.438220 1.346740 7 C 1.344226 2.488073 3.781874 4.218574 3.674499 8 C 2.488074 1.344226 2.441133 3.674500 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441861 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470436 3.962714 3.393932 2.184335 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147556 2.782376 4.230458 4.926875 4.605228 14 H 2.782384 2.147560 3.455437 4.605232 4.926880 15 S 3.183598 3.183550 4.171934 4.900635 4.900667 16 O 3.689141 3.688790 4.250825 4.715060 4.715331 17 O 4.054170 4.053962 5.233516 6.103879 6.104016 18 H 3.488061 2.136850 2.699159 4.041289 4.876257 19 H 2.136850 3.488060 4.663872 4.876257 4.041289 6 7 8 9 10 6 C 0.000000 7 C 2.441133 0.000000 8 C 3.781874 2.945007 0.000000 9 H 3.923286 4.660276 2.636972 0.000000 10 H 3.393932 5.305620 4.572722 2.492918 0.000000 11 H 2.134037 4.572722 5.305620 4.305730 2.458336 12 H 1.090301 2.636972 4.660276 5.013417 4.305730 13 H 3.455434 1.081426 2.713220 4.936101 6.011011 14 H 4.230464 2.713228 1.081427 3.718069 5.564482 15 S 4.172007 3.075672 3.075581 4.642411 5.811762 16 O 4.251409 3.917113 3.916467 4.714985 5.471070 17 O 5.233824 3.547449 3.546985 5.611978 7.052538 18 H 4.663873 4.025617 1.080657 2.433827 4.761733 19 H 2.699159 1.080656 4.025616 5.614533 5.935221 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564480 3.718069 0.000000 14 H 6.011016 4.936108 2.102576 0.000000 15 S 5.811809 4.642530 2.949187 2.949141 0.000000 16 O 5.471466 4.715922 4.095359 4.094938 1.403961 17 O 7.052738 5.612490 3.003603 3.003232 1.406116 18 H 5.935220 5.614534 3.737521 1.798033 3.708795 19 H 4.761734 2.433829 1.798035 3.737527 3.708929 16 17 18 19 16 O 0.000000 17 O 2.642862 0.000000 18 H 4.430950 4.105452 0.000000 19 H 4.431945 4.106149 5.106192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328792 0.6209786 0.6170748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7569945118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107998580869E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324161 -0.000005289 -0.000452762 2 6 0.000323970 0.000004835 -0.000452545 3 6 0.000151361 -0.000011115 -0.000164318 4 6 -0.000082068 0.000009177 0.000169497 5 6 -0.000081961 -0.000009089 0.000169446 6 6 0.000151628 0.000010952 -0.000164475 7 6 0.000472949 0.000017925 -0.000695145 8 6 0.000472358 -0.000018555 -0.000694497 9 1 0.000014973 -0.000001364 -0.000018674 10 1 -0.000026048 -0.000001866 0.000032784 11 1 -0.000026034 0.000001887 0.000032779 12 1 0.000015012 0.000001350 -0.000018694 13 1 0.000046258 0.000004054 -0.000067079 14 1 0.000046203 -0.000004119 -0.000067012 15 16 -0.000757134 -0.000002786 0.001367906 16 8 -0.001001355 0.000002248 0.000855682 17 8 -0.000126190 0.000001807 0.000298830 18 1 0.000040923 -0.000002180 -0.000065822 19 1 0.000040998 0.000002128 -0.000065902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367906 RMS 0.000338177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004436771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.08513 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787886 -0.744547 -0.814719 2 6 0 0.787714 0.743924 -0.815158 3 6 0 1.893267 1.416574 -0.111515 4 6 0 2.878037 0.729426 0.498197 5 6 0 2.878204 -0.728794 0.498627 6 6 0 1.893593 -1.416528 -0.110681 7 6 0 -0.168459 -1.472879 -1.416156 8 6 0 -0.168797 1.471682 -1.417025 9 1 0 1.876633 2.506743 -0.113474 10 1 0 3.697802 1.229718 1.012250 11 1 0 3.698086 -1.228593 1.012974 12 1 0 1.877213 -2.506701 -0.112002 13 1 0 -0.992059 -1.051124 -1.975838 14 1 0 -0.992295 1.049415 -1.976472 15 16 0 -1.970139 -0.000111 0.626709 16 8 0 -1.556658 0.001152 1.968445 17 8 0 -3.148773 0.000036 -0.140080 18 1 0 -0.179909 2.552228 -1.415272 19 1 0 -0.179324 -2.553425 -1.413766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468715 2.874904 2.438232 1.458220 0.000000 6 C 1.473030 2.527213 2.833102 2.438232 1.346734 7 C 1.344169 2.487907 3.781764 4.218534 3.674536 8 C 2.487908 1.344169 2.441209 3.674536 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441876 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499714 3.923307 3.441875 2.129743 13 H 2.147182 2.781541 4.229697 4.926342 4.604977 14 H 2.781549 2.147186 3.455335 4.604981 4.926348 15 S 3.199782 3.199738 4.180655 4.904442 4.904469 16 O 3.714694 3.714328 4.269852 4.728480 4.728762 17 O 4.062860 4.062639 5.237324 6.104248 6.104392 18 H 3.487982 2.136912 2.699546 4.041658 4.876491 19 H 2.136912 3.487980 4.663945 4.876491 4.041659 6 7 8 9 10 6 C 0.000000 7 C 2.441209 0.000000 8 C 3.781764 2.944561 0.000000 9 H 3.923308 4.660125 2.637116 0.000000 10 H 3.393929 5.305578 4.572802 2.492931 0.000000 11 H 2.134037 4.572802 5.305578 4.305730 2.458311 12 H 1.090297 2.637116 4.660125 5.013443 4.305730 13 H 3.455332 1.081406 2.711933 4.935201 6.010467 14 H 4.229704 2.711941 1.081406 3.718241 5.564349 15 S 4.180719 3.096513 3.096426 4.650789 5.812631 16 O 4.270457 3.944031 3.943352 4.732849 5.480240 17 O 5.237650 3.560915 3.560419 5.615958 7.050927 18 H 4.663945 4.025123 1.080605 2.434360 4.762199 19 H 2.699547 1.080604 4.025122 5.614536 5.935472 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564346 3.718240 0.000000 14 H 6.010472 4.935208 2.100539 0.000000 15 S 5.812671 4.650893 2.972293 2.972244 0.000000 16 O 5.480650 4.733820 4.121095 4.120646 1.404002 17 O 7.051137 5.616499 3.020987 3.020584 1.406110 18 H 5.935472 5.614537 3.736036 1.798156 3.726801 19 H 4.762200 2.434362 1.798158 3.736043 3.726926 16 17 18 19 16 O 0.000000 17 O 2.642103 0.000000 18 H 4.455667 4.117517 0.000000 19 H 4.456710 4.118261 5.105653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6222908 0.6179852 0.6156626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4553989813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109509321707E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 0.000305579 -0.000005316 -0.000423756 2 6 0.000305383 0.000004878 -0.000423523 3 6 0.000142135 -0.000010775 -0.000153518 4 6 -0.000072758 0.000008508 0.000149753 5 6 -0.000072653 -0.000008433 0.000149701 6 6 0.000142406 0.000010618 -0.000153681 7 6 0.000449012 0.000015535 -0.000651605 8 6 0.000448384 -0.000016135 -0.000650917 9 1 0.000013864 -0.000001285 -0.000017068 10 1 -0.000023955 -0.000001761 0.000029423 11 1 -0.000023942 0.000001780 0.000029419 12 1 0.000013903 0.000001271 -0.000017089 13 1 0.000044530 0.000003300 -0.000063800 14 1 0.000044472 -0.000003360 -0.000063730 15 16 -0.000725983 -0.000002971 0.001303411 16 8 -0.000960759 0.000002327 0.000810523 17 8 -0.000107277 0.000001868 0.000268832 18 1 0.000038788 -0.000001840 -0.000061144 19 1 0.000038868 0.000001790 -0.000061229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303411 RMS 0.000320546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475522 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.32948 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793312 -0.744548 -0.822300 2 6 0 0.793137 0.743917 -0.822734 3 6 0 1.895655 1.416579 -0.114333 4 6 0 2.876969 0.729434 0.500914 5 6 0 2.877139 -0.728800 0.501343 6 6 0 1.895986 -1.416536 -0.113502 7 6 0 -0.160459 -1.472693 -1.427918 8 6 0 -0.160808 1.471484 -1.428774 9 1 0 1.879476 2.506749 -0.117102 10 1 0 3.694072 1.229708 1.019195 11 1 0 3.694359 -1.228579 1.019918 12 1 0 1.880065 -2.506710 -0.115635 13 1 0 -0.982791 -1.050222 -1.988884 14 1 0 -0.983040 1.048499 -1.989502 15 16 0 -1.975054 -0.000132 0.635412 16 8 0 -1.569580 0.001185 1.979627 17 8 0 -3.150241 0.000063 -0.136633 18 1 0 -0.171692 2.551985 -1.428239 19 1 0 -0.171089 -2.553195 -1.426753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468726 2.874916 2.438241 1.458234 0.000000 6 C 1.473041 2.527221 2.833116 2.438242 1.346728 7 C 1.344116 2.487761 3.781667 4.218498 3.674564 8 C 2.487761 1.344116 2.441272 3.674565 4.218498 9 H 3.499713 2.187607 1.090293 2.129738 3.441887 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184331 1.089287 12 H 2.187606 3.499712 3.923321 3.441886 2.129738 13 H 2.146835 2.780784 4.229007 4.925852 4.604737 14 H 2.780793 2.146839 3.455231 4.604741 4.925858 15 S 3.216043 3.216004 4.189460 4.908410 4.908432 16 O 3.740344 3.739961 4.289039 4.742229 4.742521 17 O 4.071388 4.071153 5.241000 6.104565 6.104717 18 H 3.487912 2.136970 2.699892 4.041987 4.876701 19 H 2.136969 3.487911 4.664010 4.876701 4.041988 6 7 8 9 10 6 C 0.000000 7 C 2.441272 0.000000 8 C 3.781667 2.944177 0.000000 9 H 3.923322 4.659993 2.637236 0.000000 10 H 3.393925 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572867 5.305539 4.305727 2.458287 12 H 1.090293 2.637237 4.659993 5.013460 4.305727 13 H 3.455228 1.081386 2.710790 4.934388 6.009964 14 H 4.229014 2.710798 1.081387 3.718383 5.564213 15 S 4.189513 3.117455 3.117372 4.659199 5.813672 16 O 4.289669 3.971058 3.970343 4.750802 5.489784 17 O 5.241345 3.574245 3.573713 5.619779 7.049297 18 H 4.664010 4.024694 1.080556 2.434834 4.762613 19 H 2.699893 1.080555 4.024693 5.614538 5.935697 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564210 3.718382 0.000000 14 H 6.009971 4.934396 2.098721 0.000000 15 S 5.813705 4.659287 2.995698 2.995646 0.000000 16 O 5.490210 4.751811 4.147151 4.146671 1.404039 17 O 7.049519 5.620350 3.038384 3.037944 1.406101 18 H 5.935696 5.614538 3.734716 1.798269 3.744873 19 H 4.762614 2.434836 1.798271 3.734722 3.744989 16 17 18 19 16 O 0.000000 17 O 2.641410 0.000000 18 H 4.480427 4.129445 0.000000 19 H 4.481524 4.130240 5.105180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118725 0.6149912 0.6142183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1549792240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939599093E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289110 -0.000005348 -0.000398074 2 6 0.000288904 0.000004921 -0.000397822 3 6 0.000134048 -0.000010398 -0.000144133 4 6 -0.000064347 0.000007890 0.000132532 5 6 -0.000064245 -0.000007826 0.000132483 6 6 0.000134325 0.000010244 -0.000144305 7 6 0.000427708 0.000013662 -0.000613028 8 6 0.000427051 -0.000014230 -0.000612310 9 1 0.000012892 -0.000001207 -0.000015678 10 1 -0.000022068 -0.000001664 0.000026498 11 1 -0.000022056 0.000001680 0.000026493 12 1 0.000012928 0.000001194 -0.000015698 13 1 0.000042985 0.000002686 -0.000060769 14 1 0.000042921 -0.000002743 -0.000060695 15 16 -0.000698439 -0.000003177 0.001245505 16 8 -0.000924796 0.000002416 0.000769962 17 8 -0.000090771 0.000001942 0.000243219 18 1 0.000036885 -0.000001564 -0.000057046 19 1 0.000036964 0.000001519 -0.000057133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245505 RMS 0.000304922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.57382 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798732 -0.744548 -0.829804 2 6 0 0.798552 0.743910 -0.830235 3 6 0 1.898037 1.416582 -0.117121 4 6 0 2.875987 0.729441 0.503455 5 6 0 2.876158 -0.728806 0.503883 6 6 0 1.898374 -1.416542 -0.116293 7 6 0 -0.152433 -1.472534 -1.439590 8 6 0 -0.152795 1.471314 -1.440432 9 1 0 1.882274 2.506751 -0.120617 10 1 0 3.690478 1.229700 1.025833 11 1 0 3.690768 -1.228565 1.026556 12 1 0 1.882872 -2.506716 -0.119155 13 1 0 -0.973407 -1.049417 -2.002023 14 1 0 -0.973669 1.047681 -2.002622 15 16 0 -1.980030 -0.000156 0.644174 16 8 0 -1.582683 0.001221 1.990847 17 8 0 -3.151579 0.000092 -0.133361 18 1 0 -0.163460 2.551771 -1.441001 19 1 0 -0.162839 -2.552993 -1.439537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468738 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527226 2.833123 2.438249 1.346723 7 C 1.344068 2.487631 3.781579 4.218465 3.674587 8 C 2.487632 1.344068 2.441323 3.674587 4.218465 9 H 3.499708 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187605 3.499707 3.923328 3.441894 2.129732 13 H 2.146513 2.780098 4.228379 4.925402 4.604509 14 H 2.780107 2.146518 3.455127 4.604514 4.925408 15 S 3.232376 3.232342 4.198348 4.912537 4.912554 16 O 3.766084 3.765683 4.308386 4.756298 4.756602 17 O 4.079765 4.079514 5.244553 6.104837 6.104997 18 H 3.487850 2.137023 2.700201 4.042281 4.876889 19 H 2.137022 3.487848 4.664066 4.876889 4.042282 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943848 0.000000 9 H 3.923328 4.659875 2.637337 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134038 4.572920 5.305502 4.305722 2.458265 12 H 1.090288 2.637337 4.659875 5.013467 4.305722 13 H 3.455124 1.081367 2.709773 4.933653 6.009502 14 H 4.228387 2.709782 1.081368 3.718500 5.564076 15 S 4.198390 3.138484 3.138406 4.667642 5.814885 16 O 4.309042 3.998183 3.997428 4.768846 5.499695 17 O 5.244918 3.587441 3.586870 5.623449 7.047654 18 H 4.664067 4.024320 1.080510 2.435255 4.762981 19 H 2.700202 1.080509 4.024319 5.614539 5.935897 11 12 13 14 15 11 H 0.000000 12 H 2.492952 0.000000 13 H 5.564073 3.718500 0.000000 14 H 6.009508 4.933661 2.097098 0.000000 15 S 5.814909 4.667711 3.019370 3.019314 0.000000 16 O 5.500138 4.769898 4.173496 4.172982 1.404071 17 O 7.047888 5.624054 3.055781 3.055302 1.406089 18 H 5.935896 5.614539 3.733539 1.798373 3.763006 19 H 4.762983 2.435258 1.798375 3.733546 3.763112 16 17 18 19 16 O 0.000000 17 O 2.640776 0.000000 18 H 4.505229 4.141237 0.000000 19 H 4.506384 4.142089 5.104764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016303 0.6127430 0.6119957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8558441343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298652010E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274572 -0.000005377 -0.000375415 2 6 0.000274365 0.000004964 -0.000375150 3 6 0.000126981 -0.000010010 -0.000136025 4 6 -0.000056859 0.000007306 0.000117594 5 6 -0.000056760 -0.000007254 0.000117538 6 6 0.000127253 0.000009864 -0.000136202 7 6 0.000408641 0.000012186 -0.000578728 8 6 0.000407952 -0.000012726 -0.000577971 9 1 0.000012049 -0.000001136 -0.000014487 10 1 -0.000020385 -0.000001570 0.000023967 11 1 -0.000020373 0.000001586 0.000023963 12 1 0.000012088 0.000001124 -0.000014508 13 1 0.000041590 0.000002188 -0.000057956 14 1 0.000041525 -0.000002245 -0.000057881 15 16 -0.000673743 -0.000003402 0.001193314 16 8 -0.000892929 0.000002521 0.000733437 17 8 -0.000076413 0.000002023 0.000221503 18 1 0.000035179 -0.000001342 -0.000053451 19 1 0.000035267 0.000001300 -0.000053544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193314 RMS 0.000291037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.81817 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804147 -0.744547 -0.837237 2 6 0 0.803962 0.743901 -0.837662 3 6 0 1.900419 1.416581 -0.119884 4 6 0 2.875086 0.729447 0.505831 5 6 0 2.875260 -0.728811 0.506258 6 6 0 1.900760 -1.416544 -0.119060 7 6 0 -0.144387 -1.472397 -1.451171 8 6 0 -0.144762 1.471166 -1.451996 9 1 0 1.885032 2.506750 -0.124032 10 1 0 3.687015 1.229692 1.032185 11 1 0 3.687308 -1.228553 1.032907 12 1 0 1.885639 -2.506718 -0.122575 13 1 0 -0.963918 -1.048696 -2.015233 14 1 0 -0.964195 1.046948 -2.015812 15 16 0 -1.985064 -0.000183 0.652986 16 8 0 -1.595964 0.001260 2.002096 17 8 0 -3.152795 0.000123 -0.130249 18 1 0 -0.155219 2.551582 -1.453567 19 1 0 -0.154577 -2.552815 -1.452126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468751 2.874939 2.438252 1.458258 0.000000 6 C 1.473064 2.527227 2.833125 2.438253 1.346718 7 C 1.344024 2.487516 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441366 3.674604 4.218434 9 H 3.499700 2.187605 1.090285 2.129727 3.441899 10 H 3.962737 3.470492 2.134038 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146214 2.779474 4.227808 4.924988 4.604294 14 H 2.779483 2.146219 3.455023 4.604299 4.924995 15 S 3.248776 3.248747 4.207318 4.916815 4.916826 16 O 3.791909 3.791489 4.327889 4.770676 4.770993 17 O 4.088002 4.087733 5.247992 6.105068 6.105238 18 H 3.487794 2.137072 2.700478 4.042544 4.877057 19 H 2.137072 3.487793 4.664116 4.877058 4.042545 6 7 8 9 10 6 C 0.000000 7 C 2.441366 0.000000 8 C 3.781501 2.943563 0.000000 9 H 3.923329 4.659770 2.637421 0.000000 10 H 3.393912 5.305468 4.572963 2.492962 0.000000 11 H 2.134039 4.572963 5.305468 4.305716 2.458245 12 H 1.090285 2.637422 4.659769 5.013468 4.305716 13 H 3.455020 1.081350 2.708866 4.932986 6.009076 14 H 4.227817 2.708875 1.081351 3.718596 5.563942 15 S 4.207346 3.159586 3.159514 4.676122 5.816259 16 O 4.328574 4.025394 4.024595 4.786986 5.509958 17 O 5.248380 3.600509 3.599895 5.626981 7.045998 18 H 4.664116 4.023994 1.080468 2.435631 4.763310 19 H 2.700479 1.080466 4.023993 5.614538 5.936076 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563938 3.718596 0.000000 14 H 6.009083 4.932996 2.095644 0.000000 15 S 5.816273 4.676169 3.043273 3.043213 0.000000 16 O 5.510420 4.788083 4.200098 4.199546 1.404101 17 O 7.046246 5.627622 3.073169 3.072647 1.406077 18 H 5.936075 5.614538 3.732487 1.798467 3.781191 19 H 4.763312 2.435634 1.798470 3.732494 3.781284 16 17 18 19 16 O 0.000000 17 O 2.640193 0.000000 18 H 4.530065 4.152899 0.000000 19 H 4.531286 4.153813 5.104397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915686 0.6112345 0.6090019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5581022295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594467313E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261695 -0.000005388 -0.000355381 2 6 0.000261483 0.000004988 -0.000355104 3 6 0.000120866 -0.000009635 -0.000129041 4 6 -0.000050307 0.000006825 0.000104661 5 6 -0.000050208 -0.000006781 0.000104603 6 6 0.000121141 0.000009494 -0.000129223 7 6 0.000391512 0.000011027 -0.000548130 8 6 0.000390784 -0.000011541 -0.000547333 9 1 0.000011321 -0.000001073 -0.000013481 10 1 -0.000018899 -0.000001488 0.000021777 11 1 -0.000018887 0.000001504 0.000021773 12 1 0.000011360 0.000001061 -0.000013503 13 1 0.000040316 0.000001786 -0.000055341 14 1 0.000040247 -0.000001840 -0.000055262 15 16 -0.000651279 -0.000003651 0.001146044 16 8 -0.000864613 0.000002639 0.000700376 17 8 -0.000063906 0.000002117 0.000203200 18 1 0.000033642 -0.000001163 -0.000050270 19 1 0.000033733 0.000001123 -0.000050367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146044 RMS 0.000278640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.06252 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809560 -0.744544 -0.844602 2 6 0 0.809369 0.743891 -0.845021 3 6 0 1.902801 1.416578 -0.122628 4 6 0 2.874262 0.729452 0.508053 5 6 0 2.874439 -0.728815 0.508479 6 6 0 1.903148 -1.416544 -0.121808 7 6 0 -0.136324 -1.472279 -1.462660 8 6 0 -0.136714 1.471036 -1.463467 9 1 0 1.887758 2.506746 -0.127361 10 1 0 3.683674 1.229685 1.038272 11 1 0 3.683970 -1.228541 1.038993 12 1 0 1.888374 -2.506717 -0.125911 13 1 0 -0.954336 -1.048050 -2.028494 14 1 0 -0.954631 1.046288 -2.029053 15 16 0 -1.990149 -0.000214 0.661842 16 8 0 -1.609419 0.001304 2.013367 17 8 0 -3.153896 0.000158 -0.127277 18 1 0 -0.146973 2.551412 -1.465946 19 1 0 -0.146308 -2.552658 -1.464532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346713 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487413 3.781430 4.218408 3.674618 8 C 2.487414 1.343983 2.441401 3.674618 4.218407 9 H 3.499690 2.187605 1.090282 2.129721 3.441901 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.145937 2.778906 4.227287 4.924607 4.604092 14 H 2.778916 2.145943 3.454922 4.604097 4.924614 15 S 3.265236 3.265215 4.216367 4.921235 4.921239 16 O 3.817818 3.817375 4.347547 4.785349 4.785681 17 O 4.096109 4.095822 5.251328 6.105260 6.105440 18 H 3.487743 2.137118 2.700727 4.042780 4.877209 19 H 2.137117 3.487742 4.664160 4.877210 4.042782 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781430 2.943316 0.000000 9 H 3.923324 4.659675 2.637491 0.000000 10 H 3.393904 5.305437 4.572999 2.492970 0.000000 11 H 2.134040 4.572999 5.305436 4.305708 2.458226 12 H 1.090281 2.637492 4.659675 5.013463 4.305708 13 H 3.454919 1.081334 2.708054 4.932381 6.008683 14 H 4.227296 2.708064 1.081335 3.718674 5.563810 15 S 4.216380 3.180747 3.180682 4.684640 5.817784 16 O 4.348263 4.052680 4.051833 4.805227 5.520558 17 O 5.251740 3.613455 3.612793 5.630387 7.044331 18 H 4.664160 4.023707 1.080428 2.435967 4.763604 19 H 2.700728 1.080426 4.023706 5.614536 5.936236 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563806 3.718675 0.000000 14 H 6.008691 4.932391 2.094338 0.000000 15 S 5.817788 4.684662 3.067373 3.067308 0.000000 16 O 5.521041 4.806375 4.226928 4.226333 1.404128 17 O 7.044593 5.631067 3.090538 3.089968 1.406064 18 H 5.936235 5.614536 3.731545 1.798555 3.799418 19 H 4.763607 2.435970 1.798557 3.731552 3.799498 16 17 18 19 16 O 0.000000 17 O 2.639652 0.000000 18 H 4.554934 4.164435 0.000000 19 H 4.556225 4.165417 5.104070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816906 0.6096948 0.6060094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2618594603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000357 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833842574E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250276 -0.000005387 -0.000337614 2 6 0.000250060 0.000004995 -0.000337323 3 6 0.000115537 -0.000009282 -0.000123042 4 6 -0.000044617 0.000006381 0.000093485 5 6 -0.000044515 -0.000006344 0.000093417 6 6 0.000115811 0.000009145 -0.000123226 7 6 0.000375986 0.000010117 -0.000520663 8 6 0.000375222 -0.000010606 -0.000519828 9 1 0.000010698 -0.000001018 -0.000012624 10 1 -0.000017596 -0.000001412 0.000019877 11 1 -0.000017585 0.000001426 0.000019873 12 1 0.000010739 0.000001007 -0.000012649 13 1 0.000039139 0.000001458 -0.000052899 14 1 0.000039066 -0.000001510 -0.000052819 15 16 -0.000630589 -0.000003923 0.001103001 16 8 -0.000839256 0.000002772 0.000670248 17 8 -0.000052964 0.000002218 0.000187773 18 1 0.000032245 -0.000001018 -0.000047440 19 1 0.000032343 0.000000981 -0.000047548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103001 RMS 0.000267496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004654611 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.30687 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814971 -0.744541 -0.851905 2 6 0 0.814775 0.743880 -0.852318 3 6 0 1.905188 1.416573 -0.125359 4 6 0 2.873510 0.729457 0.510133 5 6 0 2.873689 -0.728818 0.510558 6 6 0 1.905541 -1.416543 -0.124543 7 6 0 -0.128248 -1.472177 -1.474057 8 6 0 -0.128654 1.470923 -1.474845 9 1 0 1.890459 2.506739 -0.130621 10 1 0 3.680444 1.229678 1.044115 11 1 0 3.680743 -1.228530 1.044835 12 1 0 1.891085 -2.506714 -0.129177 13 1 0 -0.944675 -1.047468 -2.041789 14 1 0 -0.944987 1.045693 -2.042324 15 16 0 -1.995278 -0.000248 0.670735 16 8 0 -1.623045 0.001352 2.024651 17 8 0 -3.154888 0.000196 -0.124429 18 1 0 -0.138727 2.551261 -1.478147 19 1 0 -0.138037 -2.552518 -1.476762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527223 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468779 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833116 2.438256 1.346710 7 C 1.343946 2.487320 3.781365 4.218383 3.674630 8 C 2.487320 1.343946 2.441430 3.674630 4.218382 9 H 3.499678 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470521 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441901 2.129714 13 H 2.145680 2.778386 4.226809 4.924257 4.603902 14 H 2.778397 2.145686 3.454824 4.603908 4.924265 15 S 3.281754 3.281739 4.225492 4.925785 4.925781 16 O 3.843807 3.843340 4.367359 4.800303 4.800650 17 O 4.104100 4.103793 5.254569 6.105414 6.105605 18 H 3.487697 2.137160 2.700951 4.042994 4.877347 19 H 2.137159 3.487695 4.664197 4.877348 4.042995 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943100 0.000000 9 H 3.923315 4.659589 2.637551 0.000000 10 H 3.393896 5.305408 4.573029 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090277 2.637552 4.659589 5.013453 4.305699 13 H 3.454820 1.081319 2.707324 4.931828 6.008321 14 H 4.226819 2.707334 1.081320 3.718739 5.563684 15 S 4.225488 3.201954 3.201897 4.693198 5.819446 16 O 4.368109 4.080033 4.079132 4.823574 5.531476 17 O 5.255007 3.626283 3.625570 5.633678 7.042648 18 H 4.664197 4.023453 1.080390 2.436268 4.763869 19 H 2.700953 1.080388 4.023452 5.614532 5.936381 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563679 3.718740 0.000000 14 H 6.008330 4.931839 2.093160 0.000000 15 S 5.819437 4.693193 3.091638 3.091567 0.000000 16 O 5.531981 4.824778 4.253956 4.253316 1.404155 17 O 7.042926 5.634401 3.107879 3.107257 1.406052 18 H 5.936380 5.614532 3.730696 1.798635 3.817679 19 H 4.763872 2.436272 1.798637 3.730703 3.817744 16 17 18 19 16 O 0.000000 17 O 2.639146 0.000000 18 H 4.579829 4.175849 0.000000 19 H 4.581200 4.176906 5.103778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5719981 0.6081243 0.6030196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9672170451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022471995E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240058 -0.000005372 -0.000321754 2 6 0.000239834 0.000004988 -0.000321446 3 6 0.000110873 -0.000008953 -0.000117821 4 6 -0.000039704 0.000006015 0.000083771 5 6 -0.000039608 -0.000005984 0.000083705 6 6 0.000111157 0.000008822 -0.000118023 7 6 0.000361799 0.000009395 -0.000495833 8 6 0.000360997 -0.000009859 -0.000494957 9 1 0.000010161 -0.000000970 -0.000011901 10 1 -0.000016456 -0.000001350 0.000018223 11 1 -0.000016445 0.000001362 0.000018218 12 1 0.000010202 0.000000959 -0.000011927 13 1 0.000038037 0.000001196 -0.000050613 14 1 0.000037958 -0.000001245 -0.000050527 15 16 -0.000611292 -0.000004214 0.001063545 16 8 -0.000816301 0.000002914 0.000642559 17 8 -0.000043302 0.000002333 0.000174714 18 1 0.000030965 -0.000000902 -0.000044912 19 1 0.000031066 0.000000867 -0.000045021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063545 RMS 0.000257392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739186 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.55122 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820384 -0.744537 -0.859151 2 6 0 0.820181 0.743868 -0.859558 3 6 0 1.907581 1.416566 -0.128082 4 6 0 2.872823 0.729461 0.512083 5 6 0 2.873005 -0.728821 0.512506 6 6 0 1.907941 -1.416539 -0.127271 7 6 0 -0.120162 -1.472087 -1.485364 8 6 0 -0.120586 1.470821 -1.486130 9 1 0 1.893141 2.506730 -0.133824 10 1 0 3.677315 1.229672 1.049736 11 1 0 3.677618 -1.228519 1.050455 12 1 0 1.893778 -2.506709 -0.132387 13 1 0 -0.934945 -1.046940 -2.055100 14 1 0 -0.935277 1.045152 -2.055609 15 16 0 -2.000447 -0.000286 0.679659 16 8 0 -1.636837 0.001404 2.035944 17 8 0 -3.155779 0.000237 -0.121689 18 1 0 -0.130484 2.551123 -1.490179 19 1 0 -0.129767 -2.552392 -1.488825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346706 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473097 2.527217 2.833106 2.438255 1.346707 7 C 1.343912 2.487234 3.781306 4.218361 3.674640 8 C 2.487235 1.343911 2.441455 3.674639 4.218360 9 H 3.499664 2.187605 1.090275 2.129709 3.441899 10 H 3.962753 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393885 2.184313 1.089261 12 H 2.187604 3.499663 3.923302 3.441899 2.129708 13 H 2.145442 2.777909 4.226371 4.923934 4.603724 14 H 2.777920 2.145447 3.454729 4.603730 4.923942 15 S 3.298323 3.298317 4.234690 4.930454 4.930440 16 O 3.869875 3.869382 4.387322 4.815522 4.815887 17 O 4.111983 4.111653 5.257722 6.105528 6.105732 18 H 3.487653 2.137199 2.701155 4.043187 4.877472 19 H 2.137198 3.487651 4.664230 4.877473 4.043189 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781306 2.942908 0.000000 9 H 3.923303 4.659510 2.637601 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134045 4.573055 5.305380 4.305690 2.458191 12 H 1.090274 2.637602 4.659510 5.013440 4.305690 13 H 3.454725 1.081305 2.706663 4.931322 6.007987 14 H 4.226381 2.706674 1.081306 3.718793 5.563562 15 S 4.234667 3.223196 3.223147 4.701799 5.821232 16 O 4.388110 4.107443 4.106484 4.842034 5.542694 17 O 5.258188 3.638999 3.638229 5.636865 7.040946 18 H 4.664230 4.023226 1.080355 2.436540 4.764110 19 H 2.701157 1.080353 4.023224 5.614526 5.936512 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563558 3.718793 0.000000 14 H 6.007996 4.931334 2.092092 0.000000 15 S 5.821208 4.701762 3.116037 3.115961 0.000000 16 O 5.543223 4.843298 4.281158 4.280467 1.404181 17 O 7.041241 5.637634 3.125182 3.124503 1.406040 18 H 5.936511 5.614526 3.729926 1.798709 3.835967 19 H 4.764112 2.436544 1.798711 3.729934 3.836015 16 17 18 19 16 O 0.000000 17 O 2.638667 0.000000 18 H 4.604749 4.187146 0.000000 19 H 4.606205 4.188284 5.103515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5624920 0.6065240 0.6000337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6742732872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165027293E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230835 -0.000005340 -0.000307458 2 6 0.000230606 0.000004964 -0.000307140 3 6 0.000106742 -0.000008659 -0.000113265 4 6 -0.000035473 0.000005688 0.000075306 5 6 -0.000035371 -0.000005665 0.000075230 6 6 0.000107023 0.000008532 -0.000113476 7 6 0.000348687 0.000008824 -0.000473184 8 6 0.000347841 -0.000009263 -0.000472260 9 1 0.000009694 -0.000000929 -0.000011284 10 1 -0.000015459 -0.000001290 0.000016770 11 1 -0.000015449 0.000001302 0.000016766 12 1 0.000009736 0.000000919 -0.000011310 13 1 0.000036989 0.000000982 -0.000048462 14 1 0.000036908 -0.000001029 -0.000048374 15 16 -0.000593050 -0.000004529 0.001027054 16 8 -0.000795248 0.000003070 0.000616870 17 8 -0.000034671 0.000002458 0.000163576 18 1 0.000029777 -0.000000808 -0.000042622 19 1 0.000029883 0.000000774 -0.000042736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027054 RMS 0.000248133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004844560 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79557 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825799 -0.744532 -0.866346 2 6 0 0.825590 0.743855 -0.866745 3 6 0 1.909983 1.416558 -0.130803 4 6 0 2.872196 0.729464 0.513913 5 6 0 2.872380 -0.728824 0.514335 6 6 0 1.910350 -1.416534 -0.129996 7 6 0 -0.112070 -1.472007 -1.496580 8 6 0 -0.112514 1.470730 -1.497323 9 1 0 1.895810 2.506720 -0.136984 10 1 0 3.674276 1.229667 1.055155 11 1 0 3.674582 -1.228509 1.055873 12 1 0 1.896459 -2.506703 -0.135555 13 1 0 -0.925157 -1.046459 -2.068410 14 1 0 -0.925511 1.044657 -2.068892 15 16 0 -2.005649 -0.000328 0.688610 16 8 0 -1.650791 0.001461 2.047239 17 8 0 -3.156570 0.000283 -0.119043 18 1 0 -0.122250 2.550997 -1.502050 19 1 0 -0.121503 -2.552278 -1.500731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 C 1.343880 2.487155 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499648 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184310 11 H 3.470551 3.962756 3.393876 2.184309 1.089256 12 H 2.187604 3.499646 3.923287 3.441896 2.129702 13 H 2.145219 2.777469 4.225966 4.923635 4.603558 14 H 2.777481 2.145226 3.454638 4.603565 4.923644 15 S 3.314939 3.314943 4.243957 4.935229 4.935204 16 O 3.896022 3.895500 4.407435 4.830993 4.831376 17 O 4.119766 4.119412 5.260792 6.105600 6.105817 18 H 3.487611 2.137236 2.701341 4.043365 4.877586 19 H 2.137235 3.487609 4.664257 4.877587 4.043366 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942737 0.000000 9 H 3.923288 4.659437 2.637644 0.000000 10 H 3.393877 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573078 5.305355 4.305680 2.458176 12 H 1.090271 2.637645 4.659437 5.013423 4.305680 13 H 3.454634 1.081291 2.706061 4.930856 6.007677 14 H 4.225977 2.706072 1.081292 3.718837 5.563447 15 S 4.243913 3.244461 3.244422 4.710444 5.823125 16 O 4.408264 4.134903 4.133881 4.860611 5.554194 17 O 5.261289 3.651606 3.650774 5.639956 7.039218 18 H 4.664258 4.023021 1.080322 2.436788 4.764328 19 H 2.701342 1.080320 4.023019 5.614519 5.936632 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563442 3.718838 0.000000 14 H 6.007687 4.930868 2.091116 0.000000 15 S 5.823086 4.710372 3.140543 3.140462 0.000000 16 O 5.554749 4.861940 4.308509 4.307763 1.404209 17 O 7.039531 5.640776 3.142436 3.141696 1.406031 18 H 5.936630 5.614519 3.729224 1.798777 3.854276 19 H 4.764331 2.436792 1.798780 3.729233 3.854304 16 17 18 19 16 O 0.000000 17 O 2.638209 0.000000 18 H 4.629691 4.198328 0.000000 19 H 4.631241 4.199554 5.103275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5531723 0.6048949 0.5970528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3831190682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265276150E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222377 -0.000005312 -0.000294430 2 6 0.000222133 0.000004941 -0.000294080 3 6 0.000103037 -0.000008388 -0.000109212 4 6 -0.000031834 0.000005424 0.000067846 5 6 -0.000031739 -0.000005405 0.000067772 6 6 0.000103334 0.000008264 -0.000109438 7 6 0.000336430 0.000008370 -0.000452302 8 6 0.000335550 -0.000008785 -0.000451342 9 1 0.000009289 -0.000000894 -0.000010753 10 1 -0.000014581 -0.000001241 0.000015482 11 1 -0.000014572 0.000001250 0.000015478 12 1 0.000009330 0.000000884 -0.000010781 13 1 0.000035975 0.000000807 -0.000046416 14 1 0.000035889 -0.000000853 -0.000046326 15 16 -0.000575577 -0.000004857 0.000992980 16 8 -0.000775656 0.000003235 0.000592765 17 8 -0.000026836 0.000002588 0.000153961 18 1 0.000028668 -0.000000733 -0.000040540 19 1 0.000028780 0.000000703 -0.000040663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992980 RMS 0.000239545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004973324 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03992 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831219 -0.744526 -0.873493 2 6 0 0.831002 0.743842 -0.873885 3 6 0 1.912394 1.416549 -0.133525 4 6 0 2.871622 0.729467 0.515633 5 6 0 2.871809 -0.728826 0.516053 6 6 0 1.912768 -1.416529 -0.132724 7 6 0 -0.103975 -1.471934 -1.507707 8 6 0 -0.104439 1.470646 -1.508425 9 1 0 1.898473 2.506709 -0.140112 10 1 0 3.671318 1.229661 1.060388 11 1 0 3.671628 -1.228499 1.061106 12 1 0 1.899133 -2.506695 -0.138692 13 1 0 -0.915321 -1.046017 -2.081706 14 1 0 -0.915700 1.044202 -2.082158 15 16 0 -2.010878 -0.000375 0.697583 16 8 0 -1.664906 0.001523 2.058533 17 8 0 -3.157264 0.000332 -0.116480 18 1 0 -0.114026 2.550881 -1.513769 19 1 0 -0.113248 -2.552173 -1.512487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468824 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438251 1.346702 7 C 1.343851 2.487082 3.781198 4.218323 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499630 2.187606 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184305 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129696 13 H 2.145012 2.777062 4.225591 4.923358 4.603403 14 H 2.777075 2.145019 3.454552 4.603409 4.923367 15 S 3.331600 3.331614 4.253291 4.940099 4.940063 16 O 3.922245 3.921692 4.427696 4.846703 4.847106 17 O 4.127454 4.127073 5.263782 6.105626 6.105857 18 H 3.487571 2.137270 2.701511 4.043528 4.877691 19 H 2.137269 3.487568 4.664281 4.877692 4.043530 6 7 8 9 10 6 C 0.000000 7 C 2.441495 0.000000 8 C 3.781198 2.942580 0.000000 9 H 3.923271 4.659369 2.637682 0.000000 10 H 3.393867 5.305334 4.573097 2.492997 0.000000 11 H 2.134050 4.573098 5.305332 4.305669 2.458161 12 H 1.090268 2.637683 4.659368 5.013405 4.305669 13 H 3.454548 1.081279 2.705508 4.930425 6.007390 14 H 4.225603 2.705519 1.081280 3.718875 5.563337 15 S 4.253222 3.265742 3.265713 4.719134 5.825115 16 O 4.428570 4.162409 4.161317 4.879310 5.565959 17 O 5.264312 3.664104 3.663205 5.642956 7.037457 18 H 4.664282 4.022833 1.080291 2.437014 4.764529 19 H 2.701513 1.080289 4.022830 5.614510 5.936741 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563332 3.718876 0.000000 14 H 6.007399 4.930438 2.090220 0.000000 15 S 5.825058 4.719023 3.165132 3.165046 0.000000 16 O 5.566544 4.880710 4.335989 4.335182 1.404237 17 O 7.037790 5.643831 3.159631 3.158823 1.406023 18 H 5.936739 5.614510 3.728579 1.798840 3.872601 19 H 4.764533 2.437019 1.798843 3.728588 3.872607 16 17 18 19 16 O 0.000000 17 O 2.637767 0.000000 18 H 4.654653 4.209396 0.000000 19 H 4.656307 4.210719 5.103054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440386 0.6032381 0.5940782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0938411477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326183819E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214523 -0.000005251 -0.000282393 2 6 0.000214278 0.000004891 -0.000282029 3 6 0.000099661 -0.000008142 -0.000105570 4 6 -0.000028682 0.000005186 0.000061228 5 6 -0.000028586 -0.000005176 0.000061143 6 6 0.000099965 0.000008021 -0.000105808 7 6 0.000324801 0.000007996 -0.000432830 8 6 0.000323875 -0.000008389 -0.000431821 9 1 0.000008923 -0.000000863 -0.000010287 10 1 -0.000013804 -0.000001198 0.000014331 11 1 -0.000013794 0.000001207 0.000014326 12 1 0.000008967 0.000000855 -0.000010317 13 1 0.000034985 0.000000667 -0.000044468 14 1 0.000034893 -0.000000709 -0.000044371 15 16 -0.000558634 -0.000005221 0.000960812 16 8 -0.000757134 0.000003420 0.000569895 17 8 -0.000019597 0.000002735 0.000145526 18 1 0.000027622 -0.000000672 -0.000038621 19 1 0.000027738 0.000000644 -0.000038747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960812 RMS 0.000231477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005122701 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28427 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836643 -0.744520 -0.880598 2 6 0 0.836418 0.743828 -0.880981 3 6 0 1.914817 1.416539 -0.136253 4 6 0 2.871096 0.729470 0.517250 5 6 0 2.871286 -0.728828 0.517668 6 6 0 1.915199 -1.416522 -0.135458 7 6 0 -0.095879 -1.471868 -1.518745 8 6 0 -0.096367 1.470568 -1.519436 9 1 0 1.901132 2.506697 -0.143217 10 1 0 3.668432 1.229656 1.065451 11 1 0 3.668745 -1.228490 1.066167 12 1 0 1.901805 -2.506686 -0.141807 13 1 0 -0.905449 -1.045609 -2.094975 14 1 0 -0.905853 1.043781 -2.095394 15 16 0 -2.016129 -0.000428 0.706578 16 8 0 -1.679180 0.001592 2.069820 17 8 0 -3.157861 0.000387 -0.113993 18 1 0 -0.105817 2.550773 -1.525343 19 1 0 -0.105004 -2.552076 -1.524102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468839 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 C 1.343825 2.487012 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441888 10 H 3.962765 3.470580 2.134053 1.089245 2.184300 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129690 13 H 2.144819 2.776682 4.225241 4.923100 4.603257 14 H 2.776696 2.144826 3.454470 4.603264 4.923110 15 S 3.348299 3.348326 4.262687 4.945055 4.945006 16 O 3.948546 3.947958 4.448106 4.862642 4.863068 17 O 4.135049 4.134639 5.266692 6.105600 6.105846 18 H 3.487531 2.137302 2.701669 4.043679 4.877787 19 H 2.137301 3.487529 4.664301 4.877789 4.043681 6 7 8 9 10 6 C 0.000000 7 C 2.441512 0.000000 8 C 3.781148 2.942436 0.000000 9 H 3.923253 4.659304 2.637715 0.000000 10 H 3.393858 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573117 5.305311 4.305658 2.458146 12 H 1.090265 2.637717 4.659303 5.013384 4.305658 13 H 3.454466 1.081268 2.704996 4.930023 6.007121 14 H 4.225254 2.705008 1.081269 3.718908 5.563234 15 S 4.262592 3.287029 3.287013 4.727871 5.827189 16 O 4.449029 4.189955 4.188788 4.898134 5.577978 17 O 5.267260 3.676492 3.675520 5.645870 7.035656 18 H 4.664302 4.022658 1.080262 2.437223 4.764716 19 H 2.701672 1.080260 4.022655 5.614500 5.936842 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563228 3.718909 0.000000 14 H 6.007132 4.930037 2.089390 0.000000 15 S 5.827112 4.727716 3.189782 3.189691 0.000000 16 O 5.578595 4.899613 4.363577 4.362705 1.404268 17 O 7.036012 5.646805 3.176753 3.175872 1.406018 18 H 5.936840 5.614500 3.727982 1.798899 3.890937 19 H 4.764719 2.437228 1.798903 3.727991 3.890917 16 17 18 19 16 O 0.000000 17 O 2.637335 0.000000 18 H 4.679636 4.220350 0.000000 19 H 4.681402 4.221778 5.102848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5350901 0.6015548 0.5911110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8065207537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350020072E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207103 -0.000005191 -0.000271118 2 6 0.000206859 0.000004848 -0.000270734 3 6 0.000096528 -0.000007920 -0.000102232 4 6 -0.000025938 0.000004991 0.000055280 5 6 -0.000025834 -0.000004986 0.000055194 6 6 0.000096841 0.000007799 -0.000102480 7 6 0.000313642 0.000007690 -0.000414453 8 6 0.000312665 -0.000008064 -0.000413395 9 1 0.000008595 -0.000000838 -0.000009877 10 1 -0.000013106 -0.000001158 0.000013286 11 1 -0.000013096 0.000001166 0.000013277 12 1 0.000008639 0.000000827 -0.000009909 13 1 0.000034000 0.000000550 -0.000042592 14 1 0.000033901 -0.000000590 -0.000042489 15 16 -0.000542021 -0.000005602 0.000930109 16 8 -0.000739347 0.000003614 0.000547952 17 8 -0.000012784 0.000002891 0.000137978 18 1 0.000026616 -0.000000625 -0.000036832 19 1 0.000026738 0.000000597 -0.000036964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930109 RMS 0.000223798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005295152 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52861 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842071 -0.744513 -0.887663 2 6 0 0.841838 0.743813 -0.888036 3 6 0 1.917252 1.416529 -0.138989 4 6 0 2.870614 0.729472 0.518771 5 6 0 2.870807 -0.728829 0.519187 6 6 0 1.917642 -1.416515 -0.138202 7 6 0 -0.087787 -1.471805 -1.529696 8 6 0 -0.088300 1.470494 -1.530356 9 1 0 1.903792 2.506685 -0.146309 10 1 0 3.665610 1.229651 1.070356 11 1 0 3.665927 -1.228482 1.071070 12 1 0 1.904479 -2.506677 -0.144910 13 1 0 -0.895548 -1.045228 -2.108204 14 1 0 -0.895981 1.043388 -2.108587 15 16 0 -2.021399 -0.000487 0.715591 16 8 0 -1.693611 0.001667 2.081099 17 8 0 -3.158359 0.000446 -0.111574 18 1 0 -0.097624 2.550670 -1.536778 19 1 0 -0.096774 -2.551984 -1.535581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468854 2.875007 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486945 3.781101 4.218291 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218289 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134056 1.089240 2.184295 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923231 3.441882 2.129685 13 H 2.144638 2.776326 4.224914 4.922858 4.603121 14 H 2.776341 2.144645 3.454392 4.603128 4.922869 15 S 3.365034 3.365074 4.272143 4.950087 4.950024 16 O 3.974923 3.974298 4.468664 4.878803 4.879253 17 O 4.142549 4.142108 5.269522 6.105516 6.105779 18 H 3.487493 2.137332 2.701817 4.043820 4.877878 19 H 2.137330 3.487490 4.664318 4.877879 4.043823 6 7 8 9 10 6 C 0.000000 7 C 2.441528 0.000000 8 C 3.781100 2.942300 0.000000 9 H 3.923233 4.659241 2.637746 0.000000 10 H 3.393848 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573135 5.305291 4.305647 2.458133 12 H 1.090262 2.637749 4.659241 5.013362 4.305648 13 H 3.454388 1.081257 2.704518 4.929647 6.006869 14 H 4.224927 2.704531 1.081258 3.718938 5.563136 15 S 4.272018 3.308315 3.308313 4.736655 5.829337 16 O 4.469640 4.217539 4.216288 4.917089 5.590241 17 O 5.270130 3.688767 3.687716 5.648699 7.033808 18 H 4.664319 4.022493 1.080235 2.437418 4.764889 19 H 2.701819 1.080232 4.022491 5.614488 5.936936 11 12 13 14 15 11 H 0.000000 12 H 2.493008 0.000000 13 H 5.563131 3.718939 0.000000 14 H 6.006881 4.929662 2.088616 0.000000 15 S 5.829238 4.736451 3.214474 3.214377 0.000000 16 O 5.590892 4.918654 4.391259 4.390315 1.404301 17 O 7.034187 5.649699 3.193787 3.192826 1.406016 18 H 5.936933 5.614488 3.727425 1.798955 3.909281 19 H 4.764893 2.437423 1.798958 3.727435 3.909232 16 17 18 19 16 O 0.000000 17 O 2.636912 0.000000 18 H 4.704639 4.231187 0.000000 19 H 4.706527 4.232730 5.102654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263259 0.5998458 0.5881524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212352732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338463532E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.92D-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 0.000200009 -0.000005136 -0.000260422 2 6 0.000199742 0.000004784 -0.000260033 3 6 0.000093565 -0.000007709 -0.000099084 4 6 -0.000023505 0.000004831 0.000049866 5 6 -0.000023410 -0.000004829 0.000049774 6 6 0.000093874 0.000007599 -0.000099357 7 6 0.000302780 0.000007428 -0.000396899 8 6 0.000301754 -0.000007777 -0.000395779 9 1 0.000008296 -0.000000812 -0.000009512 10 1 -0.000012470 -0.000001122 0.000012319 11 1 -0.000012459 0.000001131 0.000012311 12 1 0.000008343 0.000000805 -0.000009547 13 1 0.000033013 0.000000454 -0.000040778 14 1 0.000032910 -0.000000493 -0.000040671 15 16 -0.000525569 -0.000006008 0.000900481 16 8 -0.000722029 0.000003826 0.000526671 17 8 -0.000006252 0.000003054 0.000131082 18 1 0.000025638 -0.000000586 -0.000035141 19 1 0.000025769 0.000000560 -0.000035281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900481 RMS 0.000216398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005494996 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.77296 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847504 -0.744505 -0.894689 2 6 0 0.847261 0.743798 -0.895052 3 6 0 1.919699 1.416518 -0.141738 4 6 0 2.870173 0.729473 0.520201 5 6 0 2.870369 -0.728830 0.520614 6 6 0 1.920098 -1.416508 -0.140958 7 6 0 -0.079701 -1.471746 -1.540559 8 6 0 -0.080241 1.470424 -1.541186 9 1 0 1.906456 2.506672 -0.149394 10 1 0 3.662849 1.229646 1.075111 11 1 0 3.663170 -1.228473 1.075823 12 1 0 1.907157 -2.506667 -0.148007 13 1 0 -0.885629 -1.044871 -2.121381 14 1 0 -0.886093 1.043018 -2.121725 15 16 0 -2.026682 -0.000552 0.724622 16 8 0 -1.708201 0.001749 2.092367 17 8 0 -3.158754 0.000511 -0.109222 18 1 0 -0.089452 2.550572 -1.548079 19 1 0 -0.088560 -2.551898 -1.546930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 C 1.343777 2.486881 3.781055 4.218277 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090261 2.129681 3.441876 10 H 3.962771 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962769 3.393836 2.184288 1.089235 12 H 2.187605 3.499569 3.923211 3.441876 2.129680 13 H 2.144468 2.775992 4.224606 4.922632 4.602993 14 H 2.776007 2.144476 3.454319 4.603001 4.922643 15 S 3.381801 3.381856 4.281658 4.955190 4.955110 16 O 4.001378 4.000712 4.489372 4.895181 4.895657 17 O 4.149953 4.149478 5.272269 6.105368 6.105650 18 H 3.487454 2.137360 2.701955 4.043954 4.877962 19 H 2.137359 3.487451 4.664332 4.877964 4.043956 6 7 8 9 10 6 C 0.000000 7 C 2.441543 0.000000 8 C 3.781054 2.942170 0.000000 9 H 3.923212 4.659181 2.637775 0.000000 10 H 3.393838 5.305274 4.573150 2.493015 0.000000 11 H 2.134060 4.573152 5.305272 4.305637 2.458119 12 H 1.090259 2.637778 4.659180 5.013339 4.305637 13 H 3.454315 1.081247 2.704069 4.929293 6.006633 14 H 4.224620 2.704082 1.081249 3.718965 5.563044 15 S 4.281499 3.329593 3.329607 4.745486 5.831551 16 O 4.490406 4.245156 4.243815 4.936180 5.602742 17 O 5.272920 3.700923 3.699785 5.651443 7.031904 18 H 4.664333 4.022337 1.080209 2.437600 4.765053 19 H 2.701958 1.080206 4.022334 5.614474 5.937023 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563038 3.718966 0.000000 14 H 6.006645 4.929308 2.087890 0.000000 15 S 5.831427 4.745228 3.239188 3.239085 0.000000 16 O 5.603430 4.937838 4.419017 4.417995 1.404337 17 O 7.032310 5.652514 3.210718 3.209670 1.406017 18 H 5.937021 5.614474 3.726900 1.799007 3.927628 19 H 4.765057 2.437606 1.799011 3.726911 3.927548 16 17 18 19 16 O 0.000000 17 O 2.636494 0.000000 18 H 4.729661 4.241902 0.000000 19 H 4.731684 4.243570 5.102470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177453 0.5981123 0.5852034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2380581363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292701270E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193073 -0.000005072 -0.000250113 2 6 0.000192804 0.000004732 -0.000249681 3 6 0.000090742 -0.000007517 -0.000096153 4 6 -0.000021340 0.000004683 0.000044896 5 6 -0.000021238 -0.000004686 0.000044791 6 6 0.000091074 0.000007406 -0.000096431 7 6 0.000292114 0.000007203 -0.000379972 8 6 0.000291031 -0.000007533 -0.000378803 9 1 0.000008011 -0.000000792 -0.000009166 10 1 -0.000011880 -0.000001091 0.000011422 11 1 -0.000011872 0.000001096 0.000011414 12 1 0.000008057 0.000000783 -0.000009200 13 1 0.000032012 0.000000374 -0.000039000 14 1 0.000031901 -0.000000408 -0.000038888 15 16 -0.000509151 -0.000006426 0.000871609 16 8 -0.000704965 0.000004045 0.000505791 17 8 0.000000128 0.000003225 0.000124681 18 1 0.000024684 -0.000000553 -0.000033527 19 1 0.000024816 0.000000530 -0.000033671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871609 RMS 0.000209189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005721480 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01731 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852940 -0.744497 -0.901679 2 6 0 0.852688 0.743782 -0.902031 3 6 0 1.922161 1.416507 -0.144501 4 6 0 2.869770 0.729475 0.521543 5 6 0 2.869970 -0.728831 0.521953 6 6 0 1.922568 -1.416500 -0.143730 7 6 0 -0.071626 -1.471689 -1.551333 8 6 0 -0.072195 1.470356 -1.551924 9 1 0 1.909126 2.506658 -0.152478 10 1 0 3.660143 1.229641 1.079723 11 1 0 3.660468 -1.228465 1.080434 12 1 0 1.909843 -2.506658 -0.151104 13 1 0 -0.875700 -1.044535 -2.134496 14 1 0 -0.876198 1.042669 -2.134798 15 16 0 -2.031975 -0.000623 0.733670 16 8 0 -1.722952 0.001840 2.103622 17 8 0 -3.159042 0.000583 -0.106933 18 1 0 -0.081303 2.550478 -1.559249 19 1 0 -0.080367 -2.551814 -1.558154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468883 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438235 1.346697 7 C 1.343756 2.486818 3.781010 4.218264 3.674689 8 C 2.486819 1.343756 2.441555 3.674688 4.218261 9 H 3.499549 2.187606 1.090258 2.129676 3.441870 10 H 3.962773 3.470621 2.134064 1.089230 2.184284 11 H 3.470621 3.962771 3.393826 2.184282 1.089230 12 H 2.187605 3.499547 3.923189 3.441870 2.129675 13 H 2.144308 2.775675 4.224314 4.922418 4.602872 14 H 2.775691 2.144317 3.454251 4.602881 4.922430 15 S 3.398595 3.398667 4.291227 4.960357 4.960259 16 O 4.027913 4.027202 4.510232 4.911774 4.912280 17 O 4.157254 4.156741 5.274928 6.105148 6.105450 18 H 3.487416 2.137387 2.702086 4.044080 4.878041 19 H 2.137386 3.487413 4.664344 4.878043 4.044082 6 7 8 9 10 6 C 0.000000 7 C 2.441557 0.000000 8 C 3.781009 2.942046 0.000000 9 H 3.923191 4.659122 2.637803 0.000000 10 H 3.393828 5.305256 4.573167 2.493021 0.000000 11 H 2.134064 4.573169 5.305254 4.305626 2.458106 12 H 1.090256 2.637806 4.659121 5.013316 4.305626 13 H 3.454246 1.081238 2.703643 4.928957 6.006409 14 H 4.224329 2.703658 1.081240 3.718990 5.562957 15 S 4.291031 3.350857 3.350889 4.754366 5.833825 16 O 4.511330 4.272805 4.271365 4.955411 5.615477 17 O 5.275627 3.712952 3.711719 5.654097 7.029937 18 H 4.664345 4.022187 1.080185 2.437772 4.765208 19 H 2.702089 1.080182 4.022184 5.614459 5.937105 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562951 3.718992 0.000000 14 H 6.006422 4.928974 2.087203 0.000000 15 S 5.833674 4.754047 3.263908 3.263799 0.000000 16 O 5.616207 4.957172 4.446839 4.445731 1.404376 17 O 7.030371 5.655245 3.227527 3.226384 1.406021 18 H 5.937103 5.614460 3.726404 1.799056 3.945975 19 H 4.765212 2.437779 1.799060 3.726416 3.945859 16 17 18 19 16 O 0.000000 17 O 2.636078 0.000000 18 H 4.754703 4.252489 0.000000 19 H 4.756873 4.254293 5.102293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093475 0.5963551 0.5822649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570632188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000375 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213521541E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-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 0.000186290 -0.000004980 -0.000240103 2 6 0.000186001 0.000004639 -0.000239653 3 6 0.000087967 -0.000007324 -0.000093258 4 6 -0.000019338 0.000004529 0.000040246 5 6 -0.000019240 -0.000004540 0.000040141 6 6 0.000088299 0.000007220 -0.000093562 7 6 0.000281487 0.000006993 -0.000363450 8 6 0.000280354 -0.000007297 -0.000362223 9 1 0.000007744 -0.000000770 -0.000008854 10 1 -0.000011327 -0.000001062 0.000010573 11 1 -0.000011316 0.000001069 0.000010565 12 1 0.000007793 0.000000764 -0.000008893 13 1 0.000030989 0.000000303 -0.000037257 14 1 0.000030872 -0.000000339 -0.000037142 15 16 -0.000492672 -0.000006873 0.000843206 16 8 -0.000687943 0.000004283 0.000485213 17 8 0.000006409 0.000003406 0.000118565 18 1 0.000023743 -0.000000526 -0.000031979 19 1 0.000023887 0.000000505 -0.000032136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843206 RMS 0.000202094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005967061 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.26166 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858379 -0.744489 -0.908633 2 6 0 0.858116 0.743766 -0.908973 3 6 0 1.924636 1.416496 -0.147281 4 6 0 2.869405 0.729476 0.522799 5 6 0 2.869608 -0.728832 0.523206 6 6 0 1.925054 -1.416492 -0.146519 7 6 0 -0.063563 -1.471634 -1.562016 8 6 0 -0.064165 1.470290 -1.562569 9 1 0 1.911806 2.506644 -0.155567 10 1 0 3.657492 1.229637 1.084196 11 1 0 3.657822 -1.228457 1.084905 12 1 0 1.912540 -2.506647 -0.154207 13 1 0 -0.865771 -1.044215 -2.147536 14 1 0 -0.866306 1.042336 -2.147793 15 16 0 -2.037275 -0.000703 0.742735 16 8 0 -1.737869 0.001939 2.114864 17 8 0 -3.159214 0.000661 -0.104710 18 1 0 -0.073180 2.550387 -1.570292 19 1 0 -0.072196 -2.551734 -1.569255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527136 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468897 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438230 1.346697 7 C 1.343737 2.486757 3.780966 4.218251 3.674698 8 C 2.486758 1.343736 2.441570 3.674697 4.218248 9 H 3.499526 2.187606 1.090256 2.129672 3.441864 10 H 3.962774 3.470634 2.134067 1.089224 2.184278 11 H 3.470634 3.962772 3.393816 2.184277 1.089225 12 H 2.187605 3.499524 3.923168 3.441863 2.129670 13 H 2.144157 2.775374 4.224037 4.922215 4.602759 14 H 2.775391 2.144166 3.454186 4.602768 4.922228 15 S 3.415413 3.415503 4.300851 4.965585 4.965467 16 O 4.054527 4.053767 4.531249 4.928585 4.929122 17 O 4.164444 4.163890 5.277493 6.104849 6.105173 18 H 3.487377 2.137413 2.702210 4.044200 4.878116 19 H 2.137411 3.487374 4.664354 4.878119 4.044203 6 7 8 9 10 6 C 0.000000 7 C 2.441572 0.000000 8 C 3.780966 2.941924 0.000000 9 H 3.923170 4.659065 2.637830 0.000000 10 H 3.393818 5.305239 4.573184 2.493027 0.000000 11 H 2.134068 4.573186 5.305236 4.305615 2.458094 12 H 1.090254 2.637833 4.659064 5.013292 4.305615 13 H 3.454181 1.081230 2.703237 4.928638 6.006197 14 H 4.224053 2.703253 1.081232 3.719014 5.562876 15 S 4.300614 3.372099 3.372152 4.763295 5.836155 16 O 4.532417 4.300484 4.298936 4.974790 5.628449 17 O 5.278243 3.724842 3.723505 5.656659 7.027899 18 H 4.664354 4.022041 1.080162 2.437936 4.765355 19 H 2.702213 1.080159 4.022038 5.614443 5.937183 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562869 3.719016 0.000000 14 H 6.006211 4.928656 2.086551 0.000000 15 S 5.835973 4.762908 3.288618 3.288503 0.000000 16 O 5.629224 4.976663 4.474711 4.473509 1.404417 17 O 7.028363 5.657891 3.244192 3.242946 1.406028 18 H 5.937180 5.614444 3.725932 1.799103 3.964319 19 H 4.765360 2.437943 1.799107 3.725944 3.964163 16 17 18 19 16 O 0.000000 17 O 2.635665 0.000000 18 H 4.779765 4.262938 0.000000 19 H 4.782096 4.264891 5.102121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011323 0.5945750 0.5793380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783213220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101399464E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 0.000179512 -0.000004905 -0.000230257 2 6 0.000179214 0.000004571 -0.000229774 3 6 0.000085255 -0.000007146 -0.000090455 4 6 -0.000017486 0.000004420 0.000035874 5 6 -0.000017384 -0.000004435 0.000035756 6 6 0.000085606 0.000007044 -0.000090775 7 6 0.000270885 0.000006793 -0.000347243 8 6 0.000269687 -0.000007078 -0.000345954 9 1 0.000007485 -0.000000752 -0.000008548 10 1 -0.000010794 -0.000001034 0.000009767 11 1 -0.000010785 0.000001039 0.000009757 12 1 0.000007535 0.000000745 -0.000008588 13 1 0.000029939 0.000000246 -0.000035534 14 1 0.000029816 -0.000000277 -0.000035412 15 16 -0.000476065 -0.000007340 0.000815075 16 8 -0.000670842 0.000004533 0.000464751 17 8 0.000012673 0.000003597 0.000112652 18 1 0.000022800 -0.000000504 -0.000030465 19 1 0.000022949 0.000000484 -0.000030628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815075 RMS 0.000195064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006246153 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50601 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863819 -0.744480 -0.915552 2 6 0 0.863544 0.743750 -0.915877 3 6 0 1.927127 1.416484 -0.150080 4 6 0 2.869077 0.729477 0.523969 5 6 0 2.869284 -0.728833 0.524373 6 6 0 1.927555 -1.416485 -0.149328 7 6 0 -0.055519 -1.471580 -1.572607 8 6 0 -0.056156 1.470225 -1.573117 9 1 0 1.914497 2.506630 -0.158665 10 1 0 3.654896 1.229632 1.088532 11 1 0 3.655230 -1.228449 1.089238 12 1 0 1.915249 -2.506637 -0.157321 13 1 0 -0.855851 -1.043909 -2.160492 14 1 0 -0.856427 1.042019 -2.160698 15 16 0 -2.042578 -0.000792 0.751819 16 8 0 -1.752956 0.002048 2.126090 17 8 0 -3.159263 0.000747 -0.102555 18 1 0 -0.065088 2.550298 -1.581208 19 1 0 -0.064051 -2.551656 -1.580234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875035 2.468911 1.346696 0.000000 5 C 2.468910 2.875033 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438225 1.346697 7 C 1.343718 2.486696 3.780924 4.218239 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218236 9 H 3.499503 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393806 2.184271 1.089220 12 H 2.187605 3.499501 3.923146 3.441857 2.129666 13 H 2.144015 2.775087 4.223773 4.922023 4.602652 14 H 2.775106 2.144025 3.454125 4.602662 4.922036 15 S 3.432250 3.432360 4.310528 4.970871 4.970731 16 O 4.081225 4.080411 4.552427 4.945618 4.946190 17 O 4.171512 4.170913 5.279955 6.104462 6.104810 18 H 3.487339 2.137437 2.702329 4.044315 4.878187 19 H 2.137436 3.487335 4.664361 4.878190 4.044318 6 7 8 9 10 6 C 0.000000 7 C 2.441586 0.000000 8 C 3.780923 2.941805 0.000000 9 H 3.923148 4.659008 2.637856 0.000000 10 H 3.393809 5.305223 4.573201 2.493033 0.000000 11 H 2.134072 4.573203 5.305220 4.305604 2.458081 12 H 1.090251 2.637860 4.659007 5.013268 4.305604 13 H 3.454119 1.081222 2.702849 4.928334 6.005995 14 H 4.223790 2.702866 1.081224 3.719038 5.562798 15 S 4.310245 3.393314 3.393389 4.772273 5.838538 16 O 4.553672 4.328190 4.326524 4.994322 5.641662 17 O 5.280762 3.736579 3.735129 5.659120 7.025781 18 H 4.664362 4.021899 1.080140 2.438093 4.765496 19 H 2.702332 1.080137 4.021895 5.614426 5.937257 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562791 3.719040 0.000000 14 H 6.006010 4.928353 2.085928 0.000000 15 S 5.838322 4.771812 3.313301 3.313180 0.000000 16 O 5.642487 4.996318 4.502622 4.501317 1.404461 17 O 7.026279 5.660445 3.260692 3.259333 1.406037 18 H 5.937253 5.614426 3.725480 1.799148 3.982655 19 H 4.765502 2.438100 1.799152 3.725493 3.982455 16 17 18 19 16 O 0.000000 17 O 2.635252 0.000000 18 H 4.804845 4.273236 0.000000 19 H 4.807353 4.275352 5.101955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4930996 0.5927726 0.5764234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019039058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956574800E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172731 -0.000004810 -0.000220507 2 6 0.000172423 0.000004479 -0.000219997 3 6 0.000082554 -0.000006967 -0.000087666 4 6 -0.000015715 0.000004301 0.000031714 5 6 -0.000015611 -0.000004322 0.000031588 6 6 0.000082920 0.000006867 -0.000088007 7 6 0.000260208 0.000006595 -0.000331222 8 6 0.000258943 -0.000006858 -0.000329865 9 1 0.000007232 -0.000000733 -0.000008256 10 1 -0.000010275 -0.000001007 0.000008989 11 1 -0.000010267 0.000001011 0.000008979 12 1 0.000007284 0.000000726 -0.000008299 13 1 0.000028860 0.000000194 -0.000033826 14 1 0.000028729 -0.000000224 -0.000033699 15 16 -0.000459314 -0.000007826 0.000787056 16 8 -0.000653551 0.000004796 0.000444303 17 8 0.000018975 0.000003795 0.000106860 18 1 0.000021859 -0.000000482 -0.000028987 19 1 0.000022016 0.000000465 -0.000029158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787056 RMS 0.000188055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006557734 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.75036 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869258 -0.744471 -0.922433 2 6 0 0.868970 0.743733 -0.922743 3 6 0 1.929633 1.416472 -0.152899 4 6 0 2.868787 0.729477 0.525053 5 6 0 2.868998 -0.728833 0.525453 6 6 0 1.930073 -1.416477 -0.152159 7 6 0 -0.047497 -1.471527 -1.583102 8 6 0 -0.048172 1.470161 -1.583565 9 1 0 1.917201 2.506617 -0.161774 10 1 0 3.652355 1.229627 1.092730 11 1 0 3.652694 -1.228441 1.093433 12 1 0 1.917972 -2.506627 -0.160448 13 1 0 -0.845949 -1.043616 -2.173351 14 1 0 -0.846570 1.041714 -2.173503 15 16 0 -2.047883 -0.000890 0.760921 16 8 0 -1.768221 0.002168 2.137300 17 8 0 -3.159177 0.000841 -0.100472 18 1 0 -0.057030 2.550212 -1.591997 19 1 0 -0.055935 -2.551580 -1.591092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488205 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875040 2.468924 1.346696 0.000000 5 C 2.468923 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438220 1.346697 7 C 1.343701 2.486637 3.780881 4.218228 3.674717 8 C 2.486638 1.343701 2.441598 3.674715 4.218225 9 H 3.499479 2.187606 1.090251 2.129665 3.441850 10 H 3.962774 3.470657 2.134075 1.089214 2.184266 11 H 3.470657 3.962772 3.393796 2.184264 1.089215 12 H 2.187605 3.499477 3.923124 3.441850 2.129663 13 H 2.143880 2.774813 4.223520 4.921840 4.602550 14 H 2.774832 2.143890 3.454068 4.602561 4.921854 15 S 3.449102 3.449235 4.320257 4.976215 4.976050 16 O 4.108008 4.107135 4.573773 4.962879 4.963489 17 O 4.178444 4.177797 5.282306 6.103978 6.104352 18 H 3.487300 2.137461 2.702443 4.044426 4.878256 19 H 2.137459 3.487296 4.664367 4.878259 4.044429 6 7 8 9 10 6 C 0.000000 7 C 2.441601 0.000000 8 C 3.780880 2.941688 0.000000 9 H 3.923126 4.658952 2.637882 0.000000 10 H 3.393799 5.305207 4.573217 2.493039 0.000000 11 H 2.134076 4.573221 5.305204 4.305594 2.458069 12 H 1.090249 2.637886 4.658951 5.013244 4.305594 13 H 3.454062 1.081216 2.702475 4.928042 6.005803 14 H 4.223538 2.702493 1.081218 3.719062 5.562726 15 S 4.319923 3.414493 3.414594 4.781302 5.840975 16 O 4.575102 4.355923 4.354126 5.014015 5.655125 17 O 5.283174 3.748148 3.746574 5.661474 7.023576 18 H 4.664368 4.021760 1.080120 2.438243 4.765632 19 H 2.702447 1.080116 4.021756 5.614407 5.937327 11 12 13 14 15 11 H 0.000000 12 H 2.493038 0.000000 13 H 5.562718 3.719064 0.000000 14 H 6.005818 4.928062 2.085330 0.000000 15 S 5.840722 4.780758 3.337944 3.337816 0.000000 16 O 5.656004 5.016146 4.530558 4.529141 1.404507 17 O 7.024111 5.662900 3.277001 3.275519 1.406049 18 H 5.937323 5.614408 3.725046 1.799191 4.000980 19 H 4.765638 2.438251 1.799195 3.725059 4.000731 16 17 18 19 16 O 0.000000 17 O 2.634841 0.000000 18 H 4.829944 4.283369 0.000000 19 H 4.832646 4.285664 5.101792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852498 0.5909485 0.5735219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1278841906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779121318E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165902 -0.000004717 -0.000210803 2 6 0.000165579 0.000004384 -0.000210263 3 6 0.000079855 -0.000006786 -0.000084876 4 6 -0.000013990 0.000004188 0.000027723 5 6 -0.000013884 -0.000004215 0.000027587 6 6 0.000080235 0.000006690 -0.000085238 7 6 0.000249430 0.000006395 -0.000315320 8 6 0.000248093 -0.000006636 -0.000313890 9 1 0.000006981 -0.000000714 -0.000007967 10 1 -0.000009764 -0.000000980 0.000008238 11 1 -0.000009754 0.000000983 0.000008226 12 1 0.000007035 0.000000708 -0.000008013 13 1 0.000027750 0.000000148 -0.000032129 14 1 0.000027610 -0.000000177 -0.000031996 15 16 -0.000442413 -0.000008334 0.000759038 16 8 -0.000636000 0.000005075 0.000423785 17 8 0.000025342 0.000004001 0.000101142 18 1 0.000020913 -0.000000463 -0.000027532 19 1 0.000021079 0.000000448 -0.000027713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759038 RMS 0.000181043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006909638 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99471 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874693 -0.744462 -0.929275 2 6 0 0.874391 0.743717 -0.929569 3 6 0 1.932157 1.416461 -0.155741 4 6 0 2.868537 0.729478 0.526049 5 6 0 2.868754 -0.728834 0.526445 6 6 0 1.932609 -1.416469 -0.155013 7 6 0 -0.039501 -1.471474 -1.593497 8 6 0 -0.040219 1.470098 -1.593909 9 1 0 1.919920 2.506603 -0.164899 10 1 0 3.649875 1.229623 1.096788 11 1 0 3.650219 -1.228433 1.097487 12 1 0 1.920711 -2.506617 -0.163592 13 1 0 -0.836076 -1.043335 -2.186102 14 1 0 -0.836745 1.041420 -2.186194 15 16 0 -2.053188 -0.000999 0.770042 16 8 0 -1.783672 0.002300 2.148493 17 8 0 -3.158946 0.000944 -0.098469 18 1 0 -0.049012 2.550127 -1.602657 19 1 0 -0.047852 -2.551506 -1.601828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875044 2.468936 1.346697 0.000000 5 C 2.468935 2.875042 2.438212 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438215 1.346697 7 C 1.343686 2.486578 3.780840 4.218217 3.674727 8 C 2.486579 1.343685 2.441612 3.674725 4.218213 9 H 3.499455 2.187606 1.090249 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184260 11 H 3.470668 3.962771 3.393786 2.184258 1.089209 12 H 2.187604 3.499453 3.923102 3.441843 2.129659 13 H 2.143751 2.774549 4.223277 4.921665 4.602454 14 H 2.774571 2.143763 3.454014 4.602465 4.921680 15 S 3.465964 3.466121 4.330039 4.981617 4.981425 16 O 4.134878 4.133940 4.595293 4.980378 4.981030 17 O 4.185226 4.184525 5.284534 6.103388 6.103791 18 H 3.487261 2.137484 2.702553 4.044533 4.878321 19 H 2.137482 3.487257 4.664372 4.878324 4.044536 6 7 8 9 10 6 C 0.000000 7 C 2.441615 0.000000 8 C 3.780839 2.941572 0.000000 9 H 3.923104 4.658897 2.637908 0.000000 10 H 3.393789 5.305192 4.573234 2.493045 0.000000 11 H 2.134080 4.573238 5.305188 4.305583 2.458056 12 H 1.090246 2.637912 4.658896 5.013219 4.305584 13 H 3.454008 1.081210 2.702114 4.927761 6.005619 14 H 4.223297 2.702134 1.081212 3.719085 5.562657 15 S 4.329649 3.435630 3.435758 4.790382 5.843468 16 O 4.596715 4.383678 4.381738 5.033875 5.668848 17 O 5.285470 3.759530 3.757820 5.663710 7.021277 18 H 4.664373 4.021623 1.080100 2.438388 4.765763 19 H 2.702557 1.080096 4.021619 5.614388 5.937394 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562649 3.719087 0.000000 14 H 6.005634 4.927783 2.084755 0.000000 15 S 5.843173 4.789746 3.362531 3.362395 0.000000 16 O 5.669787 5.036155 4.558509 4.556967 1.404556 17 O 7.021852 5.665246 3.293092 3.291475 1.406064 18 H 5.937390 5.614389 3.724627 1.799232 4.019287 19 H 4.765769 2.438397 1.799237 3.724642 4.018984 16 17 18 19 16 O 0.000000 17 O 2.634430 0.000000 18 H 4.855059 4.293321 0.000000 19 H 4.857974 4.295812 5.101633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4775837 0.5891032 0.5706344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8563380511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569007306E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-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 0.000159004 -0.000004610 -0.000201110 2 6 0.000158665 0.000004279 -0.000200534 3 6 0.000077142 -0.000006601 -0.000082065 4 6 -0.000012284 0.000004073 0.000023880 5 6 -0.000012174 -0.000004106 0.000023730 6 6 0.000077539 0.000006508 -0.000082451 7 6 0.000238529 0.000006186 -0.000299495 8 6 0.000237116 -0.000006406 -0.000297990 9 1 0.000006733 -0.000000695 -0.000007682 10 1 -0.000009250 -0.000000953 0.000007505 11 1 -0.000009241 0.000000954 0.000007493 12 1 0.000006790 0.000000689 -0.000007731 13 1 0.000026610 0.000000107 -0.000030442 14 1 0.000026462 -0.000000133 -0.000030302 15 16 -0.000425379 -0.000008862 0.000730954 16 8 -0.000618144 0.000005368 0.000403148 17 8 0.000031788 0.000004217 0.000095470 18 1 0.000019960 -0.000000445 -0.000026093 19 1 0.000020136 0.000000432 -0.000026284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730954 RMS 0.000174011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007307831 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23906 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880123 -0.744452 -0.936076 2 6 0 0.879805 0.743700 -0.936352 3 6 0 1.934698 1.416449 -0.158605 4 6 0 2.868332 0.729478 0.526954 5 6 0 2.868553 -0.728834 0.527346 6 6 0 1.935164 -1.416461 -0.157891 7 6 0 -0.031539 -1.471423 -1.603788 8 6 0 -0.032303 1.470035 -1.604142 9 1 0 1.922654 2.506589 -0.168040 10 1 0 3.647460 1.229618 1.100699 11 1 0 3.647809 -1.228426 1.101395 12 1 0 1.923468 -2.506606 -0.166756 13 1 0 -0.826241 -1.043063 -2.198733 14 1 0 -0.826964 1.041137 -2.198759 15 16 0 -2.058490 -0.001119 0.779184 16 8 0 -1.799317 0.002447 2.159669 17 8 0 -3.158557 0.001058 -0.096551 18 1 0 -0.041037 2.550044 -1.613184 19 1 0 -0.039808 -2.551434 -1.612440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875048 2.468948 1.346697 0.000000 5 C 2.468947 2.875045 2.438207 1.458312 0.000000 6 C 1.473187 2.527069 2.832911 2.438210 1.346698 7 C 1.343671 2.486520 3.780799 4.218207 3.674738 8 C 2.486521 1.343670 2.441627 3.674735 4.218202 9 H 3.499431 2.187605 1.090247 2.129659 3.441837 10 H 3.962772 3.470678 2.134083 1.089204 2.184254 11 H 3.470678 3.962769 3.393776 2.184251 1.089204 12 H 2.187604 3.499428 3.923080 3.441837 2.129656 13 H 2.143630 2.774296 4.223044 4.921497 4.602363 14 H 2.774319 2.143642 3.453963 4.602375 4.921513 15 S 3.482831 3.483016 4.339873 4.987080 4.986857 16 O 4.161838 4.160829 4.616997 4.998127 4.998826 17 O 4.191840 4.191080 5.286627 6.102683 6.103117 18 H 3.487222 2.137506 2.702659 4.044636 4.878383 19 H 2.137504 3.487217 4.664376 4.878387 4.044640 6 7 8 9 10 6 C 0.000000 7 C 2.441630 0.000000 8 C 3.780798 2.941458 0.000000 9 H 3.923083 4.658842 2.637933 0.000000 10 H 3.393780 5.305177 4.573251 2.493052 0.000000 11 H 2.134084 4.573255 5.305172 4.305573 2.458044 12 H 1.090244 2.637938 4.658841 5.013195 4.305573 13 H 3.453957 1.081204 2.701766 4.927491 6.005442 14 H 4.223066 2.701787 1.081207 3.719108 5.562591 15 S 4.339421 3.456715 3.456873 4.799514 5.846020 16 O 4.618521 4.411455 4.409357 5.053912 5.682847 17 O 5.287638 3.770703 3.768844 5.665818 7.018877 18 H 4.664377 4.021489 1.080082 2.438527 4.765889 19 H 2.702663 1.080077 4.021484 5.614369 5.937459 11 12 13 14 15 11 H 0.000000 12 H 2.493051 0.000000 13 H 5.562583 3.719111 0.000000 14 H 6.005459 4.927515 2.084201 0.000000 15 S 5.845678 4.798776 3.387046 3.386902 0.000000 16 O 5.683852 5.056355 4.586462 4.584784 1.404607 17 O 7.019496 5.667476 3.308936 3.307169 1.406081 18 H 5.937454 5.614370 3.724222 1.799271 4.037570 19 H 4.765896 2.438537 1.799277 3.724238 4.037208 16 17 18 19 16 O 0.000000 17 O 2.634020 0.000000 18 H 4.880186 4.303072 0.000000 19 H 4.883337 4.305778 5.101478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701028 0.5872371 0.5677617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5873455585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326148452E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152027 -0.000004500 -0.000191405 2 6 0.000151670 0.000004167 -0.000190792 3 6 0.000074411 -0.000006409 -0.000079225 4 6 -0.000010568 0.000003953 0.000020157 5 6 -0.000010457 -0.000003994 0.000019998 6 6 0.000074830 0.000006318 -0.000079638 7 6 0.000227503 0.000005970 -0.000283728 8 6 0.000226006 -0.000006168 -0.000282141 9 1 0.000006484 -0.000000676 -0.000007397 10 1 -0.000008733 -0.000000925 0.000006791 11 1 -0.000008724 0.000000925 0.000006778 12 1 0.000006544 0.000000670 -0.000007449 13 1 0.000025439 0.000000069 -0.000028762 14 1 0.000025281 -0.000000094 -0.000028615 15 16 -0.000408249 -0.000009411 0.000702760 16 8 -0.000599967 0.000005675 0.000382362 17 8 0.000038315 0.000004440 0.000089846 18 1 0.000019000 -0.000000427 -0.000024669 19 1 0.000019187 0.000000416 -0.000024871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702760 RMS 0.000166955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007760612 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.48341 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885544 -0.744443 -0.942833 2 6 0 0.885209 0.743682 -0.943089 3 6 0 1.937258 1.416438 -0.161494 4 6 0 2.868174 0.729477 0.527764 5 6 0 2.868400 -0.728834 0.528150 6 6 0 1.937739 -1.416454 -0.160796 7 6 0 -0.023614 -1.471372 -1.613966 8 6 0 -0.024431 1.469973 -1.614258 9 1 0 1.925406 2.506574 -0.171200 10 1 0 3.645117 1.229613 1.104459 11 1 0 3.645472 -1.228419 1.105150 12 1 0 1.926245 -2.506596 -0.169940 13 1 0 -0.816455 -1.042802 -2.211231 14 1 0 -0.817238 1.040864 -2.211184 15 16 0 -2.063788 -0.001253 0.788349 16 8 0 -1.815168 0.002608 2.170825 17 8 0 -3.157994 0.001183 -0.094729 18 1 0 -0.033114 2.549962 -1.623574 19 1 0 -0.031807 -2.551363 -1.622922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875051 2.468959 1.346698 0.000000 5 C 2.468958 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438205 1.346699 7 C 1.343657 2.486463 3.780759 4.218197 3.674748 8 C 2.486464 1.343656 2.441641 3.674745 4.218192 9 H 3.499406 2.187604 1.090244 2.129656 3.441831 10 H 3.962770 3.470688 2.134086 1.089199 2.184247 11 H 3.470688 3.962767 3.393766 2.184245 1.089199 12 H 2.187603 3.499403 3.923058 3.441830 2.129654 13 H 2.143514 2.774052 4.222820 4.921336 4.602276 14 H 2.774077 2.143527 3.453915 4.602289 4.921353 15 S 3.499698 3.499913 4.349761 4.992606 4.992350 16 O 4.188891 4.187803 4.638893 5.016142 5.016892 17 O 4.198266 4.197441 5.288572 6.101853 6.102322 18 H 3.487183 2.137528 2.702761 4.044736 4.878443 19 H 2.137525 3.487178 4.664378 4.878447 4.044740 6 7 8 9 10 6 C 0.000000 7 C 2.441645 0.000000 8 C 3.780757 2.941345 0.000000 9 H 3.923061 4.658789 2.637958 0.000000 10 H 3.393770 5.305162 4.573268 2.493059 0.000000 11 H 2.134088 4.573272 5.305157 4.305563 2.458032 12 H 1.090242 2.637963 4.658787 5.013171 4.305563 13 H 3.453909 1.081200 2.701428 4.927230 6.005272 14 H 4.222843 2.701451 1.081203 3.719132 5.562529 15 S 4.349240 3.477740 3.477932 4.808700 5.848637 16 O 4.640529 4.439249 4.436977 5.074133 5.697139 17 O 5.289665 3.781644 3.779621 5.667785 7.016367 18 H 4.664380 4.021357 1.080064 2.438662 4.766012 19 H 2.702766 1.080059 4.021352 5.614348 5.937521 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562520 3.719135 0.000000 14 H 6.005290 4.927256 2.083666 0.000000 15 S 5.848244 4.807850 3.411472 3.411318 0.000000 16 O 5.698218 5.076757 4.614405 4.612575 1.404659 17 O 7.017035 5.669576 3.324499 3.322568 1.406100 18 H 5.937516 5.614350 3.723831 1.799310 4.055824 19 H 4.766019 2.438673 1.799315 3.723848 4.055396 16 17 18 19 16 O 0.000000 17 O 2.633613 0.000000 18 H 4.905323 4.312600 0.000000 19 H 4.908734 4.315543 5.101325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628088 0.5853505 0.5649044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3209936532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050449453E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144972 -0.000004380 -0.000181691 2 6 0.000144601 0.000004044 -0.000181039 3 6 0.000071664 -0.000006209 -0.000076351 4 6 -0.000008830 0.000003830 0.000016552 5 6 -0.000008713 -0.000003879 0.000016377 6 6 0.000072104 0.000006119 -0.000076790 7 6 0.000216359 0.000005741 -0.000268017 8 6 0.000214769 -0.000005918 -0.000266340 9 1 0.000006235 -0.000000655 -0.000007111 10 1 -0.000008207 -0.000000895 0.000006095 11 1 -0.000008198 0.000000895 0.000006081 12 1 0.000006298 0.000000650 -0.000007166 13 1 0.000024242 0.000000035 -0.000027094 14 1 0.000024074 -0.000000058 -0.000026939 15 16 -0.000391078 -0.000009979 0.000674457 16 8 -0.000581467 0.000005998 0.000361414 17 8 0.000044912 0.000004670 0.000084284 18 1 0.000018034 -0.000000409 -0.000023257 19 1 0.000018230 0.000000400 -0.000023469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674457 RMS 0.000159879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008279178 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72776 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890953 -0.744433 -0.949543 2 6 0 0.890599 0.743665 -0.949776 3 6 0 1.939838 1.416426 -0.164409 4 6 0 2.868069 0.729477 0.528474 5 6 0 2.868302 -0.728835 0.528854 6 6 0 1.940337 -1.416446 -0.163729 7 6 0 -0.015735 -1.471322 -1.624027 8 6 0 -0.016609 1.469912 -1.624249 9 1 0 1.928176 2.506560 -0.174380 10 1 0 3.642855 1.229608 1.108058 11 1 0 3.643217 -1.228411 1.108744 12 1 0 1.929042 -2.506586 -0.173148 13 1 0 -0.806729 -1.042549 -2.223582 14 1 0 -0.807580 1.040600 -2.223455 15 16 0 -2.069081 -0.001402 0.797536 16 8 0 -1.831237 0.002787 2.181961 17 8 0 -3.157242 0.001321 -0.093012 18 1 0 -0.025248 2.549883 -1.633819 19 1 0 -0.023854 -2.551293 -1.633271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875053 2.468970 1.346699 0.000000 5 C 2.468969 2.875050 2.438196 1.458311 0.000000 6 C 1.473197 2.527034 2.832872 2.438200 1.346700 7 C 1.343644 2.486407 3.780719 4.218187 3.674759 8 C 2.486408 1.343643 2.441655 3.674756 4.218181 9 H 3.499381 2.187603 1.090242 2.129654 3.441824 10 H 3.962767 3.470697 2.134090 1.089193 2.184240 11 H 3.470697 3.962764 3.393756 2.184238 1.089194 12 H 2.187602 3.499378 3.923037 3.441823 2.129652 13 H 2.143403 2.773818 4.222604 4.921182 4.602193 14 H 2.773844 2.143417 3.453870 4.602206 4.921200 15 S 3.516558 3.516807 4.359703 4.998203 4.997909 16 O 4.216038 4.214864 4.660992 5.034440 5.035246 17 O 4.204483 4.203586 5.290354 6.100888 6.101395 18 H 3.487145 2.137549 2.702860 4.044833 4.878501 19 H 2.137545 3.487139 4.664380 4.878505 4.044837 6 7 8 9 10 6 C 0.000000 7 C 2.441659 0.000000 8 C 3.780717 2.941234 0.000000 9 H 3.923040 4.658735 2.637983 0.000000 10 H 3.393761 5.305147 4.573284 2.493066 0.000000 11 H 2.134091 4.573289 5.305142 4.305553 2.458019 12 H 1.090239 2.637988 4.658733 5.013147 4.305553 13 H 3.453863 1.081196 2.701102 4.926979 6.005108 14 H 4.222628 2.701126 1.081199 3.719155 5.562470 15 S 4.359107 3.498694 3.498922 4.817942 5.851327 16 O 4.662752 4.467057 4.464591 5.094548 5.711747 17 O 5.291538 3.792328 3.790122 5.669597 7.013742 18 H 4.664381 4.021228 1.080047 2.438792 4.766130 19 H 2.702865 1.080042 4.021222 5.614327 5.937580 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562461 3.719158 0.000000 14 H 6.005127 4.927006 2.083149 0.000000 15 S 5.850876 4.816966 3.435793 3.435628 0.000000 16 O 5.712906 5.097372 4.642323 4.640326 1.404714 17 O 7.014464 5.671535 3.339746 3.337634 1.406121 18 H 5.937575 5.614329 3.723453 1.799347 4.074039 19 H 4.766139 2.438804 1.799353 3.723471 4.073539 16 17 18 19 16 O 0.000000 17 O 2.633210 0.000000 18 H 4.930464 4.321879 0.000000 19 H 4.934163 4.325085 5.101176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557045 0.5834435 0.5620633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0573742746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741849811E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-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 0.000137851 -0.000004252 -0.000171968 2 6 0.000137460 0.000003911 -0.000171273 3 6 0.000068902 -0.000005995 -0.000073442 4 6 -0.000007054 0.000003701 0.000013056 5 6 -0.000006934 -0.000003758 0.000012868 6 6 0.000069366 0.000005908 -0.000073910 7 6 0.000205116 0.000005498 -0.000252379 8 6 0.000203428 -0.000005655 -0.000250607 9 1 0.000005985 -0.000000633 -0.000006822 10 1 -0.000007670 -0.000000864 0.000005416 11 1 -0.000007661 0.000000862 0.000005401 12 1 0.000006052 0.000000628 -0.000006882 13 1 0.000023020 0.000000004 -0.000025436 14 1 0.000022841 -0.000000025 -0.000025273 15 16 -0.000373924 -0.000010572 0.000646061 16 8 -0.000562668 0.000006339 0.000340311 17 8 0.000051559 0.000004911 0.000078817 18 1 0.000017061 -0.000000391 -0.000021856 19 1 0.000017270 0.000000384 -0.000022081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646061 RMS 0.000152793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008874523 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.97211 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896346 -0.744424 -0.956199 2 6 0 0.895971 0.743647 -0.956408 3 6 0 1.942441 1.416414 -0.167351 4 6 0 2.868024 0.729476 0.529078 5 6 0 2.868263 -0.728835 0.529452 6 6 0 1.942958 -1.416439 -0.166690 7 6 0 -0.007908 -1.471273 -1.633961 8 6 0 -0.008846 1.469852 -1.634106 9 1 0 1.930967 2.506546 -0.177581 10 1 0 3.640685 1.229602 1.111486 11 1 0 3.641054 -1.228404 1.112166 12 1 0 1.931864 -2.506576 -0.176380 13 1 0 -0.797078 -1.042305 -2.235772 14 1 0 -0.798003 1.040344 -2.235554 15 16 0 -2.074368 -0.001568 0.806748 16 8 0 -1.847538 0.002986 2.193075 17 8 0 -3.156284 0.001474 -0.091410 18 1 0 -0.017447 2.549805 -1.643912 19 1 0 -0.015958 -2.551226 -1.643479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875055 2.468980 1.346700 0.000000 5 C 2.468979 2.875051 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 C 1.343632 2.486352 3.780680 4.218177 3.674769 8 C 2.486353 1.343630 2.441669 3.674766 4.218171 9 H 3.499356 2.187602 1.090240 2.129652 3.441817 10 H 3.962764 3.470705 2.134094 1.089188 2.184233 11 H 3.470705 3.962760 3.393746 2.184230 1.089188 12 H 2.187600 3.499353 3.923015 3.441817 2.129650 13 H 2.143297 2.773591 4.222396 4.921034 4.602113 14 H 2.773619 2.143313 3.453828 4.602128 4.921052 15 S 3.533406 3.533691 4.369702 5.003875 5.003540 16 O 4.243283 4.242012 4.683304 5.053039 5.053908 17 O 4.210468 4.209491 5.291959 6.099778 6.100327 18 H 3.487107 2.137569 2.702956 4.044926 4.878557 19 H 2.137565 3.487100 4.664381 4.878562 4.044931 6 7 8 9 10 6 C 0.000000 7 C 2.441673 0.000000 8 C 3.780678 2.941125 0.000000 9 H 3.923019 4.658683 2.638006 0.000000 10 H 3.393751 5.305133 4.573300 2.493073 0.000000 11 H 2.134095 4.573306 5.305127 4.305543 2.458007 12 H 1.090237 2.638013 4.658681 5.013123 4.305543 13 H 3.453820 1.081193 2.700786 4.926736 6.004951 14 H 4.222422 2.700812 1.081196 3.719178 5.562414 15 S 4.369021 3.519566 3.519833 4.827240 5.854099 16 O 4.685202 4.494873 4.492193 5.115166 5.726693 17 O 5.293243 3.802725 3.800318 5.671238 7.010995 18 H 4.664383 4.021101 1.080031 2.438918 4.766245 19 H 2.702961 1.080025 4.021096 5.614306 5.937637 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562404 3.719181 0.000000 14 H 6.004971 4.926765 2.082649 0.000000 15 S 5.853585 4.826127 3.459989 3.459811 0.000000 16 O 5.727943 5.118212 4.670202 4.668018 1.404769 17 O 7.011776 5.673340 3.354641 3.352328 1.406143 18 H 5.937631 5.614308 3.723086 1.799383 4.092207 19 H 4.766254 2.438931 1.799389 3.723107 4.091628 16 17 18 19 16 O 0.000000 17 O 2.632810 0.000000 18 H 4.955602 4.330884 0.000000 19 H 4.959620 4.334380 5.101031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4487929 0.5815163 0.5592391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7965895853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 -0.000001 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400344916E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130682 -0.000004116 -0.000162258 2 6 0.000130271 0.000003768 -0.000161515 3 6 0.000066128 -0.000005769 -0.000070500 4 6 -0.000005233 0.000003560 0.000009672 5 6 -0.000005107 -0.000003626 0.000009467 6 6 0.000066620 0.000005682 -0.000071001 7 6 0.000193802 0.000005244 -0.000236837 8 6 0.000192004 -0.000005380 -0.000234963 9 1 0.000005736 -0.000000610 -0.000006533 10 1 -0.000007122 -0.000000831 0.000004757 11 1 -0.000007112 0.000000828 0.000004739 12 1 0.000005806 0.000000605 -0.000006596 13 1 0.000021778 -0.000000025 -0.000023795 14 1 0.000021587 0.000000006 -0.000023623 15 16 -0.000356857 -0.000011191 0.000617610 16 8 -0.000543607 0.000006700 0.000319063 17 8 0.000058229 0.000005160 0.000073491 18 1 0.000016085 -0.000000372 -0.000020470 19 1 0.000016308 0.000000367 -0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617610 RMS 0.000145714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009562537 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21645 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901720 -0.744415 -0.962798 2 6 0 0.901321 0.743629 -0.962979 3 6 0 1.945068 1.416402 -0.170321 4 6 0 2.868047 0.729475 0.529568 5 6 0 2.868293 -0.728835 0.529935 6 6 0 1.945605 -1.416432 -0.169682 7 6 0 -0.000142 -1.471225 -1.643758 8 6 0 -0.001152 1.469794 -1.643817 9 1 0 1.933780 2.506532 -0.180804 10 1 0 3.638619 1.229597 1.114731 11 1 0 3.638995 -1.228397 1.115405 12 1 0 1.934710 -2.506567 -0.179638 13 1 0 -0.787513 -1.042069 -2.247782 14 1 0 -0.788521 1.040097 -2.247465 15 16 0 -2.079647 -0.001753 0.815984 16 8 0 -1.864084 0.003208 2.204163 17 8 0 -3.155103 0.001642 -0.089935 18 1 0 -0.009721 2.549729 -1.653843 19 1 0 -0.008124 -2.551161 -1.653539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875057 2.468990 1.346701 0.000000 5 C 2.468989 2.875052 2.438185 1.458310 0.000000 6 C 1.473207 2.526997 2.832834 2.438189 1.346702 7 C 1.343620 2.486298 3.780642 4.218168 3.674780 8 C 2.486299 1.343619 2.441683 3.674776 4.218161 9 H 3.499331 2.187601 1.090238 2.129651 3.441811 10 H 3.962760 3.470713 2.134097 1.089182 2.184226 11 H 3.470713 3.962756 3.393736 2.184223 1.089183 12 H 2.187599 3.499327 3.922994 3.441810 2.129648 13 H 2.143196 2.773373 4.222195 4.920891 4.602038 14 H 2.773403 2.143213 3.453787 4.602053 4.920911 15 S 3.550234 3.550559 4.379759 5.009631 5.009250 16 O 4.270627 4.269248 4.705840 5.071962 5.072901 17 O 4.216195 4.215130 5.293368 6.098513 6.099109 18 H 3.487069 2.137589 2.703048 4.045017 4.878610 19 H 2.137585 3.487062 4.664381 4.878616 4.045022 6 7 8 9 10 6 C 0.000000 7 C 2.441688 0.000000 8 C 3.780640 2.941019 0.000000 9 H 3.922997 4.658631 2.638029 0.000000 10 H 3.393741 5.305119 4.573316 2.493080 0.000000 11 H 2.134098 4.573322 5.305112 4.305532 2.457994 12 H 1.090235 2.638036 4.658629 5.013099 4.305533 13 H 3.453779 1.081191 2.700480 4.926501 6.004799 14 H 4.222223 2.700508 1.081194 3.719200 5.562360 15 S 4.378985 3.540342 3.540651 4.836598 5.856965 16 O 4.707893 4.522691 4.519772 5.135998 5.742006 17 O 5.294763 3.812805 3.810173 5.672694 7.008120 18 H 4.664383 4.020978 1.080016 2.439039 4.766355 19 H 2.703054 1.080009 4.020972 5.614285 5.937692 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562349 3.719204 0.000000 14 H 6.004820 4.926533 2.082167 0.000000 15 S 5.856380 4.835331 3.484039 3.483845 0.000000 16 O 5.743355 5.139292 4.698024 4.695633 1.404826 17 O 7.008967 5.674976 3.369142 3.366605 1.406167 18 H 5.937685 5.614287 3.722733 1.799418 4.110316 19 H 4.766365 2.439053 1.799425 3.722754 4.109651 16 17 18 19 16 O 0.000000 17 O 2.632417 0.000000 18 H 4.980727 4.339583 0.000000 19 H 4.985103 4.343401 5.100890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4420782 0.5795689 0.5564327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5387525091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 -0.000001 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026012174E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.51D-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 0.000123491 -0.000003970 -0.000152584 2 6 0.000123058 0.000003610 -0.000151791 3 6 0.000063353 -0.000005527 -0.000067531 4 6 -0.000003360 0.000003408 0.000006403 5 6 -0.000003229 -0.000003483 0.000006182 6 6 0.000063875 0.000005441 -0.000068069 7 6 0.000182449 0.000004977 -0.000221432 8 6 0.000180535 -0.000005092 -0.000219446 9 1 0.000005486 -0.000000584 -0.000006241 10 1 -0.000006561 -0.000000795 0.000004118 11 1 -0.000006551 0.000000791 0.000004099 12 1 0.000005560 0.000000580 -0.000006309 13 1 0.000020519 -0.000000051 -0.000022173 14 1 0.000020316 0.000000032 -0.000021991 15 16 -0.000339958 -0.000011829 0.000589160 16 8 -0.000524330 0.000007077 0.000297694 17 8 0.000064894 0.000005417 0.000068361 18 1 0.000015108 -0.000000352 -0.000019099 19 1 0.000015345 0.000000349 -0.000019352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589160 RMS 0.000138661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010361775 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.46080 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907069 -0.744406 -0.969333 2 6 0 0.906643 0.743611 -0.969483 3 6 0 1.947721 1.416390 -0.173319 4 6 0 2.868146 0.729474 0.529938 5 6 0 2.868401 -0.728835 0.530296 6 6 0 1.948282 -1.416425 -0.172705 7 6 0 0.007553 -1.471180 -1.653408 8 6 0 0.006463 1.469736 -1.653370 9 1 0 1.936617 2.506517 -0.184049 10 1 0 3.636671 1.229591 1.117781 11 1 0 3.637056 -1.228390 1.118447 12 1 0 1.937585 -2.506557 -0.182924 13 1 0 -0.778051 -1.041842 -2.259596 14 1 0 -0.779153 1.039859 -2.259167 15 16 0 -2.084918 -0.001959 0.825245 16 8 0 -1.880892 0.003455 2.215223 17 8 0 -3.153677 0.001830 -0.088601 18 1 0 -0.002080 2.549655 -1.663600 19 1 0 -0.000362 -2.551098 -1.663439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875058 2.469000 1.346702 0.000000 5 C 2.468999 2.875053 2.438179 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438184 1.346703 7 C 1.343609 2.486245 3.780605 4.218159 3.674790 8 C 2.486246 1.343608 2.441696 3.674786 4.218151 9 H 3.499306 2.187599 1.090236 2.129650 3.441804 10 H 3.962756 3.470720 2.134100 1.089177 2.184219 11 H 3.470720 3.962751 3.393726 2.184215 1.089177 12 H 2.187597 3.499301 3.922972 3.441804 2.129646 13 H 2.143100 2.773163 4.222002 4.920754 4.601965 14 H 2.773195 2.143118 3.453749 4.601982 4.920775 15 S 3.567033 3.567403 4.389878 5.015481 5.015049 16 O 4.298072 4.296572 4.728615 5.091233 5.092250 17 O 4.221636 4.220473 5.294565 6.097082 6.097731 18 H 3.487032 2.137608 2.703137 4.045104 4.878662 19 H 2.137604 3.487025 4.664381 4.878668 4.045110 6 7 8 9 10 6 C 0.000000 7 C 2.441701 0.000000 8 C 3.780602 2.940916 0.000000 9 H 3.922976 4.658581 2.638051 0.000000 10 H 3.393732 5.305105 4.573330 2.493087 0.000000 11 H 2.134102 4.573337 5.305097 4.305522 2.457981 12 H 1.090232 2.638058 4.658578 5.013075 4.305523 13 H 3.453740 1.081189 2.700186 4.926274 6.004653 14 H 4.222032 2.700216 1.081193 3.719222 5.562308 15 S 4.389000 3.561006 3.561361 4.846016 5.859938 16 O 4.730839 4.550503 4.547318 5.157054 5.757715 17 O 5.296084 3.822533 3.819652 5.673946 7.005111 18 H 4.664383 4.020859 1.080001 2.439155 4.766461 19 H 2.703143 1.079994 4.020853 5.614264 5.937744 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562297 3.719226 0.000000 14 H 6.004676 4.926308 2.081701 0.000000 15 S 5.859274 4.844579 3.507920 3.507706 0.000000 16 O 5.759176 5.160623 4.725771 4.723148 1.404882 17 O 7.006030 5.676429 3.383204 3.380418 1.406191 18 H 5.937737 5.614266 3.722391 1.799452 4.128353 19 H 4.766473 2.439170 1.799459 3.722415 4.127594 16 17 18 19 16 O 0.000000 17 O 2.632031 0.000000 18 H 5.005830 4.347942 0.000000 19 H 5.010604 4.352120 5.100753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355652 0.5776014 0.5536449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2839896881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619028091E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.51D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116306 -0.000003813 -0.000142968 2 6 0.000115846 0.000003442 -0.000142116 3 6 0.000060583 -0.000005268 -0.000064554 4 6 -0.000001434 0.000003243 0.000003259 5 6 -0.000001297 -0.000003328 0.000003019 6 6 0.000061141 0.000005182 -0.000065131 7 6 0.000171098 0.000004697 -0.000206203 8 6 0.000169057 -0.000004791 -0.000204101 9 1 0.000005237 -0.000000558 -0.000005948 10 1 -0.000005989 -0.000000756 0.000003504 11 1 -0.000005978 0.000000751 0.000003484 12 1 0.000005316 0.000000554 -0.000006019 13 1 0.000019247 -0.000000072 -0.000020574 14 1 0.000019030 0.000000055 -0.000020384 15 16 -0.000323315 -0.000012498 0.000560790 16 8 -0.000504887 0.000007476 0.000276225 17 8 0.000071518 0.000005687 0.000063481 18 1 0.000014133 -0.000000332 -0.000017748 19 1 0.000014388 0.000000331 -0.000018018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560790 RMS 0.000131661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011295989 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70515 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912389 -0.744397 -0.975798 2 6 0 0.911933 0.743593 -0.975912 3 6 0 1.950404 1.416378 -0.176347 4 6 0 2.868333 0.729472 0.530178 5 6 0 2.868596 -0.728836 0.530526 6 6 0 1.950990 -1.416419 -0.175762 7 6 0 0.015169 -1.471136 -1.662896 8 6 0 0.013988 1.469681 -1.662749 9 1 0 1.939480 2.506503 -0.187318 10 1 0 3.634857 1.229585 1.120619 11 1 0 3.635253 -1.228384 1.121276 12 1 0 1.940490 -2.506548 -0.186238 13 1 0 -0.768709 -1.041624 -2.271192 14 1 0 -0.769916 1.039628 -2.270637 15 16 0 -2.090180 -0.002190 0.834531 16 8 0 -1.897979 0.003732 2.226248 17 8 0 -3.151987 0.002038 -0.087420 18 1 0 0.005465 2.549583 -1.673168 19 1 0 0.007318 -2.551037 -1.673170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875060 2.469009 1.346703 0.000000 5 C 2.469008 2.875053 2.438173 1.458308 0.000000 6 C 1.473215 2.526961 2.832797 2.438179 1.346704 7 C 1.343599 2.486194 3.780569 4.218151 3.674800 8 C 2.486195 1.343598 2.441708 3.674795 4.218142 9 H 3.499280 2.187598 1.090235 2.129649 3.441798 10 H 3.962752 3.470727 2.134103 1.089171 2.184211 11 H 3.470727 3.962746 3.393715 2.184207 1.089172 12 H 2.187595 3.499276 3.922950 3.441797 2.129645 13 H 2.143007 2.772960 4.221815 4.920622 4.601896 14 H 2.772995 2.143027 3.453712 4.601914 4.920645 15 S 3.583794 3.584213 4.400060 5.021435 5.020946 16 O 4.325617 4.323983 4.751640 5.110878 5.111982 17 O 4.226763 4.225490 5.295532 6.095476 6.096183 18 H 3.486996 2.137628 2.703223 4.045189 4.878711 19 H 2.137623 3.486988 4.664380 4.878718 4.045195 6 7 8 9 10 6 C 0.000000 7 C 2.441714 0.000000 8 C 3.780566 2.940817 0.000000 9 H 3.922955 4.658531 2.638071 0.000000 10 H 3.393722 5.305092 4.573344 2.493095 0.000000 11 H 2.134105 4.573352 5.305083 4.305512 2.457969 12 H 1.090230 2.638079 4.658529 5.013050 4.305513 13 H 3.453702 1.081188 2.699902 4.926055 6.004512 14 H 4.221848 2.699934 1.081193 3.719242 5.562259 15 S 4.399068 3.581542 3.581946 4.855500 5.863035 16 O 4.754055 4.578298 4.574814 5.178345 5.773855 17 O 5.297188 3.831872 3.828712 5.674976 7.001963 18 H 4.664383 4.020744 1.079987 2.439267 4.766564 19 H 2.703230 1.079979 4.020737 5.614242 5.937794 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 H 5.562247 3.719247 0.000000 14 H 6.004536 4.926092 2.081253 0.000000 15 S 5.862283 4.853873 3.531604 3.531367 0.000000 16 O 5.775441 5.182223 4.753419 4.750536 1.404939 17 O 7.002963 5.677683 3.396779 3.393714 1.406216 18 H 5.937787 5.614245 3.722062 1.799485 4.146304 19 H 4.766576 2.439283 1.799493 3.722088 4.145442 16 17 18 19 16 O 0.000000 17 O 2.631653 0.000000 18 H 5.030895 4.355926 0.000000 19 H 5.036116 4.360505 5.100621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4292600 0.5756136 0.5508765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0324423435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 -0.000001 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179681051E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109160 -0.000003641 -0.000133445 2 6 0.000108676 0.000003254 -0.000132534 3 6 0.000057830 -0.000004990 -0.000061571 4 6 0.000000541 0.000003056 0.000000249 5 6 0.000000686 -0.000003153 -0.000000012 6 6 0.000058425 0.000004904 -0.000062189 7 6 0.000159790 0.000004398 -0.000191199 8 6 0.000157609 -0.000004473 -0.000188965 9 1 0.000004991 -0.000000530 -0.000005655 10 1 -0.000005405 -0.000000715 0.000002915 11 1 -0.000005394 0.000000707 0.000002892 12 1 0.000005075 0.000000527 -0.000005733 13 1 0.000017970 -0.000000087 -0.000019011 14 1 0.000017737 0.000000072 -0.000018808 15 16 -0.000307012 -0.000013197 0.000532580 16 8 -0.000485346 0.000007900 0.000254674 17 8 0.000078074 0.000005966 0.000058925 18 1 0.000013162 -0.000000310 -0.000016414 19 1 0.000013432 0.000000311 -0.000016700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532580 RMS 0.000124738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012394456 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94949 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917675 -0.744388 -0.982183 2 6 0 0.917185 0.743575 -0.982257 3 6 0 1.953119 1.416365 -0.179406 4 6 0 2.868617 0.729470 0.530278 5 6 0 2.868891 -0.728837 0.530615 6 6 0 1.953735 -1.416412 -0.178853 7 6 0 0.022692 -1.471094 -1.672209 8 6 0 0.021409 1.469627 -1.671939 9 1 0 1.942372 2.506488 -0.190610 10 1 0 3.633197 1.229579 1.123227 11 1 0 3.633604 -1.228377 1.123874 12 1 0 1.943430 -2.506538 -0.189582 13 1 0 -0.759504 -1.041414 -2.282547 14 1 0 -0.760830 1.039407 -2.281850 15 16 0 -2.095433 -0.002449 0.843841 16 8 0 -1.915362 0.004043 2.237235 17 8 0 -3.150010 0.002270 -0.086406 18 1 0 0.012900 2.549514 -1.682532 19 1 0 0.014906 -2.550979 -1.682717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526945 1.473220 0.000000 4 C 2.875060 2.469018 1.346705 0.000000 5 C 2.469017 2.875053 2.438167 1.458307 0.000000 6 C 1.473219 2.526942 2.832778 2.438173 1.346706 7 C 1.343590 2.486144 3.780534 4.218142 3.674810 8 C 2.486145 1.343588 2.441720 3.674805 4.218132 9 H 3.499255 2.187596 1.090233 2.129648 3.441791 10 H 3.962747 3.470733 2.134106 1.089165 2.184203 11 H 3.470733 3.962740 3.393704 2.184199 1.089166 12 H 2.187593 3.499250 3.922929 3.441790 2.129644 13 H 2.142919 2.772765 4.221636 4.920496 4.601830 14 H 2.772803 2.142940 3.453678 4.601849 4.920520 15 S 3.600507 3.600979 4.410310 5.027506 5.026953 16 O 4.353263 4.351478 4.774929 5.130926 5.132128 17 O 4.231545 4.230148 5.296247 6.093684 6.094456 18 H 3.486961 2.137647 2.703306 4.045270 4.878759 19 H 2.137641 3.486952 4.664379 4.878766 4.045277 6 7 8 9 10 6 C 0.000000 7 C 2.441727 0.000000 8 C 3.780530 2.940721 0.000000 9 H 3.922934 4.658483 2.638089 0.000000 10 H 3.393712 5.305078 4.573357 2.493102 0.000000 11 H 2.134108 4.573366 5.305068 4.305502 2.457956 12 H 1.090228 2.638099 4.658480 5.013026 4.305503 13 H 3.453667 1.081188 2.699628 4.925844 6.004377 14 H 4.221671 2.699664 1.081193 3.719262 5.562212 15 S 4.409190 3.601927 3.602384 4.865051 5.866273 16 O 4.777560 4.606065 4.602245 5.199882 5.790463 17 O 5.298057 3.840783 3.837310 5.675766 6.998671 18 H 4.664382 4.020634 1.079973 2.439374 4.766662 19 H 2.703313 1.079964 4.020625 5.614221 5.937842 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 H 5.562199 3.719267 0.000000 14 H 6.004402 4.925884 2.080822 0.000000 15 S 5.865422 4.863213 3.555060 3.554796 0.000000 16 O 5.792189 5.204107 4.780943 4.777766 1.404996 17 O 6.999763 5.678723 3.409813 3.406436 1.406241 18 H 5.937834 5.614224 3.721746 1.799518 4.164149 19 H 4.766676 2.439392 1.799526 3.721774 4.163175 16 17 18 19 16 O 0.000000 17 O 2.631286 0.000000 18 H 5.055906 4.363492 0.000000 19 H 5.061629 4.368522 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4231695 0.5736054 0.5481285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7842723503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000373 -0.000001 -0.000464 Rot= 1.000000 -0.000001 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708378660E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.57D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102064 -0.000003455 -0.000124052 2 6 0.000101554 0.000003051 -0.000123079 3 6 0.000055126 -0.000004692 -0.000058587 4 6 0.000002551 0.000002872 -0.000002621 5 6 0.000002705 -0.000002982 -0.000002906 6 6 0.000055764 0.000004606 -0.000059251 7 6 0.000148574 0.000004097 -0.000176469 8 6 0.000146241 -0.000004152 -0.000174092 9 1 0.000004747 -0.000000498 -0.000005362 10 1 -0.000004811 -0.000000671 0.000002352 11 1 -0.000004798 0.000000663 0.000002327 12 1 0.000004838 0.000000495 -0.000005446 13 1 0.000016691 -0.000000104 -0.000017477 14 1 0.000016440 0.000000090 -0.000017261 15 16 -0.000291133 -0.000013938 0.000504579 16 8 -0.000465762 0.000008355 0.000233115 17 8 0.000084514 0.000006261 0.000054755 18 1 0.000012203 -0.000000287 -0.000015111 19 1 0.000012491 0.000000291 -0.000015414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504579 RMS 0.000117919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013682586 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.19384 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922920 -0.744380 -0.988480 2 6 0 0.922392 0.743556 -0.988509 3 6 0 1.955870 1.416353 -0.182496 4 6 0 2.869014 0.729468 0.530227 5 6 0 2.869299 -0.728837 0.530550 6 6 0 1.956519 -1.416406 -0.181981 7 6 0 0.030110 -1.471055 -1.681330 8 6 0 0.028710 1.469574 -1.680920 9 1 0 1.945295 2.506472 -0.193927 10 1 0 3.631712 1.229572 1.125588 11 1 0 3.632131 -1.228371 1.126222 12 1 0 1.946408 -2.506529 -0.192957 13 1 0 -0.750459 -1.041213 -2.293635 14 1 0 -0.751920 1.039193 -2.292778 15 16 0 -2.100675 -0.002741 0.853172 16 8 0 -1.933061 0.004394 2.248173 17 8 0 -3.147723 0.002530 -0.085575 18 1 0 0.020209 2.549447 -1.691671 19 1 0 0.022390 -2.550924 -1.692064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526927 1.473223 0.000000 4 C 2.875061 2.469027 1.346706 0.000000 5 C 2.469025 2.875053 2.438161 1.458305 0.000000 6 C 1.473223 2.526923 2.832759 2.438168 1.346707 7 C 1.343581 2.486096 3.780500 4.218135 3.674819 8 C 2.486097 1.343578 2.441731 3.674813 4.218123 9 H 3.499229 2.187594 1.090231 2.129648 3.441784 10 H 3.962742 3.470739 2.134108 1.089159 2.184195 11 H 3.470739 3.962734 3.393693 2.184191 1.089160 12 H 2.187591 3.499224 3.922907 3.441783 2.129643 13 H 2.142834 2.772577 4.221463 4.920375 4.601766 14 H 2.772618 2.142857 3.453644 4.601787 4.920400 15 S 3.617159 3.617690 4.420632 5.033710 5.033085 16 O 4.381006 4.379051 4.798496 5.151408 5.152720 17 O 4.235947 4.234412 5.296692 6.091697 6.092542 18 H 3.486927 2.137665 2.703385 4.045348 4.878804 19 H 2.137659 3.486917 4.664378 4.878813 4.045356 6 7 8 9 10 6 C 0.000000 7 C 2.441738 0.000000 8 C 3.780496 2.940630 0.000000 9 H 3.922913 4.658436 2.638106 0.000000 10 H 3.393701 5.305065 4.573369 2.493109 0.000000 11 H 2.134110 4.573379 5.305053 4.305492 2.457943 12 H 1.090225 2.638116 4.658433 5.013002 4.305492 13 H 3.453633 1.081189 2.699366 4.925641 6.004246 14 H 4.221501 2.699405 1.081194 3.719281 5.562166 15 S 4.419368 3.622139 3.622653 4.874673 5.869673 16 O 4.801370 4.633787 4.629587 5.221676 5.807578 17 O 5.298675 3.849222 3.845396 5.676293 6.995233 18 H 4.664381 4.020528 1.079960 2.439476 4.766757 19 H 2.703393 1.079950 4.020519 5.614200 5.937888 11 12 13 14 15 11 H 0.000000 12 H 2.493107 0.000000 13 H 5.562152 3.719286 0.000000 14 H 6.004273 4.925684 2.080407 0.000000 15 S 5.868713 4.872600 3.578254 3.577956 0.000000 16 O 5.809462 5.226293 4.808312 4.804804 1.405053 17 O 6.996427 5.679532 3.422251 3.418521 1.406266 18 H 5.937879 5.614203 3.721442 1.799550 4.181870 19 H 4.766771 2.439495 1.799558 3.721472 4.180774 16 17 18 19 16 O 0.000000 17 O 2.630929 0.000000 18 H 5.080840 4.370598 0.000000 19 H 5.087131 4.376134 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173020 0.5715767 0.5454020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5396602912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000372 -0.000001 -0.000459 Rot= 1.000000 -0.000001 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205651157E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.60D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095076 -0.000003258 -0.000114821 2 6 0.000094533 0.000002827 -0.000113769 3 6 0.000052462 -0.000004374 -0.000055624 4 6 0.000004607 0.000002669 -0.000005342 5 6 0.000004769 -0.000002791 -0.000005653 6 6 0.000053145 0.000004286 -0.000056338 7 6 0.000137489 0.000003782 -0.000162057 8 6 0.000134992 -0.000003813 -0.000159528 9 1 0.000004509 -0.000000464 -0.000005072 10 1 -0.000004208 -0.000000624 0.000001820 11 1 -0.000004194 0.000000613 0.000001794 12 1 0.000004607 0.000000463 -0.000005162 13 1 0.000015414 -0.000000115 -0.000015986 14 1 0.000015144 0.000000099 -0.000015758 15 16 -0.000275771 -0.000014719 0.000476888 16 8 -0.000446203 0.000008842 0.000211557 17 8 0.000090812 0.000006569 0.000051040 18 1 0.000011253 -0.000000263 -0.000013832 19 1 0.000011562 0.000000271 -0.000014157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476888 RMS 0.000111234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015202348 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.43818 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928120 -0.744372 -0.994678 2 6 0 0.927547 0.743537 -0.994655 3 6 0 1.958661 1.416339 -0.185619 4 6 0 2.869538 0.729465 0.530012 5 6 0 2.869837 -0.728838 0.530320 6 6 0 1.959349 -1.416400 -0.185147 7 6 0 0.037408 -1.471019 -1.690237 8 6 0 0.035876 1.469524 -1.689669 9 1 0 1.948254 2.506457 -0.197267 10 1 0 3.630425 1.229565 1.127678 11 1 0 3.630858 -1.228364 1.128297 12 1 0 1.949429 -2.506521 -0.196366 13 1 0 -0.741596 -1.041021 -2.304426 14 1 0 -0.743211 1.038988 -2.303386 15 16 0 -2.105906 -0.003070 0.862523 16 8 0 -1.951097 0.004790 2.259055 17 8 0 -3.145102 0.002821 -0.084942 18 1 0 0.027375 2.549382 -1.700562 19 1 0 0.029755 -2.550872 -1.701192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526909 1.473227 0.000000 4 C 2.875062 2.469035 1.346707 0.000000 5 C 2.469034 2.875053 2.438155 1.458303 0.000000 6 C 1.473227 2.526905 2.832740 2.438162 1.346708 7 C 1.343572 2.486049 3.780467 4.218127 3.674828 8 C 2.486051 1.343570 2.441741 3.674821 4.218114 9 H 3.499204 2.187591 1.090229 2.129647 3.441777 10 H 3.962736 3.470745 2.134110 1.089153 2.184187 11 H 3.470745 3.962728 3.393682 2.184182 1.089154 12 H 2.187589 3.499198 3.922885 3.441777 2.129642 13 H 2.142752 2.772397 4.221297 4.920258 4.601705 14 H 2.772442 2.142778 3.453613 4.601728 4.920286 15 S 3.633736 3.634333 4.431030 5.040061 5.039357 16 O 4.408845 4.406696 4.822355 5.172356 5.173793 17 O 4.239935 4.238244 5.296845 6.089506 6.090432 18 H 3.486894 2.137684 2.703462 4.045423 4.878848 19 H 2.137677 3.486884 4.664376 4.878857 4.045432 6 7 8 9 10 6 C 0.000000 7 C 2.441749 0.000000 8 C 3.780462 2.940544 0.000000 9 H 3.922891 4.658391 2.638121 0.000000 10 H 3.393691 5.305052 4.573380 2.493117 0.000000 11 H 2.134113 4.573391 5.305039 4.305481 2.457930 12 H 1.090223 2.638132 4.658387 5.012977 4.305482 13 H 3.453600 1.081190 2.699115 4.925445 6.004120 14 H 4.221338 2.699157 1.081196 3.719299 5.562122 15 S 4.429606 3.642150 3.642725 4.884372 5.873261 16 O 4.825504 4.661446 4.656815 5.243738 5.825244 17 O 5.299023 3.857142 3.852919 5.676538 6.991646 18 H 4.664380 4.020427 1.079947 2.439573 4.766847 19 H 2.703470 1.079936 4.020417 5.614179 5.937932 11 12 13 14 15 11 H 0.000000 12 H 2.493114 0.000000 13 H 5.562107 3.719304 0.000000 14 H 6.004150 4.925492 2.080010 0.000000 15 S 5.872176 4.882034 3.601146 3.600806 0.000000 16 O 5.827307 5.248798 4.835491 4.831606 1.405108 17 O 6.992954 5.680093 3.434029 3.429900 1.406291 18 H 5.937921 5.614183 3.721151 1.799580 4.199441 19 H 4.766863 2.439594 1.799590 3.721184 4.198212 16 17 18 19 16 O 0.000000 17 O 2.630585 0.000000 18 H 5.105670 4.377193 0.000000 19 H 5.112607 4.383301 5.100255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116675 0.5695271 0.5426982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2988138829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000370 -0.000001 -0.000453 Rot= 1.000000 -0.000001 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672151688E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.75D-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 0.000088226 -0.000003039 -0.000105777 2 6 0.000087648 0.000002588 -0.000104651 3 6 0.000049854 -0.000004034 -0.000052699 4 6 0.000006698 0.000002442 -0.000007903 5 6 0.000006873 -0.000002580 -0.000008243 6 6 0.000050588 0.000003944 -0.000053466 7 6 0.000126580 0.000003452 -0.000148012 8 6 0.000123899 -0.000003468 -0.000145311 9 1 0.000004275 -0.000000430 -0.000004784 10 1 -0.000003598 -0.000000573 0.000001322 11 1 -0.000003583 0.000000561 0.000001292 12 1 0.000004380 0.000000428 -0.000004881 13 1 0.000014143 -0.000000119 -0.000014541 14 1 0.000013854 0.000000106 -0.000014295 15 16 -0.000261011 -0.000015549 0.000449592 16 8 -0.000426734 0.000009367 0.000190032 17 8 0.000096936 0.000006895 0.000047845 18 1 0.000010320 -0.000000239 -0.000012588 19 1 0.000010652 0.000000248 -0.000012934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449592 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016999657 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.68252 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933265 -0.744365 -1.000765 2 6 0 0.932643 0.743518 -1.000683 3 6 0 1.961498 1.416326 -0.188775 4 6 0 2.870207 0.729462 0.529619 5 6 0 2.870521 -0.728840 0.529910 6 6 0 1.962230 -1.416395 -0.188352 7 6 0 0.044569 -1.470986 -1.698910 8 6 0 0.042885 1.469476 -1.698159 9 1 0 1.951252 2.506440 -0.200632 10 1 0 3.629364 1.229558 1.129473 11 1 0 3.629814 -1.228359 1.130075 12 1 0 1.952500 -2.506512 -0.199809 13 1 0 -0.732942 -1.040838 -2.314885 14 1 0 -0.734733 1.038791 -2.313636 15 16 0 -2.111126 -0.003443 0.871889 16 8 0 -1.969489 0.005241 2.269869 17 8 0 -3.142122 0.003148 -0.084525 18 1 0 0.034378 2.549320 -1.709180 19 1 0 0.036986 -2.550824 -1.710081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526890 1.473231 0.000000 4 C 2.875063 2.469044 1.346709 0.000000 5 C 2.469042 2.875052 2.438148 1.458301 0.000000 6 C 1.473230 2.526886 2.832721 2.438156 1.346710 7 C 1.343564 2.486005 3.780435 4.218120 3.674837 8 C 2.486006 1.343561 2.441750 3.674829 4.218105 9 H 3.499178 2.187589 1.090227 2.129647 3.441771 10 H 3.962730 3.470750 2.134112 1.089146 2.184179 11 H 3.470750 3.962721 3.393670 2.184173 1.089147 12 H 2.187586 3.499171 3.922863 3.441770 2.129642 13 H 2.142674 2.772224 4.221138 4.920147 4.601647 14 H 2.772272 2.142703 3.453582 4.601671 4.920176 15 S 3.650222 3.650891 4.441511 5.046580 5.045786 16 O 4.436771 4.434403 4.846519 5.193806 5.195386 17 O 4.243472 4.241604 5.296685 6.087101 6.088121 18 H 3.486863 2.137702 2.703535 4.045495 4.878890 19 H 2.137695 3.486851 4.664375 4.878900 4.045505 6 7 8 9 10 6 C 0.000000 7 C 2.441759 0.000000 8 C 3.780430 2.940462 0.000000 9 H 3.922870 4.658347 2.638134 0.000000 10 H 3.393680 5.305038 4.573390 2.493124 0.000000 11 H 2.134115 4.573402 5.305024 4.305470 2.457916 12 H 1.090221 2.638146 4.658343 5.012953 4.305471 13 H 3.453569 1.081193 2.698876 4.925256 6.003999 14 H 4.221182 2.698922 1.081199 3.719315 5.562080 15 S 4.439907 3.661927 3.662567 4.894153 5.877062 16 O 4.849981 4.689017 4.683895 5.266079 5.843510 17 O 5.299084 3.864494 3.859819 5.676479 6.987910 18 H 4.664378 4.020332 1.079934 2.439665 4.766932 19 H 2.703544 1.079922 4.020321 5.614158 5.937973 11 12 13 14 15 11 H 0.000000 12 H 2.493121 0.000000 13 H 5.562064 3.719321 0.000000 14 H 6.004031 4.925308 2.079629 0.000000 15 S 5.875838 4.891518 3.623688 3.623297 0.000000 16 O 5.845776 5.271642 4.862438 4.858124 1.405163 17 O 6.989348 5.680392 3.445078 3.440496 1.406316 18 H 5.937961 5.614163 3.720872 1.799611 4.216836 19 H 4.766950 2.439688 1.799621 3.720908 4.215460 16 17 18 19 16 O 0.000000 17 O 2.630255 0.000000 18 H 5.130365 4.383223 0.000000 19 H 5.138036 4.389981 5.100144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4062775 0.5674563 0.5400184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0619709319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000369 -0.000001 -0.000447 Rot= 1.000000 -0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108654537E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.67D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081531 -0.000002806 -0.000096955 2 6 0.000080915 0.000002331 -0.000095741 3 6 0.000047318 -0.000003675 -0.000049812 4 6 0.000008815 0.000002207 -0.000010306 5 6 0.000009002 -0.000002361 -0.000010674 6 6 0.000048112 0.000003581 -0.000050640 7 6 0.000115896 0.000003115 -0.000134379 8 6 0.000113013 -0.000003112 -0.000131488 9 1 0.000004051 -0.000000392 -0.000004503 10 1 -0.000002981 -0.000000520 0.000000855 11 1 -0.000002966 0.000000506 0.000000824 12 1 0.000004164 0.000000390 -0.000004607 13 1 0.000012884 -0.000000119 -0.000013144 14 1 0.000012575 0.000000107 -0.000012884 15 16 -0.000246933 -0.000016431 0.000422773 16 8 -0.000407417 0.000009932 0.000168568 17 8 0.000102854 0.000007238 0.000045236 18 1 0.000009404 -0.000000215 -0.000011376 19 1 0.000009762 0.000000224 -0.000011747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422773 RMS 0.000098385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019133523 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.92686 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938350 -0.744359 -1.006728 2 6 0 0.937669 0.743498 -1.006577 3 6 0 1.964387 1.416311 -0.191965 4 6 0 2.871040 0.729458 0.529033 5 6 0 2.871373 -0.728841 0.529304 6 6 0 1.965169 -1.416390 -0.191600 7 6 0 0.051575 -1.470956 -1.707321 8 6 0 0.049716 1.469429 -1.706361 9 1 0 1.954295 2.506424 -0.204021 10 1 0 3.628559 1.229550 1.130945 11 1 0 3.629029 -1.228353 1.131527 12 1 0 1.955625 -2.506504 -0.203290 13 1 0 -0.724527 -1.040663 -2.324975 14 1 0 -0.726522 1.038601 -2.323486 15 16 0 -2.116334 -0.003866 0.881264 16 8 0 -1.988260 0.005755 2.280599 17 8 0 -3.138756 0.003518 -0.084339 18 1 0 0.041194 2.549260 -1.717493 19 1 0 0.044064 -2.550778 -1.718706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526872 1.473234 0.000000 4 C 2.875063 2.469052 1.346710 0.000000 5 C 2.469051 2.875052 2.438141 1.458299 0.000000 6 C 1.473234 2.526868 2.832702 2.438151 1.346711 7 C 1.343556 2.485962 3.780405 4.218113 3.674845 8 C 2.485964 1.343553 2.441758 3.674836 4.218097 9 H 3.499153 2.187586 1.090226 2.129647 3.441763 10 H 3.962725 3.470754 2.134114 1.089140 2.184170 11 H 3.470755 3.962714 3.393658 2.184163 1.089141 12 H 2.187583 3.499145 3.922841 3.441762 2.129641 13 H 2.142600 2.772057 4.220985 4.920040 4.601591 14 H 2.772110 2.142631 3.453554 4.601618 4.920072 15 S 3.666597 3.667347 4.452079 5.053289 5.052394 16 O 4.464777 4.462158 4.871002 5.215796 5.217537 17 O 4.246518 4.244448 5.296191 6.084478 6.085603 18 H 3.486833 2.137720 2.703605 4.045564 4.878930 19 H 2.137712 3.486820 4.664373 4.878942 4.045575 6 7 8 9 10 6 C 0.000000 7 C 2.441768 0.000000 8 C 3.780399 2.940386 0.000000 9 H 3.922849 4.658304 2.638144 0.000000 10 H 3.393669 5.305026 4.573398 2.493131 0.000000 11 H 2.134117 4.573411 5.305009 4.305459 2.457903 12 H 1.090218 2.638158 4.658300 5.012928 4.305460 13 H 3.453539 1.081196 2.698647 4.925075 6.003883 14 H 4.221033 2.698698 1.081203 3.719330 5.562040 15 S 4.450273 3.681433 3.682142 4.904021 5.881110 16 O 4.874819 4.716472 4.710789 5.288707 5.862426 17 O 5.298839 3.871222 3.866032 5.676093 6.984027 18 H 4.664377 4.020242 1.079922 2.439752 4.767014 19 H 2.703615 1.079909 4.020230 5.614138 5.938013 11 12 13 14 15 11 H 0.000000 12 H 2.493128 0.000000 13 H 5.562022 3.719336 0.000000 14 H 6.003917 4.925131 2.079265 0.000000 15 S 5.879727 4.901051 3.645825 3.645372 0.000000 16 O 5.864923 5.294845 4.889102 4.884296 1.405216 17 O 6.985611 5.680412 3.455324 3.450225 1.406340 18 H 5.938000 5.614144 3.720606 1.799640 4.234019 19 H 4.767034 2.439777 1.799651 3.720646 4.232485 16 17 18 19 16 O 0.000000 17 O 2.629939 0.000000 18 H 5.154885 4.388630 0.000000 19 H 5.163395 4.396127 5.100039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011457 0.5653639 0.5373641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8294040836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000366 -0.000001 -0.000439 Rot= 1.000000 -0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516050831E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.10D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.71D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075029 -0.000002558 -0.000088385 2 6 0.000074372 0.000002048 -0.000087078 3 6 0.000044868 -0.000003294 -0.000046982 4 6 0.000010956 0.000001956 -0.000012541 5 6 0.000011155 -0.000002126 -0.000012943 6 6 0.000045727 0.000003196 -0.000047878 7 6 0.000105473 0.000002768 -0.000121195 8 6 0.000102369 -0.000002746 -0.000118097 9 1 0.000003834 -0.000000352 -0.000004226 10 1 -0.000002363 -0.000000463 0.000000425 11 1 -0.000002346 0.000000447 0.000000391 12 1 0.000003955 0.000000351 -0.000004338 13 1 0.000011646 -0.000000115 -0.000011804 14 1 0.000011310 0.000000103 -0.000011522 15 16 -0.000233633 -0.000017382 0.000396515 16 8 -0.000388305 0.000010551 0.000147187 17 8 0.000108550 0.000007604 0.000043272 18 1 0.000008511 -0.000000188 -0.000010202 19 1 0.000008895 0.000000201 -0.000010601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396515 RMS 0.000092280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021670843 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 14.17120 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943365 -0.744354 -1.012549 2 6 0 0.942617 0.743477 -1.012319 3 6 0 1.967334 1.416296 -0.195190 4 6 0 2.872061 0.729453 0.528236 5 6 0 2.872414 -0.728844 0.528484 6 6 0 1.968175 -1.416386 -0.194891 7 6 0 0.058404 -1.470929 -1.715440 8 6 0 0.056342 1.469384 -1.714239 9 1 0 1.957389 2.506406 -0.207435 10 1 0 3.628047 1.229541 1.132064 11 1 0 3.628539 -1.228348 1.132622 12 1 0 1.958815 -2.506497 -0.206809 13 1 0 -0.716386 -1.040497 -2.334651 14 1 0 -0.718615 1.038419 -2.332884 15 16 0 -2.121529 -0.004350 0.890640 16 8 0 -2.007430 0.006344 2.291228 17 8 0 -3.134978 0.003937 -0.084404 18 1 0 0.047796 2.549202 -1.725464 19 1 0 0.050970 -2.550737 -1.727039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526855 1.473237 0.000000 4 C 2.875064 2.469061 1.346711 0.000000 5 C 2.469059 2.875051 2.438134 1.458297 0.000000 6 C 1.473237 2.526849 2.832682 2.438145 1.346713 7 C 1.343549 2.485922 3.780376 4.218107 3.674852 8 C 2.485923 1.343546 2.441764 3.674842 4.218088 9 H 3.499127 2.187583 1.090224 2.129648 3.441756 10 H 3.962719 3.470759 2.134115 1.089133 2.184161 11 H 3.470760 3.962707 3.393646 2.184154 1.089134 12 H 2.187579 3.499119 3.922819 3.441755 2.129641 13 H 2.142528 2.771897 4.220838 4.919938 4.601538 14 H 2.771956 2.142562 3.453526 4.601567 4.919973 15 S 3.682840 3.683679 4.462742 5.060212 5.059202 16 O 4.492847 4.489940 4.895813 5.238364 5.240291 17 O 4.249032 4.246731 5.295339 6.081630 6.082875 18 H 3.486804 2.137738 2.703671 4.045630 4.878969 19 H 2.137729 3.486790 4.664371 4.878982 4.045643 6 7 8 9 10 6 C 0.000000 7 C 2.441776 0.000000 8 C 3.780369 2.940315 0.000000 9 H 3.922827 4.658264 2.638153 0.000000 10 H 3.393658 5.305013 4.573405 2.493138 0.000000 11 H 2.134118 4.573420 5.304995 4.305448 2.457889 12 H 1.090216 2.638168 4.658259 5.012903 4.305449 13 H 3.453510 1.081200 2.698430 4.924900 6.003772 14 H 4.220891 2.698485 1.081208 3.719343 5.562001 15 S 4.460707 3.700624 3.701407 4.913984 5.885439 16 O 4.900039 4.743775 4.737447 5.311630 5.882047 17 O 5.298273 3.877267 3.871488 5.675358 6.980000 18 H 4.664376 4.020158 1.079910 2.439834 4.767092 19 H 2.703683 1.079895 4.020145 5.614118 5.938050 11 12 13 14 15 11 H 0.000000 12 H 2.493134 0.000000 13 H 5.561982 3.719350 0.000000 14 H 6.003808 4.924962 2.078918 0.000000 15 S 5.883877 4.910636 3.667496 3.666966 0.000000 16 O 5.884809 5.318426 4.915427 4.910054 1.405268 17 O 6.981751 5.680140 3.464685 3.458992 1.406364 18 H 5.938036 5.614125 3.720352 1.799670 4.250953 19 H 4.767114 2.439862 1.799681 3.720396 4.249245 16 17 18 19 16 O 0.000000 17 O 2.629638 0.000000 18 H 5.179179 4.393348 0.000000 19 H 5.188655 4.401690 5.099940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3962878 0.5632495 0.5347371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6014281859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\indeneirc_cyy113.chk" B after Tr= 0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000002 0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895343764E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.13D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.75D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068753 -0.000002290 -0.000080095 2 6 0.000068038 0.000001751 -0.000078677 3 6 0.000042513 -0.000002896 -0.000044219 4 6 0.000013110 0.000001690 -0.000014612 5 6 0.000013327 -0.000001879 -0.000015047 6 6 0.000043442 0.000002791 -0.000045190 7 6 0.000095348 0.000002411 -0.000108500 8 6 0.000092005 -0.000002377 -0.000105160 9 1 0.000003625 -0.000000311 -0.000003955 10 1 -0.000001743 -0.000000404 0.000000031 11 1 -0.000001725 0.000000386 -0.000000006 12 1 0.000003757 0.000000310 -0.000004076 13 1 0.000010426 -0.000000106 -0.000010516 14 1 0.000010066 0.000000095 -0.000010215 15 16 -0.000221176 -0.000018414 0.000370882 16 8 -0.000369460 0.000011227 0.000125916 17 8 0.000113996 0.000008002 0.000042010 18 1 0.000007642 -0.000000162 -0.000009070 19 1 0.000008058 0.000000177 -0.000009500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370882 RMS 0.000086428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024688194 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.41553 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41553 2 -0.01735 -14.17120 3 -0.01731 -13.92686 4 -0.01727 -13.68252 5 -0.01722 -13.43818 6 -0.01717 -13.19384 7 -0.01712 -12.94949 8 -0.01706 -12.70515 9 -0.01700 -12.46080 10 -0.01694 -12.21645 11 -0.01688 -11.97211 12 -0.01681 -11.72776 13 -0.01673 -11.48341 14 -0.01666 -11.23906 15 -0.01658 -10.99471 16 -0.01650 -10.75036 17 -0.01641 -10.50601 18 -0.01632 -10.26166 19 -0.01623 -10.01731 20 -0.01614 -9.77296 21 -0.01604 -9.52861 22 -0.01593 -9.28427 23 -0.01583 -9.03992 24 -0.01572 -8.79557 25 -0.01560 -8.55122 26 -0.01549 -8.30687 27 -0.01536 -8.06252 28 -0.01523 -7.81817 29 -0.01510 -7.57382 30 -0.01495 -7.32948 31 -0.01480 -7.08513 32 -0.01464 -6.84078 33 -0.01447 -6.59644 34 -0.01429 -6.35209 35 -0.01409 -6.10774 36 -0.01388 -5.86339 37 -0.01366 -5.61904 38 -0.01341 -5.37470 39 -0.01315 -5.13036 40 -0.01286 -4.88602 41 -0.01255 -4.64169 42 -0.01221 -4.39737 43 -0.01184 -4.15306 44 -0.01143 -3.90876 45 -0.01098 -3.66447 46 -0.01049 -3.42018 47 -0.00995 -3.17589 48 -0.00935 -2.93161 49 -0.00869 -2.68732 50 -0.00797 -2.44303 51 -0.00719 -2.19874 52 -0.00634 -1.95443 53 -0.00543 -1.71013 54 -0.00448 -1.46581 55 -0.00351 -1.22149 56 -0.00254 -0.97718 57 -0.00162 -0.73286 58 -0.00082 -0.48856 59 -0.00023 -0.24429 60 0.00000 0.00000 61 -0.00030 0.24430 62 -0.00137 0.48856 63 -0.00340 0.73287 64 -0.00647 0.97719 65 -0.01052 1.22151 66 -0.01536 1.46583 67 -0.02077 1.71015 68 -0.02655 1.95447 69 -0.03252 2.19878 70 -0.03854 2.44310 71 -0.04448 2.68742 72 -0.05024 2.93174 73 -0.05572 3.17605 74 -0.06083 3.42035 75 -0.06549 3.66464 76 -0.06964 3.90889 77 -0.07325 4.15307 78 -0.07630 4.39713 79 -0.07884 4.64104 80 -0.08093 4.88486 81 -0.08267 5.12874 82 -0.08414 5.37276 83 -0.08539 5.61686 84 -0.08647 5.86094 85 -0.08740 6.10497 86 -0.08821 6.34896 87 -0.08894 6.59297 88 -0.08962 6.83707 89 -0.09025 7.08125 90 -0.09086 7.32551 91 -0.09144 7.56980 92 -0.09201 7.81413 93 -0.09256 8.05846 94 -0.09310 8.30280 95 -0.09362 8.54714 96 -0.09412 8.79149 97 -0.09461 9.03584 98 -0.09509 9.28019 99 -0.09556 9.52453 100 -0.09601 9.76888 101 -0.09644 10.01323 102 -0.09687 10.25758 103 -0.09728 10.50193 104 -0.09768 10.74628 105 -0.09807 10.99062 106 -0.09844 11.23497 107 -0.09881 11.47932 108 -0.09916 11.72367 109 -0.09950 11.96802 110 -0.09982 12.21237 111 -0.10014 12.45672 112 -0.10045 12.70107 113 -0.10074 12.94541 114 -0.10103 13.18976 115 -0.10130 13.43411 116 -0.10157 13.67846 117 -0.10182 13.92281 118 -0.10206 14.16716 119 -0.10230 14.41151 120 -0.10252 14.65586 121 -0.10274 14.90021 122 -0.10295 15.14456 123 -0.10314 15.38890 124 -0.10333 15.63325 125 -0.10351 15.87760 126 -0.10368 16.12195 127 -0.10385 16.36630 128 -0.10400 16.61065 129 -0.10415 16.85499 130 -0.10429 17.09934 131 -0.10442 17.34369 132 -0.10455 17.58804 133 -0.10467 17.83239 134 -0.10478 18.07674 135 -0.10488 18.32109 136 -0.10498 18.56544 137 -0.10507 18.80979 138 -0.10515 19.05414 139 -0.10523 19.29849 140 -0.10529 19.54284 141 -0.10536 19.78719 142 -0.10541 20.03154 143 -0.10546 20.27589 144 -0.10551 20.52024 145 -0.10555 20.76459 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943365 -0.744354 -1.012549 2 6 0 0.942617 0.743477 -1.012319 3 6 0 1.967334 1.416296 -0.195190 4 6 0 2.872061 0.729453 0.528236 5 6 0 2.872414 -0.728844 0.528484 6 6 0 1.968175 -1.416386 -0.194891 7 6 0 0.058404 -1.470929 -1.715440 8 6 0 0.056342 1.469384 -1.714239 9 1 0 1.957389 2.506406 -0.207435 10 1 0 3.628047 1.229541 1.132064 11 1 0 3.628539 -1.228348 1.132622 12 1 0 1.958815 -2.506497 -0.206809 13 1 0 -0.716386 -1.040497 -2.334651 14 1 0 -0.718615 1.038419 -2.332884 15 16 0 -2.121529 -0.004350 0.890640 16 8 0 -2.007430 0.006344 2.291228 17 8 0 -3.134978 0.003937 -0.084404 18 1 0 0.047796 2.549202 -1.725464 19 1 0 0.050970 -2.550737 -1.727039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526855 1.473237 0.000000 4 C 2.875064 2.469061 1.346711 0.000000 5 C 2.469059 2.875051 2.438134 1.458297 0.000000 6 C 1.473237 2.526849 2.832682 2.438145 1.346713 7 C 1.343549 2.485922 3.780376 4.218107 3.674852 8 C 2.485923 1.343546 2.441764 3.674842 4.218088 9 H 3.499127 2.187583 1.090224 2.129648 3.441756 10 H 3.962719 3.470759 2.134115 1.089133 2.184161 11 H 3.470760 3.962707 3.393646 2.184154 1.089134 12 H 2.187579 3.499119 3.922819 3.441755 2.129641 13 H 2.142528 2.771897 4.220838 4.919938 4.601538 14 H 2.771956 2.142562 3.453526 4.601567 4.919973 15 S 3.682840 3.683679 4.462742 5.060212 5.059202 16 O 4.492847 4.489940 4.895813 5.238364 5.240291 17 O 4.249032 4.246731 5.295339 6.081630 6.082875 18 H 3.486804 2.137738 2.703671 4.045630 4.878969 19 H 2.137729 3.486790 4.664371 4.878982 4.045643 6 7 8 9 10 6 C 0.000000 7 C 2.441776 0.000000 8 C 3.780369 2.940315 0.000000 9 H 3.922827 4.658264 2.638153 0.000000 10 H 3.393658 5.305013 4.573405 2.493138 0.000000 11 H 2.134118 4.573420 5.304995 4.305448 2.457889 12 H 1.090216 2.638168 4.658259 5.012903 4.305449 13 H 3.453510 1.081200 2.698430 4.924900 6.003772 14 H 4.220891 2.698485 1.081208 3.719343 5.562001 15 S 4.460707 3.700624 3.701407 4.913984 5.885439 16 O 4.900039 4.743775 4.737447 5.311630 5.882047 17 O 5.298273 3.877267 3.871488 5.675358 6.980000 18 H 4.664376 4.020158 1.079910 2.439834 4.767092 19 H 2.703683 1.079895 4.020145 5.614118 5.938050 11 12 13 14 15 11 H 0.000000 12 H 2.493134 0.000000 13 H 5.561982 3.719350 0.000000 14 H 6.003808 4.924962 2.078918 0.000000 15 S 5.883877 4.910636 3.667496 3.666966 0.000000 16 O 5.884809 5.318426 4.915427 4.910054 1.405268 17 O 6.981751 5.680140 3.464685 3.458992 1.406364 18 H 5.938036 5.614125 3.720352 1.799670 4.250953 19 H 4.767114 2.439862 1.799681 3.720396 4.249245 16 17 18 19 16 O 0.000000 17 O 2.629638 0.000000 18 H 5.179179 4.393348 0.000000 19 H 5.188655 4.401690 5.099940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3962878 0.5632495 0.5347371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133127 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174456 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369193 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.368962 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851656 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847577 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836020 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835997 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567731 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576385 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841549 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841593 Mulliken charges: 1 1 C 0.053781 2 C 0.053508 3 C -0.174203 4 C -0.133127 5 C -0.132932 6 C -0.174456 7 C -0.369193 8 C -0.368962 9 H 0.152446 10 H 0.148373 11 H 0.148344 12 H 0.152423 13 H 0.163980 14 H 0.164003 15 S 1.143274 16 O -0.567731 17 O -0.576385 18 H 0.158451 19 H 0.158407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053781 2 C 0.053508 3 C -0.021758 4 C 0.015245 5 C 0.015412 6 C -0.022033 7 C -0.046807 8 C -0.046508 15 S 1.143274 16 O -0.567731 17 O -0.576385 APT charges: 1 1 C 0.053781 2 C 0.053508 3 C -0.174203 4 C -0.133127 5 C -0.132932 6 C -0.174456 7 C -0.369193 8 C -0.368962 9 H 0.152446 10 H 0.148373 11 H 0.148344 12 H 0.152423 13 H 0.163980 14 H 0.164003 15 S 1.143274 16 O -0.567731 17 O -0.576385 18 H 0.158451 19 H 0.158407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053781 2 C 0.053508 3 C -0.021758 4 C 0.015245 5 C 0.015412 6 C -0.022033 7 C -0.046807 8 C -0.046508 15 S 1.143274 16 O -0.567731 17 O -0.576385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4957 Y= -0.0410 Z= -0.6508 Tot= 2.5794 N-N= 3.206014281859D+02 E-N=-5.697956048195D+02 KE=-3.403485438680D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.169 -0.054 70.632 51.875 0.090 77.909 This type of calculation cannot be archived. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 20 minutes 2.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:06:58 2017.