Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5444. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_ IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71875 -1.13964 -0.45113 C -1.56559 -1.5553 0.12457 C -0.58463 -0.6064 0.64628 C -0.88551 0.81551 0.51382 C -2.13062 1.19735 -0.14329 C -3.01068 0.27154 -0.59288 H 0.88956 -2.09559 1.12535 H -3.45783 -1.84902 -0.82395 H -1.33695 -2.61444 0.23604 C 0.63155 -1.04438 1.10561 C 0.04266 1.76582 0.85103 H -2.32811 2.26485 -0.24787 H -3.94766 0.55287 -1.06822 H 0.86738 1.59279 1.53279 O 1.4595 1.18645 -0.55431 O 3.2551 -0.65111 -0.16715 S 1.98413 -0.16861 -0.60378 H -0.06706 2.80536 0.56489 H 1.24722 -0.46889 1.78909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718753 -1.139635 -0.451132 2 6 0 -1.565589 -1.555298 0.124566 3 6 0 -0.584634 -0.606397 0.646280 4 6 0 -0.885514 0.815507 0.513819 5 6 0 -2.130622 1.197352 -0.143285 6 6 0 -3.010680 0.271539 -0.592878 7 1 0 0.889559 -2.095591 1.125350 8 1 0 -3.457832 -1.849015 -0.823952 9 1 0 -1.336951 -2.614438 0.236036 10 6 0 0.631554 -1.044375 1.105605 11 6 0 0.042663 1.765820 0.851030 12 1 0 -2.328108 2.264852 -0.247866 13 1 0 -3.947658 0.552871 -1.068221 14 1 0 0.867375 1.592790 1.532789 15 8 0 1.459495 1.186446 -0.554307 16 8 0 3.255104 -0.651107 -0.167149 17 16 0 1.984132 -0.168609 -0.603781 18 1 0 -0.067059 2.805364 0.564890 19 1 0 1.247222 -0.468888 1.789086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458276 1.461120 0.000000 4 C 2.848592 2.496945 1.459413 0.000000 5 C 2.429439 2.822780 2.503398 1.458727 0.000000 6 C 1.448007 2.437283 2.862164 2.457033 1.354166 7 H 4.052044 2.705778 2.149524 3.464007 4.644825 8 H 1.090162 2.136946 3.458460 3.937782 3.391924 9 H 2.134624 1.089256 2.183234 3.470660 3.911974 10 C 3.695546 2.459861 1.371830 2.472017 3.770236 11 C 4.214583 3.760858 2.462283 1.370518 2.456621 12 H 3.432849 3.913271 3.476100 2.182165 1.090639 13 H 2.180730 3.397259 3.948841 3.456668 2.138336 14 H 4.925688 4.220529 2.780405 2.171425 3.457395 15 O 4.783205 4.138739 2.972231 2.603374 3.613585 16 O 6.000523 4.913424 3.925207 4.445154 5.694156 17 S 4.804510 3.879937 2.890133 3.233014 4.359943 18 H 4.860741 4.631938 3.451756 2.152210 2.710260 19 H 4.604067 3.444244 2.163472 2.797238 4.233231 6 7 8 9 10 6 C 0.000000 7 H 4.875190 0.000000 8 H 2.179470 4.770785 0.000000 9 H 3.437634 2.453045 2.491502 0.000000 10 C 4.228752 1.082595 4.592789 2.663881 0.000000 11 C 3.693325 3.962698 5.303401 4.633380 2.882498 12 H 2.135002 5.590399 4.304887 5.002402 4.641386 13 H 1.087670 5.935046 2.463464 4.306823 5.314687 14 H 4.615569 3.710883 6.008965 4.923554 2.681928 15 O 4.563004 3.730662 5.785053 4.784503 2.901268 16 O 6.347643 3.058250 6.850539 5.010409 2.942376 17 S 5.014179 2.810915 5.699755 4.209152 2.349135 18 H 4.052851 5.024798 5.923636 5.576291 3.949800 19 H 4.934746 1.792939 5.556100 3.700446 1.085071 11 12 13 14 15 11 C 0.000000 12 H 2.660293 0.000000 13 H 4.591016 2.495356 0.000000 14 H 1.083921 3.719343 5.570568 0.000000 15 O 2.077994 3.950038 5.468348 2.207191 0.000000 16 O 4.147047 6.299332 7.358075 3.691356 2.598212 17 S 3.102868 4.964254 5.993527 2.985733 1.453914 18 H 1.083774 2.462736 4.774916 1.811168 2.490756 19 H 2.706443 4.940192 6.016226 2.111987 2.876922 16 17 18 19 16 O 0.000000 17 S 1.427873 0.000000 18 H 4.849726 3.797064 0.000000 19 H 2.809208 2.521709 3.734530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113310 0.6907885 0.5918903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3101644612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777760481E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.48D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56138 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44365 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34388 -0.31285 Alpha virt. eigenvalues -- -0.03884 -0.01311 0.02283 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18551 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069828 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221100 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823311 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856668 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852382 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638829 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633191 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801832 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821408 Mulliken charges: 1 1 C -0.055122 2 C -0.259773 3 C 0.204474 4 C -0.142397 5 C -0.069828 6 C -0.221100 7 H 0.176689 8 H 0.141277 9 H 0.160585 10 C -0.543398 11 C -0.089348 12 H 0.143332 13 H 0.154486 14 H 0.147618 15 O -0.638829 16 O -0.633191 17 S 1.198168 18 H 0.147763 19 H 0.178592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086155 2 C -0.099188 3 C 0.204474 4 C -0.142397 5 C 0.073504 6 C -0.066613 10 C -0.188117 11 C 0.206033 15 O -0.638829 16 O -0.633191 17 S 1.198168 APT charges: 1 1 C -0.055122 2 C -0.259773 3 C 0.204474 4 C -0.142397 5 C -0.069828 6 C -0.221100 7 H 0.176689 8 H 0.141277 9 H 0.160585 10 C -0.543398 11 C -0.089348 12 H 0.143332 13 H 0.154486 14 H 0.147618 15 O -0.638829 16 O -0.633191 17 S 1.198168 18 H 0.147763 19 H 0.178592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086155 2 C -0.099188 3 C 0.204474 4 C -0.142397 5 C 0.073504 6 C -0.066613 10 C -0.188117 11 C 0.206033 15 O -0.638829 16 O -0.633191 17 S 1.198168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5569 Z= -0.3808 Tot= 2.9007 N-N= 3.373101644612D+02 E-N=-6.031372736543D+02 KE=-3.430454756371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.241 -14.936 106.589 18.833 -1.837 37.918 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001461 -0.000005287 0.000002909 2 6 -0.000003343 -0.000001280 -0.000002167 3 6 0.000009358 -0.000004674 0.000006117 4 6 0.000032264 0.000022743 -0.000000096 5 6 -0.000004263 -0.000001084 -0.000004018 6 6 0.000002236 0.000007452 -0.000000298 7 1 0.000002536 -0.000001199 0.000001233 8 1 0.000000582 -0.000000231 -0.000001462 9 1 0.000000844 -0.000000227 -0.000001637 10 6 -0.000019907 -0.000000013 0.000011453 11 6 -0.000027368 -0.000019743 0.000017310 12 1 -0.000000789 0.000000232 0.000001343 13 1 -0.000001281 -0.000000010 0.000001743 14 1 -0.000006127 0.000001397 -0.000000269 15 8 0.000009260 -0.000018248 -0.000007439 16 8 -0.000001328 -0.000002778 -0.000002643 17 16 0.000004793 0.000021351 -0.000011955 18 1 0.000002884 -0.000002917 -0.000006963 19 1 -0.000001812 0.000004517 -0.000003161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032264 RMS 0.000009456 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 0.2692 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765966 -1.139776 -0.433609 2 6 0 -1.614081 -1.555145 0.141538 3 6 0 -0.632028 -0.606589 0.667586 4 6 0 -0.934361 0.819769 0.535359 5 6 0 -2.180993 1.198861 -0.125710 6 6 0 -3.058601 0.273151 -0.575653 7 1 0 0.834421 -2.097606 1.157267 8 1 0 -3.505567 -1.848169 -0.807114 9 1 0 -1.384754 -2.614258 0.252743 10 6 0 0.573415 -1.047312 1.138060 11 6 0 -0.021257 1.772425 0.884789 12 1 0 -2.378361 2.266412 -0.230653 13 1 0 -3.995469 0.552639 -1.052472 14 1 0 0.821041 1.595962 1.543666 15 8 0 1.424357 1.184602 -0.548651 16 8 0 3.208577 -0.652840 -0.149958 17 16 0 1.942701 -0.165632 -0.591618 18 1 0 -0.135252 2.813740 0.608251 19 1 0 1.201694 -0.464785 1.803784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352836 0.000000 3 C 2.459799 1.463186 0.000000 4 C 2.851928 2.501466 1.464032 0.000000 5 C 2.430271 2.824422 2.507641 1.461100 0.000000 6 C 1.449888 2.437964 2.864934 2.458767 1.352621 7 H 4.051063 2.705758 2.147880 3.467916 4.648166 8 H 1.090109 2.136241 3.460273 3.940969 3.391637 9 H 2.133757 1.089347 2.183901 3.474948 3.913706 10 C 3.691904 2.456845 1.366994 2.474394 3.772157 11 C 4.213373 3.763274 2.465751 1.365068 2.452456 12 H 3.434173 3.914965 3.480036 2.182816 1.090703 13 H 2.181499 3.396973 3.951601 3.458750 2.137479 14 H 4.925495 4.221997 2.780316 2.168085 3.457848 15 O 4.793201 4.149058 2.986021 2.621398 3.630101 16 O 6.001061 4.914993 3.926928 4.449963 5.698847 17 S 4.810973 3.888310 2.899873 3.243235 4.368496 18 H 4.861730 4.635937 3.456726 2.149373 2.707690 19 H 4.604765 3.446815 2.161849 2.796732 4.234765 6 7 8 9 10 6 C 0.000000 7 H 4.876384 0.000000 8 H 2.180219 4.770378 0.000000 9 H 3.438769 2.451495 2.491593 0.000000 10 C 4.227526 1.082410 4.589463 2.659611 0.000000 11 C 3.688654 3.972854 5.302042 4.636980 2.892869 12 H 2.134207 5.594010 4.304960 5.004184 4.644041 13 H 1.087746 5.935873 2.462536 4.306815 5.313471 14 H 4.614430 3.713749 6.008972 4.925237 2.685653 15 O 4.574756 3.745807 5.793847 4.792147 2.924130 16 O 6.349504 3.071287 6.851306 5.010790 2.959507 17 S 5.020538 2.831855 5.706224 4.216712 2.375729 18 H 4.049962 5.036169 5.924160 5.581290 3.961139 19 H 4.935219 1.794152 5.557774 3.703468 1.085017 11 12 13 14 15 11 C 0.000000 12 H 2.654086 0.000000 13 H 4.586417 2.495485 0.000000 14 H 1.083847 3.719393 5.570209 0.000000 15 O 2.118983 3.966371 5.479757 2.216077 0.000000 16 O 4.169466 6.304159 7.359756 3.691315 2.592024 17 S 3.129373 4.971590 5.999180 2.986766 1.446948 18 H 1.083423 2.456596 4.771987 1.809000 2.534737 19 H 2.710216 4.941170 6.016964 2.111691 2.881668 16 17 18 19 16 O 0.000000 17 S 1.426492 0.000000 18 H 4.875782 3.825471 0.000000 19 H 2.807144 2.525180 3.737037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973844 0.6881297 0.5904699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9569186135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.090166 0.002152 0.034678 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387390859083E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076347 0.000003844 -0.000120893 2 6 0.000052238 -0.000054567 -0.000018150 3 6 -0.000377678 0.000068586 0.000141309 4 6 -0.000451962 -0.000049490 0.000208860 5 6 -0.000129212 0.000080128 0.000056346 6 6 -0.000087910 -0.000122240 -0.000125614 7 1 -0.000085364 -0.000034452 0.000157448 8 1 0.000002188 -0.000001515 -0.000017085 9 1 0.000000284 -0.000007442 -0.000018125 10 6 -0.000585816 -0.000325635 0.001388471 11 6 -0.000944064 0.000604191 0.001418304 12 1 -0.000023377 0.000002542 -0.000010310 13 1 -0.000000051 -0.000012086 -0.000023092 14 1 -0.000170304 0.000091039 -0.000072150 15 8 0.001264943 0.000148929 -0.001509679 16 8 0.000158970 -0.000421385 -0.000117172 17 16 0.001739780 0.000040298 -0.001574559 18 1 -0.000203669 0.000046519 0.000258632 19 1 -0.000082648 -0.000057262 -0.000022540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739780 RMS 0.000529456 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 = 0.000003304 at pt 18 Maximum DWI gradient std dev = 0.070503400 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.26910 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765815 -1.140877 -0.434698 2 6 0 -1.614926 -1.555877 0.140448 3 6 0 -0.632808 -0.607411 0.670667 4 6 0 -0.936561 0.822340 0.538787 5 6 0 -2.184028 1.199143 -0.125821 6 6 0 -3.059225 0.273217 -0.576856 7 1 0 0.825274 -2.100337 1.173982 8 1 0 -3.505333 -1.848669 -0.809358 9 1 0 -1.384723 -2.614952 0.250861 10 6 0 0.563112 -1.050550 1.152929 11 6 0 -0.036471 1.777515 0.900039 12 1 0 -2.381538 2.266656 -0.231341 13 1 0 -3.995653 0.551191 -1.055579 14 1 0 0.819783 1.599072 1.539243 15 8 0 1.436205 1.183069 -0.561215 16 8 0 3.209997 -0.656579 -0.151023 17 16 0 1.949536 -0.164034 -0.598222 18 1 0 -0.157633 2.820938 0.635721 19 1 0 1.201298 -0.462231 1.803252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351873 0.000000 3 C 2.460921 1.464676 0.000000 4 C 2.854481 2.504949 1.467599 0.000000 5 C 2.430962 2.825759 2.510839 1.462825 0.000000 6 C 1.451193 2.438465 2.866936 2.460061 1.351570 7 H 4.050226 2.705404 2.146662 3.471251 4.651017 8 H 1.090058 2.135766 3.461588 3.943396 3.391494 9 H 2.133144 1.089415 2.184453 3.478323 3.915112 10 C 3.689237 2.454450 1.363516 2.476673 3.774003 11 C 4.212821 3.765635 2.469029 1.361259 2.449266 12 H 3.435157 3.916335 3.483093 2.183369 1.090747 13 H 2.181993 3.396774 3.953607 3.460284 2.136885 14 H 4.925472 4.223522 2.780829 2.165403 3.457638 15 O 4.803509 4.159754 3.000695 2.640104 3.646356 16 O 6.002111 4.916663 3.929980 4.456118 5.704371 17 S 4.818246 3.897211 2.911214 3.255040 4.378101 18 H 4.862549 4.639559 3.461299 2.147212 2.704892 19 H 4.605102 3.448492 2.160503 2.796326 4.235790 6 7 8 9 10 6 C 0.000000 7 H 4.877349 0.000000 8 H 2.180704 4.769814 0.000000 9 H 3.439563 2.449708 2.491634 0.000000 10 C 4.226801 1.082231 4.586917 2.656152 0.000000 11 C 3.685265 3.981883 5.301345 4.640365 2.901966 12 H 2.133645 5.597250 4.304988 5.005623 4.646615 13 H 1.087815 5.936572 2.461782 4.306763 5.312760 14 H 4.613293 3.717401 6.009116 4.927248 2.689910 15 O 4.586607 3.763629 5.802741 4.800216 2.947819 16 O 6.352087 3.086580 6.852017 5.010807 2.976828 17 S 5.027856 2.855511 5.712983 4.224361 2.403043 18 H 4.047279 5.047255 5.924574 5.585944 3.971826 19 H 4.935368 1.794649 5.558805 3.705622 1.084583 11 12 13 14 15 11 C 0.000000 12 H 2.649268 0.000000 13 H 4.582951 2.495507 0.000000 14 H 1.083325 3.718749 5.569522 0.000000 15 O 2.158102 3.982228 5.490787 2.228218 0.000000 16 O 4.191551 6.310073 7.361951 3.695684 2.588224 17 S 3.155729 4.980066 6.005497 2.992263 1.442070 18 H 1.083178 2.450465 4.768925 1.806835 2.579843 19 H 2.713729 4.941974 6.017328 2.112871 2.890138 16 17 18 19 16 O 0.000000 17 S 1.425254 0.000000 18 H 4.904388 3.856531 0.000000 19 H 2.809241 2.532955 3.740190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829365 0.6852344 0.5889238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5752230810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000381 0.000092 0.000337 Rot= 1.000000 -0.000049 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423204063009E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043388 -0.000073846 -0.000188194 2 6 -0.000022219 -0.000080523 -0.000085617 3 6 -0.000354872 0.000025355 0.000339520 4 6 -0.000534749 0.000119830 0.000423002 5 6 -0.000333086 0.000067189 0.000061766 6 6 -0.000119995 -0.000100420 -0.000188715 7 1 -0.000125822 -0.000038207 0.000225648 8 1 0.000004316 -0.000005102 -0.000028299 9 1 0.000000635 -0.000007776 -0.000023209 10 6 -0.001166421 -0.000416645 0.002067645 11 6 -0.001752282 0.000802759 0.002085695 12 1 -0.000038613 0.000001853 -0.000009503 13 1 0.000000924 -0.000018479 -0.000039045 14 1 -0.000128679 0.000086776 -0.000061167 15 8 0.002053982 -0.000004559 -0.002302995 16 8 0.000259665 -0.000717438 -0.000193714 17 16 0.002652830 0.000338565 -0.002450923 18 1 -0.000285952 0.000049356 0.000369178 19 1 -0.000066276 -0.000028686 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652830 RMS 0.000821423 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 = 0.000002058 at pt 14 Maximum DWI gradient std dev = 0.038645403 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 0.53818 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765698 -1.141934 -0.436001 2 6 0 -1.615731 -1.556460 0.139471 3 6 0 -0.634003 -0.607934 0.673813 4 6 0 -0.939252 0.824661 0.542405 5 6 0 -2.187261 1.199336 -0.125599 6 6 0 -3.059969 0.273074 -0.578194 7 1 0 0.815397 -2.102789 1.191713 8 1 0 -3.504845 -1.849320 -0.812019 9 1 0 -1.384558 -2.615477 0.248983 10 6 0 0.552994 -1.053291 1.167810 11 6 0 -0.051169 1.782337 0.915034 12 1 0 -2.385047 2.266775 -0.231720 13 1 0 -3.995749 0.549657 -1.059124 14 1 0 0.817517 1.602563 1.536161 15 8 0 1.447869 1.182065 -0.573764 16 8 0 3.211562 -0.660763 -0.152089 17 16 0 1.956686 -0.162537 -0.605003 18 1 0 -0.180619 2.827823 0.664006 19 1 0 1.199900 -0.459961 1.804140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351083 0.000000 3 C 2.461904 1.465951 0.000000 4 C 2.856691 2.507930 1.470637 0.000000 5 C 2.431560 2.826892 2.513542 1.464287 0.000000 6 C 1.452262 2.438865 2.868625 2.461185 1.350712 7 H 4.049314 2.704824 2.145594 3.474242 4.653525 8 H 1.090010 2.135382 3.462726 3.945492 3.391387 9 H 2.132623 1.089473 2.184958 3.481227 3.916304 10 C 3.686975 2.452351 1.360639 2.478836 3.775742 11 C 4.212521 3.767880 2.472100 1.358193 2.446568 12 H 3.435975 3.917493 3.485698 2.183869 1.090783 13 H 2.182381 3.396593 3.955303 3.461603 2.136395 14 H 4.925558 4.225028 2.781519 2.163081 3.457271 15 O 4.813949 4.170595 3.015748 2.659308 3.662693 16 O 6.003314 4.918337 3.933609 4.462966 5.710338 17 S 4.825836 3.906331 2.923255 3.267653 4.388259 18 H 4.863293 4.642910 3.465556 2.145453 2.702232 19 H 4.605355 3.449813 2.159337 2.796104 4.236746 6 7 8 9 10 6 C 0.000000 7 H 4.878090 0.000000 8 H 2.181089 4.769034 0.000000 9 H 3.440197 2.447732 2.491654 0.000000 10 C 4.226260 1.082070 4.584697 2.653069 0.000000 11 C 3.682456 3.990200 5.300899 4.643525 2.910274 12 H 2.133168 5.600187 4.304989 5.006839 4.649043 13 H 1.087877 5.937076 2.461126 4.306685 5.312226 14 H 4.612259 3.721329 6.009348 4.929282 2.694293 15 O 4.598574 3.782486 5.811664 4.808418 2.971649 16 O 6.354976 3.102716 6.852613 5.010597 2.994026 17 S 5.035603 2.880158 5.719826 4.232034 2.430362 18 H 4.044806 5.057812 5.924930 5.590279 3.981840 19 H 4.935518 1.794936 5.559608 3.707315 1.084179 11 12 13 14 15 11 C 0.000000 12 H 2.645130 0.000000 13 H 4.580013 2.495486 0.000000 14 H 1.082927 3.717928 5.568810 0.000000 15 O 2.196352 3.998103 5.501681 2.241863 0.000000 16 O 4.213420 6.316554 7.364317 3.701931 2.585428 17 S 3.181907 4.989142 6.012065 2.999645 1.437993 18 H 1.082964 2.444709 4.765966 1.805046 2.625369 19 H 2.717275 4.942839 6.017672 2.114719 2.900374 16 17 18 19 16 O 0.000000 17 S 1.424105 0.000000 18 H 4.933876 3.888535 0.000000 19 H 2.813173 2.542668 3.743696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685154 0.6822342 0.5873263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1853760644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470924115712E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030646 -0.000112824 -0.000254788 2 6 -0.000058697 -0.000075349 -0.000107413 3 6 -0.000397129 0.000033779 0.000457594 4 6 -0.000627421 0.000191751 0.000556645 5 6 -0.000471810 0.000047818 0.000109116 6 6 -0.000154431 -0.000113622 -0.000238881 7 1 -0.000152243 -0.000034652 0.000273331 8 1 0.000009162 -0.000008903 -0.000040786 9 1 0.000003126 -0.000006182 -0.000027290 10 6 -0.001458604 -0.000390701 0.002446872 11 6 -0.002117215 0.000855901 0.002421345 12 1 -0.000051351 0.000000163 -0.000003934 13 1 0.000001279 -0.000022828 -0.000050530 14 1 -0.000128593 0.000088650 -0.000041591 15 8 0.002433677 0.000010603 -0.002718843 16 8 0.000339985 -0.000965216 -0.000238787 17 16 0.003262601 0.000469568 -0.002992652 18 1 -0.000329365 0.000044208 0.000427643 19 1 -0.000072327 -0.000012164 0.000022951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262601 RMS 0.000987260 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 = 0.000001372 at pt 14 Maximum DWI gradient std dev = 0.021654438 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.80730 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765589 -1.142973 -0.437575 2 6 0 -1.616508 -1.556897 0.138598 3 6 0 -0.635630 -0.608170 0.677089 4 6 0 -0.942427 0.826759 0.546207 5 6 0 -2.190745 1.199428 -0.125018 6 6 0 -3.060857 0.272729 -0.579652 7 1 0 0.805014 -2.104739 1.210463 8 1 0 -3.504025 -1.850142 -0.815262 9 1 0 -1.384226 -2.615826 0.247080 10 6 0 0.543019 -1.055388 1.182747 11 6 0 -0.065326 1.786776 0.929742 12 1 0 -2.388996 2.266761 -0.231621 13 1 0 -3.995838 0.548021 -1.062993 14 1 0 0.814124 1.606215 1.534662 15 8 0 1.459335 1.181536 -0.586226 16 8 0 3.213246 -0.665487 -0.153203 17 16 0 1.964186 -0.161077 -0.611977 18 1 0 -0.203619 2.834150 0.692464 19 1 0 1.197441 -0.457581 1.806391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350442 0.000000 3 C 2.462766 1.467030 0.000000 4 C 2.858600 2.510447 1.473186 0.000000 5 C 2.432073 2.827820 2.515784 1.465511 0.000000 6 C 1.453128 2.439171 2.870036 2.462164 1.350021 7 H 4.048485 2.704219 2.144682 3.476847 4.655706 8 H 1.089964 2.135078 3.463711 3.947300 3.391315 9 H 2.132185 1.089521 2.185403 3.483684 3.917281 10 C 3.685105 2.450575 1.358273 2.480768 3.777288 11 C 4.212411 3.769910 2.474843 1.355743 2.444361 12 H 3.436644 3.918438 3.487876 2.184304 1.090810 13 H 2.182687 3.396426 3.956724 3.462735 2.135998 14 H 4.925657 4.226375 2.782215 2.161033 3.456768 15 O 4.824461 4.181531 3.031154 2.678942 3.679146 16 O 6.004609 4.919989 3.937831 4.470524 5.716801 17 S 4.833767 3.915744 2.936091 3.281099 4.399040 18 H 4.863969 4.645892 3.469357 2.144026 2.699864 19 H 4.605513 3.450846 2.158274 2.795823 4.237431 6 7 8 9 10 6 C 0.000000 7 H 4.878711 0.000000 8 H 2.181396 4.768249 0.000000 9 H 3.440687 2.445831 2.491664 0.000000 10 C 4.225856 1.081919 4.582819 2.650417 0.000000 11 C 3.680192 3.997522 5.300647 4.646335 2.917531 12 H 2.132765 5.602796 4.304975 5.007831 4.651217 13 H 1.087931 5.937501 2.460576 4.306593 5.311825 14 H 4.611289 3.725100 6.009572 4.931150 2.698420 15 O 4.610651 3.802083 5.820522 4.816658 2.995451 16 O 6.358182 3.119393 6.852989 5.010070 3.011129 17 S 5.043836 2.905648 5.726744 4.239768 2.457752 18 H 4.042644 5.067374 5.925243 5.594143 3.990783 19 H 4.935550 1.795065 5.560222 3.708703 1.083778 11 12 13 14 15 11 C 0.000000 12 H 2.641703 0.000000 13 H 4.577601 2.495433 0.000000 14 H 1.082572 3.716995 5.568062 0.000000 15 O 2.233621 4.014114 5.512491 2.257170 0.000000 16 O 4.235020 6.323713 7.366900 3.710162 2.583642 17 S 3.207794 4.998926 6.018980 3.008991 1.434624 18 H 1.082782 2.439619 4.763291 1.803585 2.670505 19 H 2.720336 4.943487 6.017869 2.116606 2.912028 16 17 18 19 16 O 0.000000 17 S 1.423044 0.000000 18 H 4.963625 3.920756 0.000000 19 H 2.818990 2.554274 3.746904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542062 0.6791271 0.5856826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7899256734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524525243713E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016498 -0.000134994 -0.000314498 2 6 -0.000077831 -0.000057219 -0.000108453 3 6 -0.000442232 0.000057013 0.000536250 4 6 -0.000703682 0.000221216 0.000642677 5 6 -0.000571320 0.000025009 0.000166405 6 6 -0.000182647 -0.000132445 -0.000271439 7 1 -0.000165718 -0.000025653 0.000298041 8 1 0.000015013 -0.000012149 -0.000052007 9 1 0.000005894 -0.000003588 -0.000028606 10 6 -0.001586589 -0.000299738 0.002596817 11 6 -0.002242419 0.000823296 0.002521919 12 1 -0.000061493 -0.000001792 0.000004126 13 1 0.000001248 -0.000025646 -0.000057859 14 1 -0.000127554 0.000085348 -0.000014961 15 8 0.002578863 0.000055465 -0.002874766 16 8 0.000384005 -0.001150473 -0.000268073 17 16 0.003613719 0.000541086 -0.003266850 18 1 -0.000341287 0.000033616 0.000445226 19 1 -0.000079474 0.000001647 0.000046050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613719 RMS 0.001063261 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 = 0.000000922 at pt 33 Maximum DWI gradient std dev = 0.015014474 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.07644 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765444 -1.144013 -0.439441 2 6 0 -1.617264 -1.557199 0.137829 3 6 0 -0.637664 -0.608142 0.680549 4 6 0 -0.946075 0.828684 0.550220 5 6 0 -2.194518 1.199425 -0.124079 6 6 0 -3.061885 0.272199 -0.581220 7 1 0 0.794336 -2.106097 1.229905 8 1 0 -3.502828 -1.851136 -0.819135 9 1 0 -1.383728 -2.616008 0.245197 10 6 0 0.533177 -1.056812 1.197657 11 6 0 -0.079000 1.790817 0.944138 12 1 0 -2.393446 2.266625 -0.230962 13 1 0 -3.995949 0.546268 -1.067129 14 1 0 0.809724 1.609864 1.534664 15 8 0 1.470665 1.181378 -0.598572 16 8 0 3.215005 -0.670740 -0.154379 17 16 0 1.972014 -0.159619 -0.619109 18 1 0 -0.226251 2.839826 0.720606 19 1 0 1.194053 -0.454943 1.809810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349919 0.000000 3 C 2.463531 1.467948 0.000000 4 C 2.860257 2.512568 1.475321 0.000000 5 C 2.432512 2.828568 2.517642 1.466539 0.000000 6 C 1.453835 2.439397 2.871221 2.463023 1.349463 7 H 4.047760 2.703652 2.143895 3.479072 4.657574 8 H 1.089920 2.134838 3.464571 3.948868 3.391268 9 H 2.131815 1.089561 2.185788 3.485754 3.918070 10 C 3.683558 2.449086 1.356309 2.482430 3.778613 11 C 4.212422 3.771684 2.477213 1.353768 2.442590 12 H 3.437194 3.919196 3.489686 2.184674 1.090831 13 H 2.182930 3.396269 3.957919 3.463713 2.135676 14 H 4.925724 4.227494 2.782803 2.159213 3.456205 15 O 4.835017 4.192540 3.046897 2.699028 3.695814 16 O 6.005916 4.921587 3.942598 4.478764 5.723756 17 S 4.841986 3.925443 2.949695 3.295348 4.410447 18 H 4.864585 4.648481 3.472657 2.142865 2.697867 19 H 4.605602 3.451665 2.157287 2.795427 4.237838 6 7 8 9 10 6 C 0.000000 7 H 4.879233 0.000000 8 H 2.181648 4.767514 0.000000 9 H 3.441063 2.444100 2.491669 0.000000 10 C 4.225535 1.081778 4.581238 2.648169 0.000000 11 C 3.678385 4.003788 5.300523 4.648756 2.923700 12 H 2.132422 5.605068 4.304954 5.008629 4.653097 13 H 1.087978 5.937865 2.460125 4.306493 5.311507 14 H 4.610387 3.728469 6.009741 4.932742 2.702076 15 O 4.622869 3.822072 5.829273 4.824898 3.019075 16 O 6.361657 3.136260 6.853067 5.009199 3.028078 17 S 5.052528 2.931647 5.733685 4.247573 2.485125 18 H 4.040827 5.075740 5.925528 5.597490 3.998512 19 H 4.935460 1.795097 5.560701 3.709875 1.083390 11 12 13 14 15 11 C 0.000000 12 H 2.638923 0.000000 13 H 4.575651 2.495360 0.000000 14 H 1.082264 3.716055 5.567320 0.000000 15 O 2.269986 4.030417 5.523295 2.274014 0.000000 16 O 4.256345 6.331565 7.369673 3.720134 2.582706 17 S 3.233357 5.009447 6.026241 3.020054 1.431797 18 H 1.082622 2.435319 4.760991 1.802426 2.714813 19 H 2.722772 4.943868 6.017917 2.118216 2.924784 16 17 18 19 16 O 0.000000 17 S 1.422057 0.000000 18 H 4.993187 3.952705 0.000000 19 H 2.826456 2.567505 3.749551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400912 0.6759265 0.5840004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3918078333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580054102255E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001020 -0.000146830 -0.000365678 2 6 -0.000085964 -0.000035567 -0.000097226 3 6 -0.000483591 0.000084711 0.000588552 4 6 -0.000762733 0.000226601 0.000694634 5 6 -0.000641438 0.000003704 0.000223130 6 6 -0.000203794 -0.000150727 -0.000289191 7 1 -0.000168436 -0.000014150 0.000304250 8 1 0.000021216 -0.000014663 -0.000061722 9 1 0.000008450 -0.000000838 -0.000027855 10 6 -0.001606851 -0.000182016 0.002593698 11 6 -0.002222157 0.000746764 0.002477325 12 1 -0.000069598 -0.000003614 0.000013309 13 1 0.000000834 -0.000027443 -0.000061499 14 1 -0.000126620 0.000078674 0.000011331 15 8 0.002584977 0.000102963 -0.002863384 16 8 0.000397621 -0.001278456 -0.000287409 17 16 0.003774075 0.000575370 -0.003351049 18 1 -0.000331549 0.000021950 0.000434143 19 1 -0.000085461 0.000013567 0.000064641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774075 RMS 0.001080129 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 = 0.000000607 at pt 67 Maximum DWI gradient std dev = 0.011722116 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.34558 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765226 -1.145069 -0.441617 2 6 0 -1.618000 -1.557381 0.137169 3 6 0 -0.640093 -0.607870 0.684238 4 6 0 -0.950193 0.830478 0.554468 5 6 0 -2.198613 1.199338 -0.122780 6 6 0 -3.063051 0.271502 -0.582886 7 1 0 0.783568 -2.106802 1.249719 8 1 0 -3.501212 -1.852299 -0.823690 9 1 0 -1.383072 -2.616032 0.243378 10 6 0 0.523472 -1.057554 1.212465 11 6 0 -0.092244 1.794469 0.958199 12 1 0 -2.398453 2.266381 -0.229677 13 1 0 -3.996110 0.544382 -1.071478 14 1 0 0.804408 1.613393 1.536080 15 8 0 1.481926 1.181514 -0.610774 16 8 0 3.216801 -0.676512 -0.155633 17 16 0 1.980145 -0.158144 -0.626364 18 1 0 -0.248218 2.844825 0.748015 19 1 0 1.189848 -0.451939 1.814224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349489 0.000000 3 C 2.464209 1.468727 0.000000 4 C 2.861697 2.514353 1.477107 0.000000 5 C 2.432889 2.829166 2.519179 1.467403 0.000000 6 C 1.454417 2.439562 2.872216 2.463776 1.349011 7 H 4.047158 2.703176 2.143216 3.480935 4.659153 8 H 1.089876 2.134646 3.465322 3.950229 3.391243 9 H 2.131502 1.089594 2.186114 3.487491 3.918702 10 C 3.682279 2.447854 1.354667 2.483811 3.779707 11 C 4.212505 3.773184 2.479198 1.352167 2.441206 12 H 3.437649 3.919800 3.491187 2.184984 1.090845 13 H 2.183127 3.396122 3.958924 3.464558 2.135414 14 H 4.925717 4.228336 2.783204 2.157579 3.455632 15 O 4.845607 4.203630 3.062991 2.719599 3.712791 16 O 6.007161 4.923106 3.947876 4.487662 5.731195 17 S 4.850433 3.935415 2.964047 3.310380 4.422484 18 H 4.865163 4.650683 3.475447 2.141921 2.696285 19 H 4.605633 3.452322 2.156355 2.794880 4.237967 6 7 8 9 10 6 C 0.000000 7 H 4.879676 0.000000 8 H 2.181857 4.766879 0.000000 9 H 3.441350 2.442615 2.491674 0.000000 10 C 4.225260 1.081645 4.579916 2.646298 0.000000 11 C 3.676964 4.008982 5.300482 4.650777 2.928787 12 H 2.132132 5.607013 4.304933 5.009265 4.654671 13 H 1.088020 5.938186 2.459757 4.306395 5.311236 14 H 4.609548 3.731258 6.009818 4.933983 2.705109 15 O 4.635268 3.842156 5.837896 4.833131 3.042411 16 O 6.365361 3.152994 6.852772 5.007972 3.044816 17 S 5.061651 2.957828 5.740590 4.255454 2.512394 18 H 4.039378 5.082804 5.925808 5.600314 4.004970 19 H 4.935246 1.795077 5.561084 3.710900 1.083024 11 12 13 14 15 11 C 0.000000 12 H 2.636731 0.000000 13 H 4.574110 2.495279 0.000000 14 H 1.081998 3.715187 5.566608 0.000000 15 O 2.305515 4.047161 5.534173 2.292277 0.000000 16 O 4.277399 6.340125 7.372615 3.731648 2.582481 17 S 3.258578 5.020737 6.033846 3.032633 1.429388 18 H 1.082476 2.431870 4.759127 1.801526 2.757954 19 H 2.724497 4.943956 6.017815 2.119321 2.938383 16 17 18 19 16 O 0.000000 17 S 1.421131 0.000000 18 H 5.022226 3.984011 0.000000 19 H 2.835367 2.582122 3.751465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262231 0.6726441 0.5822838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9930828388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.635005157005E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021725 -0.000152397 -0.000407083 2 6 -0.000087599 -0.000015418 -0.000079446 3 6 -0.000516795 0.000110324 0.000622531 4 6 -0.000803922 0.000219987 0.000722305 5 6 -0.000689180 -0.000014126 0.000273287 6 6 -0.000217786 -0.000165271 -0.000294848 7 1 -0.000163039 -0.000002322 0.000296520 8 1 0.000027317 -0.000016366 -0.000069743 9 1 0.000010551 0.000001641 -0.000025685 10 6 -0.001559657 -0.000061779 0.002491925 11 6 -0.002120842 0.000653321 0.002346538 12 1 -0.000075944 -0.000005158 0.000022491 13 1 0.000000105 -0.000028507 -0.000062201 14 1 -0.000124403 0.000069959 0.000034290 15 8 0.002513689 0.000142008 -0.002748395 16 8 0.000388263 -0.001356012 -0.000299908 17 16 0.003795355 0.000584298 -0.003304929 18 1 -0.000308672 0.000012105 0.000404502 19 1 -0.000089164 0.000023711 0.000077851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795355 RMS 0.001059157 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= -0.0000071504 Current lowest Hessian eigenvalue = 0.0000446524 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.009868083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.61472 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764901 -1.146151 -0.444114 2 6 0 -1.618720 -1.557459 0.136626 3 6 0 -0.642905 -0.607375 0.688193 4 6 0 -0.954778 0.832172 0.558969 5 6 0 -2.203053 1.199176 -0.121121 6 6 0 -3.064349 0.270647 -0.584635 7 1 0 0.772893 -2.106825 1.269600 8 1 0 -3.499140 -1.853626 -0.828968 9 1 0 -1.382265 -2.615916 0.241659 10 6 0 0.513916 -1.057629 1.227094 11 6 0 -0.105106 1.797763 0.971897 12 1 0 -2.404062 2.266038 -0.227721 13 1 0 -3.996345 0.542349 -1.075986 14 1 0 0.798265 1.616735 1.538802 15 8 0 1.493186 1.181892 -0.622805 16 8 0 3.218602 -0.682780 -0.156976 17 16 0 1.988548 -0.156648 -0.633711 18 1 0 -0.269319 2.849176 0.774354 19 1 0 1.184930 -0.448507 1.819477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349135 0.000000 3 C 2.464806 1.469388 0.000000 4 C 2.862950 2.515856 1.478600 0.000000 5 C 2.433219 2.829649 2.520451 1.468130 0.000000 6 C 1.454899 2.439679 2.873048 2.464433 1.348644 7 H 4.046690 2.702822 2.142631 3.482463 4.660472 8 H 1.089835 2.134494 3.465977 3.951412 3.391236 9 H 2.131239 1.089622 2.186386 3.488946 3.919213 10 C 3.681225 2.446853 1.353284 2.484915 3.780578 11 C 4.212627 3.774416 2.480807 1.350858 2.440159 12 H 3.438032 3.920285 3.492431 2.185240 1.090854 13 H 2.183288 3.395986 3.959767 3.465286 2.135201 14 H 4.925612 4.228880 2.783374 2.156101 3.455085 15 O 4.856235 4.214824 3.079461 2.740697 3.730170 16 O 6.008284 4.924526 3.953636 4.497195 5.739111 17 S 4.859047 3.945640 2.979116 3.326172 4.435147 18 H 4.865721 4.652528 3.477749 2.141156 2.695127 19 H 4.605618 3.452856 2.155464 2.794167 4.237831 6 7 8 9 10 6 C 0.000000 7 H 4.880060 0.000000 8 H 2.182035 4.766379 0.000000 9 H 3.441572 2.441422 2.491684 0.000000 10 C 4.225004 1.081521 4.578823 2.644777 0.000000 11 C 3.675866 4.013143 5.300492 4.652413 2.932844 12 H 2.131889 5.608649 4.304918 5.009777 4.655947 13 H 1.088056 5.938479 2.459456 4.306303 5.310985 14 H 4.608766 3.733365 6.009778 4.934839 2.707441 15 O 4.647897 3.862082 5.846383 4.841370 3.065379 16 O 6.369254 3.169309 6.852045 5.006386 3.061289 17 S 5.071169 2.983890 5.747398 4.263409 2.539469 18 H 4.038299 5.088558 5.926106 5.602647 4.010181 19 H 4.934907 1.795036 5.561397 3.711827 1.082685 11 12 13 14 15 11 C 0.000000 12 H 2.635064 0.000000 13 H 4.572924 2.495200 0.000000 14 H 1.081773 3.714444 5.565942 0.000000 15 O 2.340280 4.064481 5.545209 2.311828 0.000000 16 O 4.298196 6.349401 7.375703 3.744525 2.582840 17 S 3.283457 5.032818 6.041784 3.046551 1.427303 18 H 1.082340 2.429266 4.757724 1.800841 2.799699 19 H 2.725493 4.943747 6.017567 2.119791 2.952620 16 17 18 19 16 O 0.000000 17 S 1.420256 0.000000 18 H 5.050514 4.014423 0.000000 19 H 2.845536 2.597906 3.752577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126336 0.6692922 0.5805350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5951903307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687859710376E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044006 -0.000153933 -0.000437991 2 6 -0.000085530 0.000001209 -0.000058848 3 6 -0.000540185 0.000131016 0.000642114 4 6 -0.000828228 0.000207866 0.000732142 5 6 -0.000719109 -0.000028159 0.000314270 6 6 -0.000225265 -0.000175191 -0.000291102 7 1 -0.000152172 0.000008313 0.000279203 8 1 0.000032972 -0.000017261 -0.000075906 9 1 0.000012121 0.000003682 -0.000022665 10 6 -0.001472180 0.000046470 0.002330971 11 6 -0.001978997 0.000560102 0.002169055 12 1 -0.000080671 -0.000006439 0.000030876 13 1 -0.000000781 -0.000029014 -0.000060753 14 1 -0.000120710 0.000060677 0.000052489 15 8 0.002403301 0.000170865 -0.002573532 16 8 0.000363380 -0.001390993 -0.000307130 17 16 0.003717875 0.000573527 -0.003173977 18 1 -0.000279408 0.000005347 0.000364726 19 1 -0.000090419 0.000031916 0.000086059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717875 RMS 0.001014977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008530497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.88387 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764443 -1.147267 -0.446937 2 6 0 -1.619425 -1.557449 0.136206 3 6 0 -0.646088 -0.606677 0.692436 4 6 0 -0.959820 0.833796 0.563734 5 6 0 -2.207856 1.198947 -0.119106 6 6 0 -3.065775 0.269646 -0.586452 7 1 0 0.762468 -2.106172 1.289269 8 1 0 -3.496586 -1.855106 -0.834987 9 1 0 -1.381317 -2.615675 0.240071 10 6 0 0.504525 -1.057069 1.241475 11 6 0 -0.117638 1.800748 0.985208 12 1 0 -2.410308 2.265604 -0.225066 13 1 0 -3.996671 0.540158 -1.080607 14 1 0 0.791379 1.619873 1.542698 15 8 0 1.504515 1.182476 -0.634636 16 8 0 3.220380 -0.689516 -0.158417 17 16 0 1.997188 -0.155134 -0.641121 18 1 0 -0.289453 2.852951 0.799386 19 1 0 1.179396 -0.444631 1.825430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348841 0.000000 3 C 2.465327 1.469947 0.000000 4 C 2.864040 2.517124 1.479850 0.000000 5 C 2.433512 2.830046 2.521508 1.468741 0.000000 6 C 1.455303 2.439762 2.873739 2.465002 1.348346 7 H 4.046358 2.702604 2.142131 3.483689 4.661562 8 H 1.089795 2.134373 3.466545 3.952442 3.391247 9 H 2.131019 1.089645 2.186611 3.490167 3.919633 10 C 3.680356 2.446051 1.352112 2.485761 3.781244 11 C 4.212767 3.775402 2.482070 1.349781 2.439403 12 H 3.438361 3.920682 3.493462 2.185450 1.090858 13 H 2.183420 3.395863 3.960469 3.465911 2.135028 14 H 4.925402 4.229134 2.783305 2.154759 3.454589 15 O 4.866922 4.226155 3.096334 2.762357 3.748032 16 O 6.009234 4.925833 3.959848 4.507334 5.747486 17 S 4.867767 3.956086 2.994858 3.342687 4.448419 18 H 4.866275 4.654058 3.479605 2.140540 2.694369 19 H 4.605563 3.453294 2.154606 2.793295 4.237458 6 7 8 9 10 6 C 0.000000 7 H 4.880398 0.000000 8 H 2.182187 4.766030 0.000000 9 H 3.441746 2.440537 2.491702 0.000000 10 C 4.224752 1.081405 4.577930 2.643570 0.000000 11 C 3.675037 4.016349 5.300535 4.653698 2.935963 12 H 2.131686 5.610004 4.304911 5.010196 4.656946 13 H 1.088087 5.938752 2.459208 4.306223 5.310740 14 H 4.608039 3.734766 6.009618 4.935313 2.709066 15 O 4.660807 3.881655 5.854746 4.849648 3.087934 16 O 6.373300 3.184971 6.850838 5.004448 3.077445 17 S 5.081045 3.009566 5.754045 4.271423 2.566262 18 H 4.037570 5.093076 5.926439 5.604540 4.014237 19 H 4.934454 1.794997 5.561660 3.712687 1.082374 11 12 13 14 15 11 C 0.000000 12 H 2.633854 0.000000 13 H 4.572043 2.495128 0.000000 14 H 1.081583 3.713860 5.565333 0.000000 15 O 2.374349 4.082493 5.556483 2.332523 0.000000 16 O 4.318757 6.359388 7.378913 3.758606 2.583666 17 S 3.308007 5.045700 6.050035 3.061649 1.425472 18 H 1.082211 2.427447 4.756768 1.800331 2.839934 19 H 2.725802 4.943266 6.017186 2.119593 2.967339 16 17 18 19 16 O 0.000000 17 S 1.419425 0.000000 18 H 5.077932 4.043806 0.000000 19 H 2.856787 2.614664 3.752909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993392 0.6658829 0.5787549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1990886663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737768118768E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065901 -0.000152666 -0.000457972 2 6 -0.000081425 0.000014006 -0.000038118 3 6 -0.000553193 0.000146082 0.000649170 4 6 -0.000837266 0.000193726 0.000728455 5 6 -0.000734540 -0.000038923 0.000345331 6 6 -0.000227236 -0.000180689 -0.000280420 7 1 -0.000138164 0.000016918 0.000256095 8 1 0.000037924 -0.000017425 -0.000080082 9 1 0.000013183 0.000005267 -0.000019264 10 6 -0.001362969 0.000135374 0.002139048 11 6 -0.001822038 0.000476867 0.001971330 12 1 -0.000083884 -0.000007540 0.000037980 13 1 -0.000001682 -0.000029078 -0.000057870 14 1 -0.000115798 0.000052030 0.000065514 15 8 0.002277101 0.000190845 -0.002368540 16 8 0.000329202 -0.001391453 -0.000309912 17 16 0.003572972 0.000546973 -0.002992034 18 1 -0.000248565 0.000001669 0.000321190 19 1 -0.000089524 0.000038017 0.000090099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572972 RMS 0.000957618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007506624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.15301 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763833 -1.148420 -0.450077 2 6 0 -1.620115 -1.557365 0.135912 3 6 0 -0.649620 -0.605796 0.696971 4 6 0 -0.965304 0.835370 0.568764 5 6 0 -2.213029 1.198659 -0.116741 6 6 0 -3.067321 0.268507 -0.588319 7 1 0 0.752415 -2.104877 1.308490 8 1 0 -3.493538 -1.856730 -0.841738 9 1 0 -1.380237 -2.615322 0.238638 10 6 0 0.495318 -1.055927 1.255545 11 6 0 -0.129892 1.803487 0.998110 12 1 0 -2.417207 2.265084 -0.221707 13 1 0 -3.997098 0.537804 -1.085300 14 1 0 0.783833 1.622835 1.547615 15 8 0 1.515982 1.183241 -0.646239 16 8 0 3.222113 -0.696680 -0.159960 17 16 0 2.006025 -0.153617 -0.648566 18 1 0 -0.308615 2.856245 0.822967 19 1 0 1.173339 -0.440328 1.831961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465777 1.470419 0.000000 4 C 2.864990 2.518198 1.480896 0.000000 5 C 2.433778 2.830379 2.522386 1.469256 0.000000 6 C 1.455644 2.439821 2.874309 2.465492 1.348103 7 H 4.046154 2.702518 2.141705 3.484653 4.662455 8 H 1.089757 2.134276 3.467035 3.953339 3.391272 9 H 2.130838 1.089664 2.186794 3.491194 3.919986 10 C 3.679642 2.445419 1.351113 2.486381 3.781728 11 C 4.212915 3.776172 2.483032 1.348889 2.438887 12 H 3.438650 3.921015 3.494321 2.185623 1.090857 13 H 2.183529 3.395753 3.961050 3.466446 2.134886 14 H 4.925095 4.229130 2.783016 2.153539 3.454155 15 O 4.877698 4.237663 3.113631 2.784605 3.766447 16 O 6.009974 4.927016 3.966473 4.518039 5.756296 17 S 4.876533 3.966712 3.011210 3.359878 4.462276 18 H 4.866835 4.655323 3.481076 2.140045 2.693963 19 H 4.605476 3.453655 2.153778 2.792287 4.236886 6 7 8 9 10 6 C 0.000000 7 H 4.880698 0.000000 8 H 2.182319 4.765834 0.000000 9 H 3.441887 2.439946 2.491730 0.000000 10 C 4.224495 1.081295 4.577210 2.642635 0.000000 11 C 3.674427 4.018720 5.300599 4.654679 2.938266 12 H 2.131519 5.611110 4.304913 5.010548 4.657702 13 H 1.088116 5.939012 2.459001 4.306156 5.310493 14 H 4.607364 3.735506 6.009350 4.935443 2.710039 15 O 4.674051 3.900733 5.863014 4.858001 3.110050 16 O 6.377465 3.199808 6.849124 5.002168 3.093238 17 S 5.091233 3.034637 5.760477 4.279473 2.592689 18 H 4.037149 5.096494 5.926813 5.606056 4.017278 19 H 4.933903 1.794971 5.561888 3.713492 1.082095 11 12 13 14 15 11 C 0.000000 12 H 2.633028 0.000000 13 H 4.571415 2.495064 0.000000 14 H 1.081426 3.713440 5.564785 0.000000 15 O 2.407798 4.101291 5.568071 2.354205 0.000000 16 O 4.339113 6.370070 7.382223 3.773748 2.584851 17 S 3.332258 5.059378 6.058571 3.077783 1.423846 18 H 1.082089 2.426309 4.756213 1.799960 2.878657 19 H 2.725513 4.942552 6.016691 2.118776 2.982425 16 17 18 19 16 O 0.000000 17 S 1.418635 0.000000 18 H 5.104456 4.072130 0.000000 19 H 2.868961 2.632220 3.752553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863458 0.6624283 0.5769436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8053826483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784326757662E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085621 -0.000149374 -0.000467076 2 6 -0.000076115 0.000023489 -0.000019201 3 6 -0.000555942 0.000155910 0.000644749 4 6 -0.000832992 0.000179423 0.000714204 5 6 -0.000738090 -0.000047186 0.000366660 6 6 -0.000224923 -0.000182384 -0.000264839 7 1 -0.000122870 0.000023209 0.000230261 8 1 0.000041974 -0.000016975 -0.000082190 9 1 0.000013824 0.000006451 -0.000015851 10 6 -0.001244730 0.000202631 0.001935899 11 6 -0.001665457 0.000407977 0.001770890 12 1 -0.000085695 -0.000008548 0.000043555 13 1 -0.000002501 -0.000028788 -0.000054116 14 1 -0.000110107 0.000044746 0.000073680 15 8 0.002148583 0.000203916 -0.002153369 16 8 0.000290469 -0.001365195 -0.000308819 17 16 0.003385025 0.000508257 -0.002783650 18 1 -0.000219188 0.000000414 0.000278277 19 1 -0.000086884 0.000042028 0.000090938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385025 RMS 0.000893908 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006705171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.42217 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763064 -1.149613 -0.453509 2 6 0 -1.620786 -1.557216 0.135742 3 6 0 -0.653470 -0.604747 0.701783 4 6 0 -0.971203 0.836915 0.574049 5 6 0 -2.218570 1.198313 -0.114039 6 6 0 -3.068982 0.267239 -0.590220 7 1 0 0.742816 -2.102998 1.327075 8 1 0 -3.490004 -1.858485 -0.849175 9 1 0 -1.379032 -2.614869 0.237369 10 6 0 0.486315 -1.054265 1.269250 11 6 0 -0.141924 1.806049 1.010591 12 1 0 -2.424762 2.264478 -0.217659 13 1 0 -3.997635 0.535282 -1.090027 14 1 0 0.775704 1.625683 1.553393 15 8 0 1.527652 1.184171 -0.657590 16 8 0 3.223782 -0.704231 -0.161603 17 16 0 2.015017 -0.152115 -0.656021 18 1 0 -0.326873 2.859167 0.845047 19 1 0 1.166846 -0.435644 1.838963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466164 1.470816 0.000000 4 C 2.865822 2.519114 1.481775 0.000000 5 C 2.434023 2.830667 2.523118 1.469693 0.000000 6 C 1.455934 2.439862 2.874774 2.465913 1.347905 7 H 4.046061 2.702548 2.141346 3.485397 4.663182 8 H 1.089721 2.134198 3.467457 3.954125 3.391310 9 H 2.130688 1.089680 2.186941 3.492061 3.920289 10 C 3.679056 2.444928 1.350257 2.486810 3.782062 11 C 4.213063 3.776764 2.483743 1.348145 2.438564 12 H 3.438908 3.921302 3.495039 2.185765 1.090853 13 H 2.183619 3.395655 3.961526 3.466904 2.134768 14 H 4.924713 4.228918 2.782552 2.152430 3.453787 15 O 4.888603 4.249382 3.131360 2.807454 3.785475 16 O 6.010482 4.928066 3.973464 4.529262 5.765511 17 S 4.885291 3.977470 3.028091 3.377687 4.476679 18 H 4.867401 4.656368 3.482225 2.139651 2.693845 19 H 4.605364 3.453951 2.152981 2.791177 4.236163 6 7 8 9 10 6 C 0.000000 7 H 4.880967 0.000000 8 H 2.182434 4.765775 0.000000 9 H 3.442002 2.439612 2.491766 0.000000 10 C 4.224232 1.081192 4.576637 2.641927 0.000000 11 C 3.673990 4.020395 5.300677 4.655408 2.939896 12 H 2.131381 5.612004 4.304924 5.010851 4.658253 13 H 1.088141 5.939257 2.458825 4.306102 5.310240 14 H 4.606740 3.735688 6.008995 4.935290 2.710463 15 O 4.687680 3.919228 5.871229 4.866464 3.131724 16 O 6.381719 3.213705 6.846895 4.999561 3.108632 17 S 5.101689 3.058940 5.766651 4.287525 2.618679 18 H 4.036985 5.098987 5.927228 5.607262 4.019475 19 H 4.933276 1.794965 5.562088 3.714245 1.081845 11 12 13 14 15 11 C 0.000000 12 H 2.632509 0.000000 13 H 4.570990 2.495009 0.000000 14 H 1.081298 3.713174 5.564297 0.000000 15 O 2.440706 4.120944 5.580041 2.376721 0.000000 16 O 4.359303 6.381412 7.385609 3.789828 2.586295 17 S 3.356248 5.073827 6.067360 3.094830 1.422388 18 H 1.081974 2.425724 4.755991 1.799697 2.915955 19 H 2.724751 4.941660 6.016107 2.117454 2.997793 16 17 18 19 16 O 0.000000 17 S 1.417883 0.000000 18 H 5.130137 4.099448 0.000000 19 H 2.881907 2.650421 3.751646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736527 0.6589406 0.5751010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4144221879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827421448611E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101864 -0.000144598 -0.000465805 2 6 -0.000069924 0.000030417 -0.000003459 3 6 -0.000549137 0.000161365 0.000629912 4 6 -0.000817593 0.000165916 0.000691589 5 6 -0.000731972 -0.000053630 0.000378842 6 6 -0.000219615 -0.000181053 -0.000245918 7 1 -0.000107640 0.000027311 0.000203979 8 1 0.000045001 -0.000016056 -0.000082273 9 1 0.000014165 0.000007313 -0.000012715 10 6 -0.001125942 0.000249306 0.001734820 11 6 -0.001518062 0.000354015 0.001578976 12 1 -0.000086234 -0.000009522 0.000047523 13 1 -0.000003204 -0.000028222 -0.000049892 14 1 -0.000104072 0.000039096 0.000077745 15 8 0.002024892 0.000211828 -0.001941036 16 8 0.000250536 -0.001319481 -0.000304344 17 16 0.003172853 0.000461118 -0.002566082 18 1 -0.000192893 0.000000733 0.000238666 19 1 -0.000083023 0.000044144 0.000089470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172853 RMS 0.000828424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006091218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.69132 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762137 -1.150845 -0.457198 2 6 0 -1.621432 -1.557009 0.135686 3 6 0 -0.657598 -0.603544 0.706840 4 6 0 -0.977487 0.838443 0.579569 5 6 0 -2.224468 1.197910 -0.111019 6 6 0 -3.070753 0.265848 -0.592133 7 1 0 0.733720 -2.100604 1.344892 8 1 0 -3.486011 -1.860358 -0.857217 9 1 0 -1.377703 -2.614324 0.236262 10 6 0 0.477528 -1.052153 1.282551 11 6 0 -0.153794 1.808504 1.022652 12 1 0 -2.432958 2.263783 -0.212962 13 1 0 -3.998288 0.532595 -1.094755 14 1 0 0.767059 1.628495 1.559876 15 8 0 1.539585 1.185257 -0.668668 16 8 0 3.225371 -0.712124 -0.163343 17 16 0 2.024123 -0.150648 -0.663466 18 1 0 -0.344348 2.861820 0.865654 19 1 0 1.159999 -0.430639 1.846348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466496 1.471152 0.000000 4 C 2.866553 2.519899 1.482516 0.000000 5 C 2.434251 2.830918 2.523729 1.470064 0.000000 6 C 1.456184 2.439889 2.875150 2.466275 1.347742 7 H 4.046058 2.702669 2.141043 3.485964 4.663769 8 H 1.089687 2.134135 3.467820 3.954817 3.391357 9 H 2.130566 1.089694 2.187060 3.492798 3.920553 10 C 3.678572 2.444548 1.349521 2.487089 3.782275 11 C 4.213211 3.777214 2.484256 1.347520 2.438386 12 H 3.439141 3.921553 3.495640 2.185885 1.090846 13 H 2.183694 3.395566 3.961914 3.467296 2.134670 14 H 4.924281 4.228552 2.781963 2.151424 3.453480 15 O 4.899684 4.261342 3.149515 2.830906 3.805158 16 O 6.010746 4.928970 3.980761 4.540946 5.775094 17 S 4.893999 3.988304 3.045404 3.396042 4.491585 18 H 4.867969 4.657237 3.483116 2.139337 2.693945 19 H 4.605232 3.454190 2.152216 2.790008 4.235336 6 7 8 9 10 6 C 0.000000 7 H 4.881207 0.000000 8 H 2.182535 4.765830 0.000000 9 H 3.442099 2.439483 2.491811 0.000000 10 C 4.223964 1.081096 4.576182 2.641398 0.000000 11 C 3.673686 4.021522 5.300766 4.655939 2.940999 12 H 2.131267 5.612720 4.304942 5.011116 4.658639 13 H 1.088165 5.939487 2.458673 4.306061 5.309985 14 H 4.606165 3.735440 6.008581 4.934924 2.710464 15 O 4.701743 3.937096 5.879450 4.875067 3.152971 16 O 6.386037 3.226604 6.844162 4.996633 3.123599 17 S 5.112370 3.082365 5.772541 4.295537 2.644173 18 H 4.037016 5.100740 5.927672 5.608218 4.021004 19 H 4.932600 1.794980 5.562263 3.714941 1.081625 11 12 13 14 15 11 C 0.000000 12 H 2.632225 0.000000 13 H 4.570721 2.494961 0.000000 14 H 1.081195 3.713038 5.563865 0.000000 15 O 2.473162 4.141495 5.592455 2.399930 0.000000 16 O 4.379372 6.393369 7.389053 3.806741 2.587911 17 S 3.380029 5.089008 6.076370 3.112686 1.421073 18 H 1.081867 2.425562 4.756025 1.799517 2.951984 19 H 2.723653 4.940648 6.015465 2.115775 3.013389 16 17 18 19 16 O 0.000000 17 S 1.417171 0.000000 18 H 5.155076 4.125873 0.000000 19 H 2.895489 2.669133 3.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612556 0.6554307 0.5732268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0263870728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867118074740E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113879 -0.000138761 -0.000455174 2 6 -0.000062906 0.000035486 0.000008304 3 6 -0.000534025 0.000163415 0.000606058 4 6 -0.000793385 0.000153636 0.000662436 5 6 -0.000718085 -0.000058717 0.000382651 6 6 -0.000212549 -0.000177478 -0.000224786 7 1 -0.000093336 0.000029591 0.000178795 8 1 0.000046956 -0.000014828 -0.000080502 9 1 0.000014334 0.000007936 -0.000010059 10 6 -0.001012031 0.000278426 0.001544223 11 6 -0.001384141 0.000313252 0.001402267 12 1 -0.000085645 -0.000010483 0.000049915 13 1 -0.000003808 -0.000027455 -0.000045450 14 1 -0.000098043 0.000034993 0.000078686 15 8 0.001909197 0.000215888 -0.001739625 16 8 0.000211583 -0.001260755 -0.000296993 17 16 0.002950689 0.000409294 -0.002350911 18 1 -0.000170271 0.000001858 0.000203701 19 1 -0.000078415 0.000044702 0.000086462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950689 RMS 0.000764144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005650989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.96048 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761062 -1.152114 -0.461094 2 6 0 -1.622042 -1.556749 0.135724 3 6 0 -0.661959 -0.602201 0.712094 4 6 0 -0.984118 0.839968 0.585292 5 6 0 -2.230705 1.197450 -0.107711 6 6 0 -3.072635 0.264342 -0.594034 7 1 0 0.725147 -2.097768 1.361861 8 1 0 -3.481602 -1.862337 -0.865758 9 1 0 -1.376246 -2.613692 0.235294 10 6 0 0.468968 -1.049657 1.295423 11 6 0 -0.165559 1.810913 1.034309 12 1 0 -2.441763 2.262996 -0.207677 13 1 0 -3.999066 0.529743 -1.099444 14 1 0 0.757953 1.631354 1.566931 15 8 0 1.551830 1.186491 -0.679459 16 8 0 3.226868 -0.720314 -0.165173 17 16 0 2.033305 -0.149236 -0.670883 18 1 0 -0.361190 2.864297 0.884875 19 1 0 1.152865 -0.425376 1.854040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466781 1.471436 0.000000 4 C 2.867201 2.520577 1.483144 0.000000 5 C 2.434463 2.831138 2.524240 1.470383 0.000000 6 C 1.456399 2.439905 2.875453 2.466589 1.347608 7 H 4.046118 2.702852 2.140789 3.486393 4.664243 8 H 1.089655 2.134083 3.468133 3.955430 3.391412 9 H 2.130465 1.089706 2.187154 3.493427 3.920786 10 C 3.678171 2.444252 1.348883 2.487253 3.782395 11 C 4.213358 3.777557 2.484623 1.346992 2.438313 12 H 3.439353 3.921774 3.496145 2.185986 1.090838 13 H 2.183756 3.395487 3.962228 3.467634 2.134588 14 H 4.923824 4.228088 2.781305 2.150516 3.453227 15 O 4.910987 4.273564 3.168075 2.854944 3.825518 16 O 6.010767 4.929715 3.988298 4.553030 5.785000 17 S 4.902625 3.999159 3.063046 3.414871 4.506940 18 H 4.868528 4.657963 3.483808 2.139087 2.694196 19 H 4.605086 3.454377 2.151486 2.788820 4.234452 6 7 8 9 10 6 C 0.000000 7 H 4.881417 0.000000 8 H 2.182625 4.765967 0.000000 9 H 3.442180 2.439504 2.491861 0.000000 10 C 4.223695 1.081008 4.575823 2.641003 0.000000 11 C 3.673482 4.022242 5.300864 4.656320 2.941711 12 H 2.131171 5.613290 4.304963 5.011351 4.658898 13 H 1.088187 5.939699 2.458542 4.306030 5.309729 14 H 4.605638 3.734900 6.008134 4.934418 2.710175 15 O 4.716284 3.954333 5.887741 4.883830 3.173815 16 O 6.390400 3.238490 6.840951 4.993387 3.138123 17 S 5.123239 3.104852 5.778139 4.303457 2.669132 18 H 4.037186 5.101933 5.928132 5.608980 4.022032 19 H 4.931900 1.795015 5.562413 3.715571 1.081432 11 12 13 14 15 11 C 0.000000 12 H 2.632111 0.000000 13 H 4.570565 2.494916 0.000000 14 H 1.081112 3.713002 5.563482 0.000000 15 O 2.505260 4.162959 5.605368 2.423718 0.000000 16 O 4.399367 6.405882 7.392539 3.824404 2.589623 17 S 3.403655 5.104866 6.085571 3.131267 1.419879 18 H 1.081767 2.425699 4.756238 1.799397 2.986941 19 H 2.722350 4.939572 6.014791 2.113888 3.029176 16 17 18 19 16 O 0.000000 17 S 1.416498 0.000000 18 H 5.179401 4.151550 0.000000 19 H 2.909587 2.688246 3.748812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491490 0.6519087 0.5713210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6413581692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903587542462E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121435 -0.000132223 -0.000436651 2 6 -0.000055053 0.000039204 0.000015840 3 6 -0.000512252 0.000162940 0.000574986 4 6 -0.000762639 0.000142707 0.000628395 5 6 -0.000698062 -0.000062698 0.000378991 6 6 -0.000204782 -0.000172370 -0.000202266 7 1 -0.000080421 0.000030503 0.000155639 8 1 0.000047859 -0.000013436 -0.000077171 9 1 0.000014445 0.000008388 -0.000008005 10 6 -0.000906178 0.000293818 0.001368874 11 6 -0.001265041 0.000282881 0.001244113 12 1 -0.000084079 -0.000011412 0.000050838 13 1 -0.000004360 -0.000026559 -0.000040944 14 1 -0.000092269 0.000032132 0.000077496 15 8 0.001802336 0.000216979 -0.001553722 16 8 0.000174832 -0.001194410 -0.000287326 17 16 0.002728957 0.000356226 -0.002145403 18 1 -0.000151264 0.000003226 0.000173796 19 1 -0.000073463 0.000044103 0.000082521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728957 RMS 0.000702908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005373357 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.22964 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759857 -1.153417 -0.465141 2 6 0 -1.622603 -1.556436 0.135833 3 6 0 -0.666502 -0.600726 0.717490 4 6 0 -0.991055 0.841498 0.591179 5 6 0 -2.237257 1.196933 -0.104153 6 6 0 -3.074630 0.262727 -0.595898 7 1 0 0.717094 -2.094557 1.377946 8 1 0 -3.476834 -1.864412 -0.874668 9 1 0 -1.374646 -2.612978 0.234430 10 6 0 0.460641 -1.046835 1.307853 11 6 0 -0.177276 1.813328 1.045589 12 1 0 -2.451131 2.262114 -0.201887 13 1 0 -3.999982 0.526731 -1.104052 14 1 0 0.748425 1.634327 1.574453 15 8 0 1.564428 1.187867 -0.689955 16 8 0 3.228262 -0.728763 -0.167082 17 16 0 2.042529 -0.147894 -0.678259 18 1 0 -0.377553 2.866670 0.902841 19 1 0 1.145503 -0.419912 1.861983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471678 0.000000 4 C 2.867779 2.521167 1.483678 0.000000 5 C 2.434659 2.831331 2.524668 1.470659 0.000000 6 C 1.456586 2.439911 2.875695 2.466862 1.347496 7 H 4.046220 2.703072 2.140577 3.486717 4.664624 8 H 1.089624 2.134042 3.468405 3.955976 3.391471 9 H 2.130382 1.089717 2.187229 3.493969 3.920989 10 C 3.677835 2.444018 1.348329 2.487337 3.782447 11 C 4.213503 3.777821 2.484884 1.346543 2.438313 12 H 3.439545 3.921969 3.496571 2.186075 1.090828 13 H 2.183807 3.395413 3.962482 3.467928 2.134518 14 H 4.923363 4.227573 2.780623 2.149697 3.453018 15 O 4.922560 4.286058 3.187007 2.879543 3.846564 16 O 6.010552 4.930282 3.996004 4.565448 5.795184 17 S 4.911151 4.009978 3.080912 3.434094 4.522690 18 H 4.869070 4.658575 3.484348 2.138887 2.694542 19 H 4.604929 3.454517 2.150794 2.787647 4.233549 6 7 8 9 10 6 C 0.000000 7 H 4.881600 0.000000 8 H 2.182705 4.766158 0.000000 9 H 3.442247 2.439624 2.491916 0.000000 10 C 4.223429 1.080927 4.575536 2.640703 0.000000 11 C 3.673350 4.022676 5.300965 4.656593 2.942151 12 H 2.131090 5.613742 4.304987 5.011558 4.659063 13 H 1.088207 5.939888 2.458427 4.306007 5.309477 14 H 4.605156 3.734190 6.007677 4.933831 2.709710 15 O 4.731341 3.970957 5.896172 4.892757 3.194288 16 O 6.394793 3.249380 6.837301 4.989813 3.152194 17 S 5.134268 3.126380 5.783457 4.311232 2.693530 18 H 4.037445 5.102721 5.928593 5.609591 4.022702 19 H 4.931196 1.795067 5.562538 3.716129 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570489 2.494874 0.000000 14 H 1.081046 3.713039 5.563140 0.000000 15 O 2.537094 4.185323 5.618828 2.448006 0.000000 16 O 4.419331 6.418882 7.396058 3.842750 2.591372 17 S 3.427182 5.121333 6.094945 3.150512 1.418794 18 H 1.081674 2.426033 4.756566 1.799323 3.021038 19 H 2.720955 4.938481 6.014109 2.111928 3.045134 16 17 18 19 16 O 0.000000 17 S 1.415864 0.000000 18 H 5.203247 4.176634 0.000000 19 H 2.924103 2.707670 3.747169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373276 0.6483830 0.5693841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2593755141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937055627452E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124728 -0.000125291 -0.000412010 2 6 -0.000046420 0.000041914 0.000019389 3 6 -0.000485637 0.000160639 0.000538727 4 6 -0.000727442 0.000133100 0.000591063 5 6 -0.000673300 -0.000065684 0.000368922 6 6 -0.000197095 -0.000166339 -0.000179039 7 1 -0.000069066 0.000030487 0.000134960 8 1 0.000047789 -0.000012011 -0.000072648 9 1 0.000014572 0.000008722 -0.000006579 10 6 -0.000809944 0.000299253 0.001210947 11 6 -0.001160372 0.000259911 0.001105500 12 1 -0.000081696 -0.000012268 0.000050464 13 1 -0.000004912 -0.000025591 -0.000036474 14 1 -0.000086887 0.000030143 0.000075022 15 8 0.001703888 0.000215774 -0.001385472 16 8 0.000140884 -0.001124719 -0.000275899 17 16 0.002514856 0.000304747 -0.001953713 18 1 -0.000135465 0.000004489 0.000148763 19 1 -0.000068482 0.000042725 0.000078076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514856 RMS 0.000645756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005239337 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.49880 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758545 -1.154752 -0.469278 2 6 0 -1.623098 -1.556074 0.135983 3 6 0 -0.671180 -0.599130 0.722971 4 6 0 -0.998259 0.843040 0.597187 5 6 0 -2.244093 1.196357 -0.100390 6 6 0 -3.076741 0.261009 -0.597697 7 1 0 0.709546 -2.091030 1.393149 8 1 0 -3.471772 -1.866572 -0.883811 9 1 0 -1.372885 -2.612183 0.233622 10 6 0 0.452545 -1.043738 1.319841 11 6 0 -0.188993 1.815785 1.056535 12 1 0 -2.461002 2.261134 -0.195691 13 1 0 -4.001051 0.523561 -1.108532 14 1 0 0.738501 1.637465 1.582373 15 8 0 1.577406 1.189380 -0.700156 16 8 0 3.229541 -0.737435 -0.169061 17 16 0 2.051768 -0.146636 -0.685584 18 1 0 -0.393582 2.868996 0.919703 19 1 0 1.137956 -0.414290 1.870131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467239 1.471885 0.000000 4 C 2.868298 2.521682 1.484135 0.000000 5 C 2.434842 2.831499 2.525025 1.470901 0.000000 6 C 1.456749 2.439908 2.875887 2.467103 1.347402 7 H 4.046346 2.703308 2.140399 3.486964 4.664929 8 H 1.089595 2.134007 3.468642 3.956466 3.391531 9 H 2.130312 1.089728 2.187289 3.494437 3.921167 10 C 3.677549 2.443829 1.347845 2.487366 3.782451 11 C 4.213644 3.778029 2.485072 1.346159 2.438361 12 H 3.439718 3.922138 3.496929 2.186153 1.090817 13 H 2.183850 3.395344 3.962687 3.468185 2.134457 14 H 4.922915 4.227042 2.779952 2.148962 3.452845 15 O 4.934444 4.298822 3.206275 2.904669 3.868284 16 O 6.010113 4.930651 4.003807 4.578136 5.805595 17 S 4.919573 4.020712 3.098907 3.453639 4.538777 18 H 4.869587 4.659096 3.484776 2.138726 2.694940 19 H 4.604763 3.454613 2.150142 2.786517 4.232658 6 7 8 9 10 6 C 0.000000 7 H 4.881754 0.000000 8 H 2.182776 4.766378 0.000000 9 H 3.442303 2.439800 2.491971 0.000000 10 C 4.223171 1.080853 4.575303 2.640470 0.000000 11 C 3.673268 4.022919 5.301069 4.656789 2.942409 12 H 2.131019 5.614100 4.305011 5.011739 4.659160 13 H 1.088226 5.940053 2.458327 4.305988 5.309231 14 H 4.604716 3.733406 6.007225 4.933213 2.709160 15 O 4.746942 3.987004 5.904810 4.901841 3.214423 16 O 6.399204 3.259308 6.833258 4.985895 3.165811 17 S 5.145435 3.146960 5.788520 4.318809 2.717358 18 H 4.037752 5.103225 5.929041 5.610086 4.023125 19 H 4.930504 1.795133 5.562635 3.716613 1.081116 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570465 2.494832 0.000000 14 H 1.080994 3.713125 5.562833 0.000000 15 O 2.568757 4.208549 5.632875 2.472747 0.000000 16 O 4.439300 6.432294 7.399607 3.861729 2.593112 17 S 3.450664 5.138331 6.104479 3.170381 1.417804 18 H 1.081589 2.426485 4.756957 1.799281 3.054480 19 H 2.719552 4.937409 6.013434 2.109993 3.061249 16 17 18 19 16 O 0.000000 17 S 1.415271 0.000000 18 H 5.226737 4.201276 0.000000 19 H 2.938954 2.727337 3.745516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257871 0.6448609 0.5674172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8804757099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967770503422E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124255 -0.000118213 -0.000383127 2 6 -0.000037210 0.000043815 0.000019597 3 6 -0.000455956 0.000157053 0.000499364 4 6 -0.000689592 0.000124656 0.000551914 5 6 -0.000645017 -0.000067727 0.000353673 6 6 -0.000189939 -0.000159867 -0.000155760 7 1 -0.000059249 0.000029902 0.000116872 8 1 0.000046878 -0.000010647 -0.000067328 9 1 0.000014749 0.000008976 -0.000005737 10 6 -0.000723792 0.000297910 0.001070800 11 6 -0.001068773 0.000241782 0.000985795 12 1 -0.000078660 -0.000013002 0.000049005 13 1 -0.000005491 -0.000024597 -0.000032121 14 1 -0.000081964 0.000028682 0.000071913 15 8 0.001612944 0.000212695 -0.001235352 16 8 0.000109836 -0.001054772 -0.000263279 17 16 0.002313007 0.000256988 -0.001777808 18 1 -0.000122350 0.000005474 0.000128108 19 1 -0.000063676 0.000040893 0.000073474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313007 RMS 0.000593167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005226074 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 3.76797 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757153 -1.156117 -0.473446 2 6 0 -1.623513 -1.555662 0.136145 3 6 0 -0.675948 -0.597420 0.728480 4 6 0 -1.005689 0.844598 0.603274 5 6 0 -2.251177 1.195724 -0.096475 6 6 0 -3.078975 0.259193 -0.599403 7 1 0 0.702480 -2.087232 1.407500 8 1 0 -3.466485 -1.868811 -0.893057 9 1 0 -1.370941 -2.611309 0.232817 10 6 0 0.444676 -1.040405 1.331397 11 6 0 -0.200751 1.818307 1.067192 12 1 0 -2.471309 2.260055 -0.189199 13 1 0 -4.002292 0.520238 -1.112839 14 1 0 0.728196 1.640799 1.590650 15 8 0 1.590781 1.191024 -0.710067 16 8 0 3.230695 -0.746302 -0.171095 17 16 0 2.061000 -0.145466 -0.692852 18 1 0 -0.409399 2.871312 0.935621 19 1 0 1.130257 -0.408544 1.878450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472063 0.000000 4 C 2.868765 2.522135 1.484528 0.000000 5 C 2.435011 2.831643 2.525325 1.471114 0.000000 6 C 1.456893 2.439897 2.876039 2.467315 1.347322 7 H 4.046480 2.703545 2.140250 3.487155 4.665173 8 H 1.089567 2.133978 3.468849 3.956906 3.391591 9 H 2.130253 1.089738 2.187338 3.494845 3.921320 10 C 3.677303 2.443670 1.347420 2.487360 3.782422 11 C 4.213782 3.778196 2.485211 1.345829 2.438437 12 H 3.439874 3.922283 3.497231 2.186224 1.090805 13 H 2.183887 3.395278 3.962851 3.468412 2.134404 14 H 4.922488 4.226521 2.779313 2.148303 3.452701 15 O 4.946675 4.311849 3.225834 2.930279 3.890650 16 O 6.009467 4.930801 4.011641 4.591031 5.816181 17 S 4.927895 4.031318 3.116942 3.473435 4.555143 18 H 4.870073 4.659543 3.485120 2.138595 2.695360 19 H 4.604589 3.454672 2.149530 2.785445 4.231796 6 7 8 9 10 6 C 0.000000 7 H 4.881882 0.000000 8 H 2.182841 4.766607 0.000000 9 H 3.442347 2.440003 2.492028 0.000000 10 C 4.222921 1.080787 4.575110 2.640280 0.000000 11 C 3.673221 4.023042 5.301172 4.656933 2.942552 12 H 2.130956 5.614383 4.305035 5.011896 4.659208 13 H 1.088245 5.940193 2.458241 4.305972 5.308995 14 H 4.604315 3.732615 6.006788 4.932596 2.708588 15 O 4.763106 4.002516 5.913714 4.911065 3.234255 16 O 6.403625 3.268322 6.828871 4.981611 3.178975 17 S 5.156726 3.166624 5.793366 4.326137 2.740620 18 H 4.038082 5.103538 5.929469 5.610493 4.023384 19 H 4.929834 1.795210 5.562703 3.717024 1.080989 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570474 2.494791 0.000000 14 H 1.080953 3.713243 5.562556 0.000000 15 O 2.600331 4.232577 5.647535 2.497929 0.000000 16 O 4.459305 6.446035 7.403183 3.881301 2.594811 17 S 3.474144 5.155776 6.114169 3.190845 1.416901 18 H 1.081511 2.427001 4.757376 1.799263 3.087455 19 H 2.718195 4.936383 6.012779 2.108148 3.077519 16 17 18 19 16 O 0.000000 17 S 1.414716 0.000000 18 H 5.249975 4.225606 0.000000 19 H 2.954075 2.747196 3.743918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145233 0.6413481 0.5654216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5047132645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995982491588E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120717 -0.000111179 -0.000351828 2 6 -0.000027721 0.000045047 0.000017340 3 6 -0.000424804 0.000152552 0.000458819 4 6 -0.000650563 0.000117185 0.000512318 5 6 -0.000614274 -0.000068872 0.000334559 6 6 -0.000183458 -0.000153311 -0.000133084 7 1 -0.000050858 0.000029002 0.000101271 8 1 0.000045287 -0.000009404 -0.000061584 9 1 0.000014969 0.000009178 -0.000005368 10 6 -0.000647457 0.000292203 0.000947720 11 6 -0.000988518 0.000226565 0.000883381 12 1 -0.000075132 -0.000013565 0.000046709 13 1 -0.000006094 -0.000023607 -0.000027966 14 1 -0.000077506 0.000027488 0.000068597 15 8 0.001528481 0.000208097 -0.001102755 16 8 0.000081560 -0.000986638 -0.000249979 17 16 0.002125945 0.000214303 -0.001618235 18 1 -0.000111394 0.000006123 0.000111190 19 1 -0.000059178 0.000038832 0.000068896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125945 RMS 0.000545248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005304103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 4.03714 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755707 -1.157509 -0.477591 2 6 0 -1.623834 -1.555203 0.136290 3 6 0 -0.680766 -0.595605 0.733966 4 6 0 -1.013309 0.846174 0.609398 5 6 0 -2.258473 1.195035 -0.092456 6 6 0 -3.081338 0.257284 -0.600993 7 1 0 0.695869 -2.083200 1.421045 8 1 0 -3.461040 -1.871120 -0.902282 9 1 0 -1.368794 -2.610357 0.231965 10 6 0 0.437028 -1.036868 1.342536 11 6 0 -0.212583 1.820904 1.077611 12 1 0 -2.481978 2.258879 -0.182521 13 1 0 -4.003721 0.516767 -1.116930 14 1 0 0.717519 1.644336 1.599267 15 8 0 1.604556 1.192793 -0.719699 16 8 0 3.231714 -0.755339 -0.173174 17 16 0 2.070210 -0.144388 -0.700059 18 1 0 -0.425102 2.873639 0.950749 19 1 0 1.122430 -0.402696 1.886915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869188 2.522535 1.484866 0.000000 5 C 2.435167 2.831767 2.525575 1.471305 0.000000 6 C 1.457019 2.439880 2.876157 2.467505 1.347254 7 H 4.046615 2.703774 2.140126 3.487304 4.665367 8 H 1.089540 2.133954 3.469030 3.957303 3.391651 9 H 2.130203 1.089747 2.187376 3.495201 3.921452 10 C 3.677088 2.443533 1.347046 2.487331 3.782370 11 C 4.213915 3.778335 2.485318 1.345543 2.438532 12 H 3.440015 3.922407 3.497484 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468614 2.134358 14 H 4.922090 4.226025 2.778719 2.147713 3.452583 15 O 4.959278 4.325125 3.245645 2.956326 3.913622 16 O 6.008629 4.930710 4.019442 4.604072 5.826888 17 S 4.936131 4.041762 3.134947 3.493419 4.571732 18 H 4.870527 4.659930 3.485400 2.138487 2.695782 19 H 4.604409 3.454696 2.148958 2.784440 4.230977 6 7 8 9 10 6 C 0.000000 7 H 4.881986 0.000000 8 H 2.182900 4.766835 0.000000 9 H 3.442381 2.440213 2.492083 0.000000 10 C 4.222681 1.080728 4.574945 2.640119 0.000000 11 C 3.673197 4.023091 5.301273 4.657040 2.942625 12 H 2.130900 5.614605 4.305057 5.012030 4.659222 13 H 1.088262 5.940311 2.458166 4.305957 5.308767 14 H 4.603951 3.731857 6.006374 4.932001 2.708033 15 O 4.779840 4.017540 5.922936 4.920409 3.253817 16 O 6.408046 3.276471 6.824186 4.976937 3.191693 17 S 5.168133 3.185418 5.798036 4.333177 2.763331 18 H 4.038416 5.103725 5.929872 5.610831 4.023535 19 H 4.929191 1.795295 5.562741 3.717368 1.080879 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570505 2.494750 0.000000 14 H 1.080921 3.713383 5.562306 0.000000 15 O 2.631890 4.257330 5.662824 2.523556 0.000000 16 O 4.479361 6.460021 7.406784 3.901431 2.596449 17 S 3.497660 5.173582 6.124014 3.211885 1.416076 18 H 1.081439 2.427544 4.757800 1.799262 3.120121 19 H 2.716915 4.935413 6.012148 2.106427 3.093941 16 17 18 19 16 O 0.000000 17 S 1.414200 0.000000 18 H 5.273043 4.249733 0.000000 19 H 2.969411 2.767209 3.742410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035316 0.6378495 0.5633997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1321674698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102193197959E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114924 -0.000104352 -0.000319716 2 6 -0.000018378 0.000045698 0.000013590 3 6 -0.000393454 0.000147414 0.000418729 4 6 -0.000611482 0.000110489 0.000473417 5 6 -0.000582017 -0.000069194 0.000312932 6 6 -0.000177546 -0.000146866 -0.000111696 7 1 -0.000043729 0.000027955 0.000087938 8 1 0.000043191 -0.000008312 -0.000055726 9 1 0.000015197 0.000009344 -0.000005331 10 6 -0.000580282 0.000283796 0.000840377 11 6 -0.000917825 0.000212968 0.000796131 12 1 -0.000071274 -0.000013933 0.000043831 13 1 -0.000006701 -0.000022639 -0.000024080 14 1 -0.000073474 0.000026389 0.000065305 15 8 0.001449536 0.000202282 -0.000986396 16 8 0.000055782 -0.000921517 -0.000236435 17 16 0.001954717 0.000177345 -0.001474680 18 1 -0.000102139 0.000006453 0.000097358 19 1 -0.000055048 0.000036680 0.000064453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954717 RMS 0.000501864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005444277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 4.30631 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754232 -1.158927 -0.481664 2 6 0 -1.624052 -1.554697 0.136398 3 6 0 -0.685602 -0.593693 0.739390 4 6 0 -1.021084 0.847768 0.615524 5 6 0 -2.265942 1.194293 -0.088385 6 6 0 -3.083831 0.255288 -0.602448 7 1 0 0.689681 -2.078964 1.433838 8 1 0 -3.455498 -1.873494 -0.911385 9 1 0 -1.366431 -2.609329 0.231024 10 6 0 0.429591 -1.033153 1.353281 11 6 0 -0.224510 1.823578 1.087840 12 1 0 -2.492934 2.257610 -0.175759 13 1 0 -4.005348 0.513154 -1.120774 14 1 0 0.706477 1.648072 1.608221 15 8 0 1.618728 1.194680 -0.729066 16 8 0 3.232585 -0.764525 -0.175287 17 16 0 2.079388 -0.143396 -0.707205 18 1 0 -0.440764 2.875988 0.965224 19 1 0 1.114494 -0.396761 1.895506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435311 2.831872 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467674 1.347195 7 H 4.046746 2.703991 2.140021 3.487422 4.665521 8 H 1.089514 2.133934 3.469189 3.957662 3.391708 9 H 2.130159 1.089757 2.187407 3.495514 3.921566 10 C 3.676896 2.443412 1.346715 2.487288 3.782302 11 C 4.214045 3.778453 2.485402 1.345295 2.438637 12 H 3.440143 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468794 2.134317 14 H 4.921724 4.225560 2.778176 2.147184 3.452486 15 O 4.972268 4.338632 3.265667 2.982764 3.937148 16 O 6.007611 4.930359 4.027158 4.617203 5.837664 17 S 4.944294 4.052025 3.152867 3.513537 4.588490 18 H 4.870950 4.660268 3.485632 2.138396 2.696195 19 H 4.604223 3.454694 2.148425 2.783504 4.230203 6 7 8 9 10 6 C 0.000000 7 H 4.882069 0.000000 8 H 2.182954 4.767054 0.000000 9 H 3.442407 2.440419 2.492138 0.000000 10 C 4.222451 1.080675 4.574801 2.639978 0.000000 11 C 3.673190 4.023095 5.301370 4.657121 2.942655 12 H 2.130849 5.614777 4.305078 5.012143 4.659210 13 H 1.088278 5.940406 2.458102 4.305942 5.308549 14 H 4.603623 3.731151 6.005987 4.931438 2.707513 15 O 4.797140 4.032125 5.932512 4.929851 3.273141 16 O 6.412456 3.283807 6.819245 4.971854 3.203975 17 S 5.179648 3.203400 5.802576 4.339904 2.785516 18 H 4.038746 5.103827 5.930249 5.611114 4.023616 19 H 4.928577 1.795385 5.562751 3.717653 1.080784 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570550 2.494710 0.000000 14 H 1.080896 3.713536 5.562081 0.000000 15 O 2.663492 4.282725 5.678745 2.549643 0.000000 16 O 4.499474 6.474169 7.410404 3.922085 2.598017 17 S 3.521238 5.191665 6.134012 3.233487 1.415320 18 H 1.081373 2.428093 4.758217 1.799273 3.152606 19 H 2.715725 4.934507 6.011545 2.104840 3.110517 16 17 18 19 16 O 0.000000 17 S 1.413719 0.000000 18 H 5.295998 4.273741 0.000000 19 H 2.984919 2.787349 3.741007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928059 0.6343692 0.5613539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7629412724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104584259872E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107652 -0.000097815 -0.000288101 2 6 -0.000009564 0.000045852 0.000009239 3 6 -0.000362936 0.000141813 0.000380404 4 6 -0.000573188 0.000104387 0.000436157 5 6 -0.000549052 -0.000068806 0.000290003 6 6 -0.000171944 -0.000140644 -0.000092143 7 1 -0.000037698 0.000026849 0.000076604 8 1 0.000040769 -0.000007373 -0.000050009 9 1 0.000015385 0.000009480 -0.000005477 10 6 -0.000521384 0.000273747 0.000747151 11 6 -0.000855035 0.000200203 0.000721734 12 1 -0.000067226 -0.000014101 0.000040600 13 1 -0.000007256 -0.000021697 -0.000020545 14 1 -0.000069818 0.000025293 0.000062140 15 8 0.001375333 0.000195517 -0.000884622 16 8 0.000032230 -0.000859971 -0.000223011 17 16 0.001799225 0.000146236 -0.001346336 18 1 -0.000094199 0.000006510 0.000086004 19 1 -0.000051296 0.000034518 0.000060210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799225 RMS 0.000462729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005628187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 4.57549 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752747 -1.160369 -0.485630 2 6 0 -1.624163 -1.554148 0.136456 3 6 0 -0.690430 -0.591694 0.744723 4 6 0 -1.028984 0.849378 0.621625 5 6 0 -2.273548 1.193499 -0.084302 6 6 0 -3.086453 0.253210 -0.603761 7 1 0 0.683888 -2.074549 1.445941 8 1 0 -3.449911 -1.875926 -0.920287 9 1 0 -1.363846 -2.608226 0.229970 10 6 0 0.422353 -1.029281 1.363655 11 6 0 -0.236546 1.826322 1.097921 12 1 0 -2.504107 2.256252 -0.169005 13 1 0 -4.007176 0.509405 -1.124354 14 1 0 0.695078 1.651990 1.617514 15 8 0 1.633283 1.196679 -0.738183 16 8 0 3.233296 -0.773842 -0.177421 17 16 0 2.088526 -0.142484 -0.714292 18 1 0 -0.456436 2.878359 0.979166 19 1 0 1.106462 -0.390753 1.904206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869922 2.523205 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 4.046869 2.704194 2.139934 3.487517 4.665641 8 H 1.089489 2.133918 3.469329 3.957987 3.391764 9 H 2.130122 1.089766 2.187432 3.495790 3.921663 10 C 3.676724 2.443303 1.346420 2.487237 3.782224 11 C 4.214169 3.778555 2.485471 1.345079 2.438749 12 H 3.440257 3.922596 3.497874 2.186408 1.090769 13 H 2.183966 3.395092 3.963164 3.468955 2.134281 14 H 4.921389 4.225131 2.777682 2.146712 3.452410 15 O 4.985651 4.352355 3.285868 3.009545 3.961174 16 O 6.006422 4.929737 4.034743 4.630372 5.848456 17 S 4.952404 4.062097 3.170664 3.533742 4.605370 18 H 4.871344 4.660564 3.485826 2.138320 2.696593 19 H 4.604033 3.454669 2.147929 2.782636 4.229478 6 7 8 9 10 6 C 0.000000 7 H 4.882132 0.000000 8 H 2.183004 4.767261 0.000000 9 H 3.442426 2.440617 2.492192 0.000000 10 C 4.222230 1.080628 4.574672 2.639852 0.000000 11 C 3.673197 4.023073 5.301464 4.657184 2.942658 12 H 2.130802 5.614909 4.305097 5.012238 4.659179 13 H 1.088294 5.940481 2.458046 4.305928 5.308340 14 H 4.603328 3.730503 6.005627 4.930912 2.707035 15 O 4.814988 4.046317 5.942467 4.939373 3.292259 16 O 6.416839 3.290384 6.814081 4.966352 3.215830 17 S 5.191262 3.220635 5.807025 4.346308 2.807206 18 H 4.039066 5.103872 5.930601 5.611355 4.023649 19 H 4.927993 1.795479 5.562736 3.717886 1.080703 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570605 2.494671 0.000000 14 H 1.080876 3.713700 5.561882 0.000000 15 O 2.695179 4.308672 5.695283 2.576208 0.000000 16 O 4.519641 6.488400 7.414030 3.943222 2.599509 17 S 3.544894 5.209947 6.144160 3.255634 1.414628 18 H 1.081311 2.428635 4.758623 1.799293 3.185005 19 H 2.714625 4.933664 6.010969 2.103384 3.127251 16 17 18 19 16 O 0.000000 17 S 1.413273 0.000000 18 H 5.318871 4.297688 0.000000 19 H 3.000558 2.807600 3.739711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823377 0.6309104 0.5592874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3971506299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106791770250E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099634 -0.000091623 -0.000257964 2 6 -0.000001652 0.000045575 0.000005046 3 6 -0.000333945 0.000135865 0.000344738 4 6 -0.000536255 0.000098712 0.000401202 5 6 -0.000516057 -0.000067837 0.000266780 6 6 -0.000166334 -0.000134655 -0.000074857 7 1 -0.000032607 0.000025731 0.000066996 8 1 0.000038176 -0.000006574 -0.000044603 9 1 0.000015480 0.000009590 -0.000005675 10 6 -0.000469865 0.000262689 0.000666412 11 6 -0.000798681 0.000187855 0.000657944 12 1 -0.000063110 -0.000014082 0.000037224 13 1 -0.000007709 -0.000020780 -0.000017411 14 1 -0.000066470 0.000024152 0.000059111 15 8 0.001305208 0.000188065 -0.000795616 16 8 0.000010629 -0.000802119 -0.000209998 17 16 0.001658731 0.000120699 -0.001232129 18 1 -0.000087271 0.000006349 0.000076608 19 1 -0.000047901 0.000032389 0.000056193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658731 RMS 0.000427480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005843934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 4.84466 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751271 -1.161832 -0.489461 2 6 0 -1.624166 -1.553558 0.136460 3 6 0 -0.695233 -0.589618 0.749947 4 6 0 -1.036983 0.851000 0.627682 5 6 0 -2.281256 1.192656 -0.080245 6 6 0 -3.089196 0.251055 -0.604929 7 1 0 0.678456 -2.069978 1.457416 8 1 0 -3.444321 -1.878410 -0.928929 9 1 0 -1.361043 -2.607053 0.228793 10 6 0 0.415302 -1.025275 1.373686 11 6 0 -0.248695 1.829127 1.107889 12 1 0 -2.515432 2.254811 -0.162332 13 1 0 -4.009198 0.505531 -1.127669 14 1 0 0.683337 1.656067 1.627145 15 8 0 1.648201 1.198783 -0.747064 16 8 0 3.233835 -0.783271 -0.179569 17 16 0 2.097622 -0.141641 -0.721327 18 1 0 -0.472148 2.880747 0.992670 19 1 0 1.098346 -0.384683 1.913002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523487 1.485639 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046985 2.704382 2.139860 3.487593 4.665735 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130090 1.089775 2.187453 3.496035 3.921745 10 C 3.676568 2.443204 1.346157 2.487180 3.782137 11 C 4.214291 3.778645 2.485527 1.344890 2.438865 12 H 3.440361 3.922666 3.498021 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134249 14 H 4.921088 4.224738 2.777235 2.146290 3.452353 15 O 4.999422 4.366278 3.306222 3.036626 3.985639 16 O 6.005067 4.928833 4.042163 4.643531 5.859213 17 S 4.960475 4.071979 3.188318 3.553999 4.622327 18 H 4.871710 4.660827 3.485988 2.138254 2.696974 19 H 4.603840 3.454627 2.147469 2.781832 4.228799 6 7 8 9 10 6 C 0.000000 7 H 4.882178 0.000000 8 H 2.183051 4.767455 0.000000 9 H 3.442439 2.440803 2.492245 0.000000 10 C 4.222019 1.080586 4.574557 2.639736 0.000000 11 C 3.673214 4.023034 5.301554 4.657233 2.942644 12 H 2.130759 5.615007 4.305116 5.012316 4.659133 13 H 1.088310 5.940539 2.457998 4.305913 5.308139 14 H 4.603066 3.729913 6.005298 4.930423 2.706600 15 O 4.833355 4.060165 5.952812 4.948963 3.311202 16 O 6.421174 3.296255 6.808718 4.960428 3.227274 17 S 5.202965 3.237196 5.811419 4.352396 2.828443 18 H 4.039374 5.103877 5.930930 5.611559 4.023649 19 H 4.927438 1.795574 5.562699 3.718076 1.080633 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570668 2.494633 0.000000 14 H 1.080861 3.713871 5.561709 0.000000 15 O 2.726977 4.335083 5.712409 2.603256 0.000000 16 O 4.539844 6.502638 7.417643 3.964798 2.600927 17 S 3.568636 5.228357 6.154445 3.278304 1.413993 18 H 1.081255 2.429163 4.759014 1.799318 3.217384 19 H 2.713610 4.932882 6.010421 2.102049 3.144146 16 17 18 19 16 O 0.000000 17 S 1.412859 0.000000 18 H 5.341674 4.321612 0.000000 19 H 3.016295 2.827951 3.738515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721159 0.6274763 0.5572035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0349159873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000480 0.000128 0.000403 Rot= 1.000000 -0.000035 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833894249E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091459 -0.000085803 -0.000229962 2 6 0.000005070 0.000044918 0.000001556 3 6 -0.000306957 0.000129647 0.000312319 4 6 -0.000501027 0.000093328 0.000368918 5 6 -0.000483581 -0.000066438 0.000244047 6 6 -0.000160419 -0.000128849 -0.000060088 7 1 -0.000028322 0.000024616 0.000058863 8 1 0.000035547 -0.000005893 -0.000039618 9 1 0.000015447 0.000009665 -0.000005825 10 6 -0.000424827 0.000250999 0.000596609 11 6 -0.000747498 0.000175727 0.000602726 12 1 -0.000059021 -0.000013906 0.000033855 13 1 -0.000008017 -0.000019880 -0.000014708 14 1 -0.000063360 0.000022952 0.000056182 15 8 0.001238622 0.000180157 -0.000717551 16 8 -0.000009236 -0.000747826 -0.000197613 17 16 0.001532078 0.000100252 -0.001130861 18 1 -0.000081122 0.000006030 0.000068732 19 1 -0.000044834 0.000030305 0.000052419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532078 RMS 0.000395713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006091329 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.11384 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749813 -1.163316 -0.493143 2 6 0 -1.624068 -1.552932 0.136413 3 6 0 -0.700001 -0.587475 0.755059 4 6 0 -1.045058 0.852630 0.633682 5 6 0 -2.289033 1.191768 -0.076241 6 6 0 -3.092047 0.248830 -0.605961 7 1 0 0.673352 -2.065275 1.468327 8 1 0 -3.438756 -1.880940 -0.937279 9 1 0 -1.358038 -2.605814 0.227502 10 6 0 0.408422 -1.021155 1.383407 11 6 0 -0.260954 1.831978 1.117770 12 1 0 -2.526851 2.253293 -0.155797 13 1 0 -4.011395 0.501540 -1.130734 14 1 0 0.671273 1.660277 1.637103 15 8 0 1.663461 1.200986 -0.755722 16 8 0 3.234189 -0.792796 -0.181723 17 16 0 2.106675 -0.140855 -0.728320 18 1 0 -0.487911 2.883145 1.005809 19 1 0 1.090157 -0.378565 1.921884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472661 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.047092 2.704557 2.139799 3.487655 4.665805 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089784 2.187469 3.496252 3.921816 10 C 3.676425 2.443112 1.345921 2.487119 3.782045 11 C 4.214409 3.778724 2.485573 1.344724 2.438983 12 H 3.440455 3.922723 3.498142 2.186514 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.920818 4.224378 2.776830 2.145912 3.452312 15 O 5.013567 4.380390 3.326711 3.063964 4.010485 16 O 6.003544 4.927644 4.049391 4.656637 5.869889 17 S 4.968522 4.081687 3.205825 3.574281 4.639325 18 H 4.872054 4.661060 3.486124 2.138196 2.697337 19 H 4.603646 3.454571 2.147042 2.781088 4.228164 6 7 8 9 10 6 C 0.000000 7 H 4.882210 0.000000 8 H 2.183094 4.767636 0.000000 9 H 3.442447 2.440978 2.492298 0.000000 10 C 4.221816 1.080549 4.574451 2.639629 0.000000 11 C 3.673241 4.022983 5.301643 4.657270 2.942616 12 H 2.130720 5.615078 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307946 14 H 4.602836 3.729373 6.004998 4.929971 2.706202 15 O 4.852205 4.073716 5.963544 4.958620 3.330001 16 O 6.425436 3.301477 6.803170 4.954094 3.238324 17 S 5.214742 3.253162 5.815786 4.358194 2.849277 18 H 4.039671 5.103853 5.931238 5.611734 4.023624 19 H 4.926911 1.795670 5.562643 3.718229 1.080574 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570738 2.494597 0.000000 14 H 1.080849 3.714048 5.561562 0.000000 15 O 2.758894 4.361877 5.730083 2.630779 0.000000 16 O 4.560059 6.516817 7.421214 3.986757 2.602273 17 S 3.592462 5.246836 6.164851 3.301467 1.413409 18 H 1.081202 2.429674 4.759390 1.799346 3.249778 19 H 2.712673 4.932157 6.009900 2.100819 3.161207 16 17 18 19 16 O 0.000000 17 S 1.412474 0.000000 18 H 5.364402 4.345533 0.000000 19 H 3.032098 2.848402 3.737412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621266 0.6240692 0.5551059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6763467749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726626374E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083556 -0.000080350 -0.000204450 2 6 0.000010461 0.000043932 -0.000000905 3 6 -0.000282219 0.000123206 0.000283391 4 6 -0.000467692 0.000088110 0.000339450 5 6 -0.000451999 -0.000064744 0.000222324 6 6 -0.000153997 -0.000123168 -0.000047892 7 1 -0.000024724 0.000023508 0.000051982 8 1 0.000032984 -0.000005302 -0.000035108 9 1 0.000015261 0.000009697 -0.000005859 10 6 -0.000385483 0.000238888 0.000536362 11 6 -0.000700433 0.000163767 0.000554309 12 1 -0.000055034 -0.000013609 0.000030608 13 1 -0.000008150 -0.000018992 -0.000012439 14 1 -0.000060424 0.000021698 0.000053307 15 8 0.001175124 0.000171998 -0.000648668 16 8 -0.000027567 -0.000696812 -0.000186030 17 16 0.001417964 0.000084298 -0.001041302 18 1 -0.000075567 0.000005602 0.000062027 19 1 -0.000042061 0.000028273 0.000048894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417964 RMS 0.000367025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006372448 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.38301 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748380 -1.164818 -0.496668 2 6 0 -1.623879 -1.552274 0.136329 3 6 0 -0.704729 -0.585278 0.760063 4 6 0 -1.053191 0.854262 0.639622 5 6 0 -2.296851 1.190836 -0.072310 6 6 0 -3.094990 0.246540 -0.606870 7 1 0 0.668539 -2.060460 1.478740 8 1 0 -3.433238 -1.883510 -0.945320 9 1 0 -1.354853 -2.604516 0.226119 10 6 0 0.401695 -1.016941 1.392853 11 6 0 -0.273311 1.834860 1.127582 12 1 0 -2.538315 2.251704 -0.149439 13 1 0 -4.013743 0.497446 -1.133577 14 1 0 0.658913 1.664591 1.647370 15 8 0 1.679036 1.203283 -0.764165 16 8 0 3.234345 -0.802399 -0.183880 17 16 0 2.115686 -0.140112 -0.735284 18 1 0 -0.503725 2.885542 1.018637 19 1 0 1.081901 -0.372414 1.930847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870803 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704719 2.139749 3.487704 4.665857 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089793 2.187482 3.496445 3.921877 10 C 3.676293 2.443028 1.345708 2.487056 3.781948 11 C 4.214526 3.778795 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469355 2.134196 14 H 4.920580 4.224051 2.776462 2.145574 3.452287 15 O 5.028069 4.394683 3.347321 3.091521 4.035654 16 O 6.001849 4.926174 4.056411 4.669651 5.880439 17 S 4.976555 4.091241 3.223193 3.594569 4.656333 18 H 4.872375 4.661268 3.486238 2.138145 2.697683 19 H 4.603454 3.454506 2.146647 2.780398 4.227571 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441141 2.492349 0.000000 10 C 4.221621 1.080516 4.574353 2.639531 0.000000 11 C 3.673276 4.022923 5.301729 4.657298 2.942578 12 H 2.130684 5.615126 4.305149 5.012435 4.659009 13 H 1.088339 5.940610 2.457921 4.305884 5.307759 14 H 4.602636 3.728878 6.004728 4.929552 2.705837 15 O 4.871491 4.087022 5.974651 4.968348 3.348690 16 O 6.429593 3.306112 6.797444 4.947369 3.249003 17 S 5.226579 3.268619 5.820146 4.363739 2.869766 18 H 4.039957 5.103806 5.931528 5.611883 4.023580 19 H 4.926411 1.795764 5.562573 3.718352 1.080524 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570815 2.494562 0.000000 14 H 1.080839 3.714228 5.561439 0.000000 15 O 2.790924 4.388978 5.748252 2.658751 0.000000 16 O 4.580253 6.530876 7.424709 4.009035 2.603551 17 S 3.616364 5.265332 6.175355 3.325083 1.412872 18 H 1.081153 2.430166 4.759753 1.799376 3.282199 19 H 2.711806 4.931485 6.009404 2.099682 3.178440 16 17 18 19 16 O 0.000000 17 S 1.412115 0.000000 18 H 5.387033 4.369455 0.000000 19 H 3.047945 2.868959 3.736390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523531 0.6206910 0.5529982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3215323524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112483893135E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076216 -0.000075259 -0.000181557 2 6 0.000014459 0.000042647 -0.000002212 3 6 -0.000259787 0.000116564 0.000257981 4 6 -0.000436298 0.000082988 0.000312732 5 6 -0.000421590 -0.000062875 0.000201932 6 6 -0.000146950 -0.000117548 -0.000038169 7 1 -0.000021719 0.000022407 0.000046174 8 1 0.000030556 -0.000004776 -0.000031081 9 1 0.000014913 0.000009676 -0.000005743 10 6 -0.000351157 0.000226488 0.000484458 11 6 -0.000656631 0.000151983 0.000511203 12 1 -0.000051192 -0.000013224 0.000027553 13 1 -0.000008097 -0.000018106 -0.000010586 14 1 -0.000057598 0.000020401 0.000050436 15 8 0.001114340 0.000163754 -0.000587364 16 8 -0.000044518 -0.000648767 -0.000175372 17 16 0.001315067 0.000072248 -0.000962227 18 1 -0.000070465 0.000005110 0.000056216 19 1 -0.000039551 0.000026291 0.000045626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315067 RMS 0.000341033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006697662 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.65219 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746975 -1.166337 -0.500038 2 6 0 -1.623613 -1.551591 0.136223 3 6 0 -0.709419 -0.583040 0.764974 4 6 0 -1.061365 0.855887 0.645500 5 6 0 -2.304685 1.189863 -0.068467 6 6 0 -3.098003 0.244192 -0.607678 7 1 0 0.663978 -2.055557 1.488724 8 1 0 -3.427774 -1.886113 -0.953055 9 1 0 -1.351518 -2.603166 0.224676 10 6 0 0.395100 -1.012655 1.402063 11 6 0 -0.285751 1.837757 1.137331 12 1 0 -2.549783 2.250050 -0.143283 13 1 0 -4.016210 0.493259 -1.136236 14 1 0 0.646292 1.668979 1.657914 15 8 0 1.694901 1.205671 -0.772398 16 8 0 3.234291 -0.812066 -0.186036 17 16 0 2.124659 -0.139396 -0.742236 18 1 0 -0.519577 2.887925 1.031186 19 1 0 1.073580 -0.366246 1.939893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.047281 2.704869 2.139706 3.487742 4.665893 8 H 1.089399 2.133877 3.469737 3.959019 3.391969 9 H 2.130020 1.089802 2.187492 3.496617 3.921929 10 C 3.676171 2.442950 1.345516 2.486991 3.781849 11 C 4.214639 3.778859 2.485639 1.344449 2.439224 12 H 3.440620 3.922804 3.498324 2.186609 1.090719 13 H 2.184025 3.394861 3.963317 3.469465 2.134175 14 H 4.920369 4.223752 2.776127 2.145272 3.452276 15 O 5.042902 4.409152 3.368048 3.119260 4.061091 16 O 5.999970 4.924427 4.063215 4.682540 5.890823 17 S 4.984585 4.100674 3.240447 3.614851 4.673327 18 H 4.872678 4.661454 3.486331 2.138099 2.698011 19 H 4.603265 3.454434 2.146280 2.779758 4.227016 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441294 2.492399 0.000000 10 C 4.221432 1.080487 4.574262 2.639439 0.000000 11 C 3.673318 4.022855 5.301814 4.657316 2.942531 12 H 2.130651 5.615155 4.305165 5.012478 4.658935 13 H 1.088353 5.940626 2.457890 4.305869 5.307578 14 H 4.602463 3.728420 6.004486 4.929162 2.705498 15 O 4.891165 4.100133 5.986114 4.978158 3.367303 16 O 6.433616 3.310227 6.791539 4.940280 3.259340 17 S 5.238458 3.283663 5.824515 4.369083 2.889978 18 H 4.040233 5.103740 5.931801 5.612010 4.023519 19 H 4.925937 1.795856 5.562493 3.718451 1.080482 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570897 2.494529 0.000000 14 H 1.080831 3.714411 5.561341 0.000000 15 O 2.823044 4.416317 5.766861 2.687127 0.000000 16 O 4.600386 6.544761 7.428089 4.031560 2.604766 17 S 3.640327 5.283806 6.185932 3.349106 1.412376 18 H 1.081108 2.430638 4.760103 1.799407 3.314635 19 H 2.711000 4.930861 6.008933 2.098626 3.195854 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 5.409536 4.393367 0.000000 19 H 3.063821 2.889643 3.735442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427767 0.6173433 0.5508839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9705332307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114117733343E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069589 -0.000070514 -0.000161239 2 6 0.000017113 0.000041092 -0.000002379 3 6 -0.000239623 0.000109748 0.000235929 4 6 -0.000406798 0.000077882 0.000288572 5 6 -0.000392507 -0.000060931 0.000183011 6 6 -0.000139282 -0.000111940 -0.000030696 7 1 -0.000019226 0.000021303 0.000041284 8 1 0.000028307 -0.000004296 -0.000027522 9 1 0.000014418 0.000009592 -0.000005474 10 6 -0.000321269 0.000213881 0.000439852 11 6 -0.000615402 0.000140436 0.000472198 12 1 -0.000047522 -0.000012786 0.000024727 13 1 -0.000007869 -0.000017220 -0.000009103 14 1 -0.000054837 0.000019083 0.000047538 15 8 0.001055959 0.000155606 -0.000532230 16 8 -0.000060237 -0.000603375 -0.000165743 17 16 0.001222174 0.000063485 -0.000892429 18 1 -0.000065714 0.000004587 0.000051086 19 1 -0.000037275 0.000024366 0.000042617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222174 RMS 0.000317387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007077632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.92137 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745596 -1.167872 -0.503256 2 6 0 -1.623286 -1.550888 0.136118 3 6 0 -0.714077 -0.580773 0.769811 4 6 0 -1.069568 0.857499 0.651319 5 6 0 -2.312514 1.188850 -0.064721 6 6 0 -3.101066 0.241793 -0.608405 7 1 0 0.659625 -2.050591 1.498352 8 1 0 -3.422369 -1.888743 -0.960496 9 1 0 -1.348068 -2.601773 0.223211 10 6 0 0.388611 -1.008318 1.411082 11 6 0 -0.298252 1.840655 1.147015 12 1 0 -2.561221 2.248336 -0.137345 13 1 0 -4.018760 0.488994 -1.138753 14 1 0 0.633448 1.673415 1.668693 15 8 0 1.711028 1.208147 -0.780418 16 8 0 3.234013 -0.821781 -0.188193 17 16 0 2.133600 -0.138690 -0.749195 18 1 0 -0.535442 2.890284 1.043470 19 1 0 1.065193 -0.360080 1.949030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472217 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.047365 2.705008 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921974 10 C 3.676058 2.442877 1.345341 2.486925 3.781748 11 C 4.214750 3.778915 2.485661 1.344336 2.439345 12 H 3.440692 3.922832 3.498390 2.186653 1.090707 13 H 2.184035 3.394807 3.963326 3.469566 2.134155 14 H 4.920184 4.223478 2.775820 2.145002 3.452277 15 O 5.058041 4.423795 3.388891 3.147147 4.086744 16 O 5.997898 4.922411 4.069800 4.695271 5.901004 17 S 4.992620 4.110021 3.257618 3.635122 4.690287 18 H 4.872963 4.661620 3.486408 2.138057 2.698324 19 H 4.603080 3.454359 2.145941 2.779164 4.226497 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441437 2.492448 0.000000 10 C 4.221250 1.080461 4.574177 2.639354 0.000000 11 C 3.673367 4.022780 5.301898 4.657326 2.942475 12 H 2.130620 5.615169 4.305180 5.012514 4.658855 13 H 1.088366 5.940631 2.457863 4.305855 5.307403 14 H 4.602316 3.727992 6.004270 4.928798 2.705181 15 O 4.911178 4.113103 5.997909 4.988068 3.385879 16 O 6.437468 3.313893 6.785447 4.932858 3.269372 17 S 5.250363 3.298399 5.828904 4.374284 2.909989 18 H 4.040497 5.103660 5.932059 5.612118 4.023445 19 H 4.925488 1.795946 5.562406 3.718529 1.080446 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570985 2.494498 0.000000 14 H 1.080825 3.714595 5.561263 0.000000 15 O 2.855218 4.443833 5.785849 2.715842 0.000000 16 O 4.620416 6.558426 7.431313 4.054253 2.605921 17 S 3.664331 5.302226 6.196554 3.373479 1.411918 18 H 1.081065 2.431091 4.760441 1.799438 3.347055 19 H 2.710248 4.930281 6.008486 2.097641 3.213460 16 17 18 19 16 O 0.000000 17 S 1.411469 0.000000 18 H 5.431870 4.417252 0.000000 19 H 3.079720 2.910485 3.734560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333773 0.6140271 0.5487663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6233769323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638534298E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063709 -0.000066087 -0.000143342 2 6 0.000018554 0.000039294 -0.000001524 3 6 -0.000221593 0.000102778 0.000216946 4 6 -0.000379103 0.000072757 0.000266682 5 6 -0.000364818 -0.000058974 0.000165584 6 6 -0.000131074 -0.000106345 -0.000025159 7 1 -0.000017180 0.000020190 0.000037187 8 1 0.000026252 -0.000003845 -0.000024390 9 1 0.000013791 0.000009440 -0.000005061 10 6 -0.000295344 0.000201136 0.000401649 11 6 -0.000576218 0.000129194 0.000436335 12 1 -0.000044037 -0.000012319 0.000022143 13 1 -0.000007486 -0.000016331 -0.000007942 14 1 -0.000052100 0.000017763 0.000044599 15 8 0.000999765 0.000147661 -0.000482086 16 8 -0.000074818 -0.000560398 -0.000157200 17 16 0.001138153 0.000057530 -0.000830784 18 1 -0.000061234 0.000004060 0.000046478 19 1 -0.000035219 0.000022497 0.000039883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138153 RMS 0.000295786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007531135 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.19055 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744242 -1.169420 -0.506333 2 6 0 -1.622915 -1.550174 0.136033 3 6 0 -0.718712 -0.578493 0.774600 4 6 0 -1.077786 0.859088 0.657083 5 6 0 -2.320317 1.187797 -0.061076 6 6 0 -3.104155 0.239349 -0.609076 7 1 0 0.655431 -2.045584 1.507703 8 1 0 -3.417020 -1.891393 -0.967663 9 1 0 -1.344538 -2.600347 0.221767 10 6 0 0.382200 -1.003953 1.419961 11 6 0 -0.310789 1.843538 1.156623 12 1 0 -2.572601 2.246565 -0.131629 13 1 0 -4.021359 0.484664 -1.141172 14 1 0 0.620427 1.677873 1.679654 15 8 0 1.727392 1.210711 -0.788218 16 8 0 3.233500 -0.831530 -0.190356 17 16 0 2.142517 -0.137977 -0.756183 18 1 0 -0.551292 2.892607 1.055491 19 1 0 1.056730 -0.353935 1.958276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.047441 2.705137 2.139641 3.487794 4.665929 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187505 3.496905 3.922012 10 C 3.675952 2.442808 1.345182 2.486858 3.781645 11 C 4.214859 3.778963 2.485675 1.344235 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394754 3.963327 3.469659 2.134138 14 H 4.920022 4.223226 2.775537 2.144759 3.452288 15 O 5.073459 4.438613 3.409850 3.175147 4.112567 16 O 5.995615 4.920137 4.076168 4.707816 5.910946 17 S 5.000671 4.119324 3.274749 3.655381 4.707201 18 H 4.873231 4.661768 3.486468 2.138019 2.698620 19 H 4.602901 3.454281 2.145626 2.778612 4.226011 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768235 0.000000 9 H 3.442445 2.441571 2.492497 0.000000 10 C 4.221074 1.080438 4.574098 2.639274 0.000000 11 C 3.673420 4.022699 5.301979 4.657329 2.942412 12 H 2.130592 5.615171 4.305194 5.012543 4.658771 13 H 1.088379 5.940627 2.457840 4.305840 5.307232 14 H 4.602190 3.727589 6.004076 4.928457 2.704882 15 O 4.931479 4.125992 6.010011 4.998099 3.404458 16 O 6.441117 3.317193 6.779155 4.925139 3.279140 17 S 5.262280 3.312939 5.833322 4.379407 2.929886 18 H 4.040752 5.103567 5.932302 5.612208 4.023360 19 H 4.925063 1.796032 5.562314 3.718591 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.633974 0.000000 13 H 4.571076 2.494469 0.000000 14 H 1.080819 3.714780 5.561204 0.000000 15 O 2.887397 4.471469 5.805158 2.744814 0.000000 16 O 4.640294 6.571828 7.434339 4.077032 2.607019 17 S 3.688352 5.320568 6.207195 3.398142 1.411494 18 H 1.081024 2.431525 4.760765 1.799467 3.379413 19 H 2.709547 4.929741 6.008062 2.096720 3.231275 16 17 18 19 16 O 0.000000 17 S 1.411177 0.000000 18 H 5.453987 4.441081 0.000000 19 H 3.095650 2.931529 3.733736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241339 0.6107430 0.5466483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2800572844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117055298635E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058545 -0.000061971 -0.000127630 2 6 0.000018947 0.000037277 0.000000168 3 6 -0.000205523 0.000095666 0.000200728 4 6 -0.000353090 0.000067586 0.000246727 5 6 -0.000338560 -0.000057062 0.000149618 6 6 -0.000122462 -0.000100758 -0.000021225 7 1 -0.000015531 0.000019065 0.000033779 8 1 0.000024395 -0.000003413 -0.000021646 9 1 0.000013061 0.000009220 -0.000004538 10 6 -0.000272977 0.000188314 0.000369087 11 6 -0.000538690 0.000118340 0.000402875 12 1 -0.000040743 -0.000011838 0.000019796 13 1 -0.000006979 -0.000015443 -0.000007044 14 1 -0.000049359 0.000016454 0.000041620 15 8 0.000945599 0.000140061 -0.000435975 16 8 -0.000088394 -0.000519616 -0.000149799 17 16 0.001062098 0.000053880 -0.000776223 18 1 -0.000056971 0.000003556 0.000042269 19 1 -0.000033365 0.000020682 0.000037411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062098 RMS 0.000275977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008063026 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.45973 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742907 -1.170981 -0.509280 2 6 0 -1.622518 -1.549457 0.135993 3 6 0 -0.723337 -0.576213 0.779366 4 6 0 -1.086010 0.860645 0.662795 5 6 0 -2.328079 1.186705 -0.057536 6 6 0 -3.107251 0.236864 -0.609712 7 1 0 0.651343 -2.040562 1.516857 8 1 0 -3.411722 -1.894059 -0.974581 9 1 0 -1.340965 -2.598900 0.220382 10 6 0 0.375833 -0.999584 1.428753 11 6 0 -0.323332 1.846393 1.166137 12 1 0 -2.583898 2.244741 -0.126137 13 1 0 -4.023972 0.480279 -1.143534 14 1 0 0.607280 1.682327 1.690735 15 8 0 1.743969 1.213366 -0.795783 16 8 0 3.232737 -0.841302 -0.192530 17 16 0 2.151420 -0.137237 -0.763224 18 1 0 -0.567088 2.894883 1.067234 19 1 0 1.048175 -0.347832 1.967659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871685 2.524669 1.486500 0.000000 5 C 2.436153 2.832288 2.526555 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 4.047510 2.705257 2.139616 3.487810 4.665932 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497025 3.922046 10 C 3.675852 2.442744 1.345036 2.486791 3.781542 11 C 4.214963 3.779005 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186734 1.090683 13 H 2.184049 3.394702 3.963321 3.469745 2.134123 14 H 4.919877 4.222991 2.775273 2.144540 3.452307 15 O 5.089131 4.453609 3.430931 3.203224 4.138514 16 O 5.993108 4.917613 4.082326 4.720146 5.920618 17 S 5.008747 4.128627 3.291886 3.675629 4.724058 18 H 4.873483 4.661899 3.486515 2.137984 2.698902 19 H 4.602728 3.454202 2.145333 2.778099 4.225555 6 7 8 9 10 6 C 0.000000 7 H 4.882212 0.000000 8 H 2.183269 4.768357 0.000000 9 H 3.442439 2.441696 2.492544 0.000000 10 C 4.220903 1.080418 4.574022 2.639199 0.000000 11 C 3.673476 4.022613 5.302057 4.657323 2.942343 12 H 2.130566 5.615161 4.305208 5.012566 4.658684 13 H 1.088391 5.940614 2.457819 4.305827 5.307066 14 H 4.602082 3.727208 6.003901 4.928134 2.704598 15 O 4.952021 4.138862 6.022392 5.008271 3.423084 16 O 6.444527 3.320215 6.772647 4.917154 3.288695 17 S 5.274195 3.327408 5.837777 4.384520 2.949765 18 H 4.040995 5.103465 5.932530 5.612281 4.023266 19 H 4.924660 1.796116 5.562219 3.718639 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571169 2.494441 0.000000 14 H 1.080814 3.714963 5.561160 0.000000 15 O 2.919519 4.499177 5.824731 2.773943 0.000000 16 O 4.659969 6.584931 7.437124 4.099807 2.608065 17 S 3.712360 5.338813 6.217831 3.423024 1.411100 18 H 1.080986 2.431942 4.761077 1.799495 3.411644 19 H 2.708892 4.929237 6.007660 2.095859 3.249320 16 17 18 19 16 O 0.000000 17 S 1.410902 0.000000 18 H 5.475834 4.464819 0.000000 19 H 3.111630 2.952832 3.732967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150255 0.6074913 0.5445326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9405401704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375920942E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054021 -0.000058151 -0.000113850 2 6 0.000018476 0.000035074 0.000002476 3 6 -0.000191217 0.000088426 0.000186922 4 6 -0.000328636 0.000062376 0.000228404 5 6 -0.000313718 -0.000055223 0.000135009 6 6 -0.000113628 -0.000095221 -0.000018535 7 1 -0.000014228 0.000017927 0.000030971 8 1 0.000022723 -0.000002994 -0.000019241 9 1 0.000012254 0.000008934 -0.000003932 10 6 -0.000253823 0.000175480 0.000341481 11 6 -0.000502554 0.000107949 0.000371288 12 1 -0.000037638 -0.000011358 0.000017675 13 1 -0.000006382 -0.000014560 -0.000006356 14 1 -0.000046603 0.000015173 0.000038619 15 8 0.000893414 0.000132902 -0.000393168 16 8 -0.000101035 -0.000480880 -0.000143555 17 16 0.000993177 0.000052130 -0.000727796 18 1 -0.000052886 0.000003090 0.000038374 19 1 -0.000031715 0.000018924 0.000035216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993177 RMS 0.000257757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008685834 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.72891 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741589 -1.172556 -0.512107 2 6 0 -1.622113 -1.548746 0.136016 3 6 0 -0.727966 -0.573949 0.784138 4 6 0 -1.094226 0.862162 0.668456 5 6 0 -2.335784 1.185574 -0.054102 6 6 0 -3.110333 0.234344 -0.610334 7 1 0 0.647303 -2.035552 1.525904 8 1 0 -3.406469 -1.896734 -0.981277 9 1 0 -1.337383 -2.597445 0.219095 10 6 0 0.369474 -0.995234 1.437519 11 6 0 -0.335848 1.849205 1.175531 12 1 0 -2.595090 2.242865 -0.120867 13 1 0 -4.026569 0.475853 -1.145876 14 1 0 0.594060 1.686758 1.701868 15 8 0 1.760737 1.216114 -0.803093 16 8 0 3.231713 -0.851086 -0.194727 17 16 0 2.160319 -0.136451 -0.770341 18 1 0 -0.582787 2.897104 1.078672 19 1 0 1.039508 -0.341795 1.977214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524803 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439518 2.876380 2.468632 1.346907 7 H 4.047572 2.705368 2.139595 3.487820 4.665928 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781439 11 C 4.215063 3.779039 2.485684 1.344067 2.439702 12 H 3.440877 3.922880 3.498518 2.186771 1.090671 13 H 2.184053 3.394651 3.963309 3.469823 2.134110 14 H 4.919747 4.222771 2.775027 2.144343 3.452332 15 O 5.105032 4.468785 3.452140 3.231338 4.164541 16 O 5.990359 4.914849 4.088280 4.732235 5.929989 17 S 5.016861 4.137976 3.309078 3.695866 4.740853 18 H 4.873719 4.662014 3.486551 2.137951 2.699169 19 H 4.602562 3.454123 2.145062 2.777621 4.225127 6 7 8 9 10 6 C 0.000000 7 H 4.882189 0.000000 8 H 2.183297 4.768469 0.000000 9 H 3.442431 2.441813 2.492591 0.000000 10 C 4.220737 1.080400 4.573951 2.639129 0.000000 11 C 3.673534 4.022523 5.302131 4.657310 2.942270 12 H 2.130542 5.615143 4.305220 5.012584 4.658594 13 H 1.088403 5.940593 2.457801 4.305813 5.306903 14 H 4.601989 3.726847 6.003741 4.927827 2.704329 15 O 4.972760 4.151782 6.035030 5.018610 3.441803 16 O 6.447668 3.323057 6.765907 4.908936 3.298092 17 S 5.286101 3.341937 5.842279 4.389691 2.969727 18 H 4.041228 5.103355 5.932744 5.612339 4.023166 19 H 4.924279 1.796196 5.562123 3.718676 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571263 2.494415 0.000000 14 H 1.080809 3.715144 5.561128 0.000000 15 O 2.951512 4.526906 5.844518 2.803117 0.000000 16 O 4.679387 6.597698 7.439630 4.122491 2.609060 17 S 3.736321 5.356947 6.228445 3.448053 1.410734 18 H 1.080949 2.432342 4.761376 1.799522 3.443671 19 H 2.708281 4.928764 6.007277 2.095057 3.267623 16 17 18 19 16 O 0.000000 17 S 1.410644 0.000000 18 H 5.497352 4.488422 0.000000 19 H 3.127694 2.974465 3.732249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060314 0.6042722 0.5424215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6047688168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000487 0.000124 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607453962E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050046 -0.000054622 -0.000101766 2 6 0.000017323 0.000032707 0.000005214 3 6 -0.000178473 0.000081103 0.000175187 4 6 -0.000305642 0.000057123 0.000211453 5 6 -0.000290284 -0.000053476 0.000121673 6 6 -0.000104752 -0.000089771 -0.000016790 7 1 -0.000013236 0.000016771 0.000028686 8 1 0.000021221 -0.000002588 -0.000017127 9 1 0.000011398 0.000008593 -0.000003273 10 6 -0.000237598 0.000162702 0.000318242 11 6 -0.000467641 0.000098089 0.000341196 12 1 -0.000034716 -0.000010883 0.000015764 13 1 -0.000005730 -0.000013687 -0.000005825 14 1 -0.000043824 0.000013939 0.000035613 15 8 0.000843223 0.000126244 -0.000353158 16 8 -0.000112834 -0.000444092 -0.000138473 17 16 0.000930736 0.000051949 -0.000684632 18 1 -0.000048961 0.000002674 0.000034733 19 1 -0.000030256 0.000017223 0.000033281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930736 RMS 0.000240970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009407965 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.99809 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740284 -1.174144 -0.514825 2 6 0 -1.621715 -1.548050 0.136123 3 6 0 -0.732612 -0.571717 0.788944 4 6 0 -1.102422 0.863629 0.674064 5 6 0 -2.343417 1.184401 -0.050775 6 6 0 -3.113384 0.231793 -0.610958 7 1 0 0.643248 -2.030583 1.534935 8 1 0 -3.401255 -1.899414 -0.987775 9 1 0 -1.333824 -2.595993 0.217938 10 6 0 0.363083 -0.990928 1.446321 11 6 0 -0.348299 1.851964 1.184769 12 1 0 -2.606159 2.240939 -0.115815 13 1 0 -4.029122 0.471396 -1.148227 14 1 0 0.580825 1.691143 1.712977 15 8 0 1.777673 1.218963 -0.810123 16 8 0 3.230412 -0.860871 -0.196958 17 16 0 2.169226 -0.135598 -0.777558 18 1 0 -0.598339 2.899261 1.089767 19 1 0 1.030698 -0.335848 1.986987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872032 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876356 2.468697 1.346891 7 H 4.047628 2.705471 2.139576 3.487825 4.665916 8 H 1.089302 2.133861 3.470038 3.959892 3.392182 9 H 2.129959 1.089844 2.187510 3.497225 3.922100 10 C 3.675669 2.442627 1.344779 2.486657 3.781335 11 C 4.215156 3.779066 2.485680 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186806 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134098 14 H 4.919628 4.222561 2.774795 2.144164 3.452362 15 O 5.121142 4.484147 3.473482 3.259451 4.190607 16 O 5.987352 4.911852 4.094041 4.744052 5.939030 17 S 5.025027 4.147417 3.326378 3.716093 4.757580 18 H 4.873938 4.662114 3.486576 2.137921 2.699422 19 H 4.602402 3.454045 2.144809 2.777177 4.224723 6 7 8 9 10 6 C 0.000000 7 H 4.882160 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441922 2.492636 0.000000 10 C 4.220576 1.080383 4.573883 2.639063 0.000000 11 C 3.673593 4.022431 5.302199 4.657289 2.942194 12 H 2.130520 5.615116 4.305231 5.012599 4.658501 13 H 1.088414 5.940564 2.457784 4.305800 5.306744 14 H 4.601908 3.726505 6.003592 4.927531 2.704075 15 O 4.993657 4.164825 6.047902 5.029136 3.460668 16 O 6.450508 3.325823 6.758917 4.900513 3.307394 17 S 5.297990 3.356665 5.846836 4.394988 2.989880 18 H 4.041448 5.103241 5.932942 5.612383 4.023062 19 H 4.923916 1.796272 5.562027 3.718703 1.080352 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571356 2.494390 0.000000 14 H 1.080805 3.715322 5.561104 0.000000 15 O 2.983294 4.554611 5.864472 2.832213 0.000000 16 O 4.698491 6.610096 7.441819 4.144989 2.610006 17 S 3.760195 5.374955 6.239019 3.473149 1.410393 18 H 1.080914 2.432726 4.761661 1.799546 3.475402 19 H 2.707713 4.928320 6.006911 2.094316 3.286218 16 17 18 19 16 O 0.000000 17 S 1.410401 0.000000 18 H 5.518477 4.511839 0.000000 19 H 3.143884 2.996507 3.731581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971322 0.6010856 0.5403169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2726760512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756346507E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046525 -0.000051379 -0.000091137 2 6 0.000015657 0.000030217 0.000008197 3 6 -0.000167111 0.000073722 0.000165231 4 6 -0.000284018 0.000051851 0.000195639 5 6 -0.000268231 -0.000051829 0.000109501 6 6 -0.000096017 -0.000084467 -0.000015698 7 1 -0.000012518 0.000015601 0.000026860 8 1 0.000019872 -0.000002195 -0.000015269 9 1 0.000010520 0.000008204 -0.000002597 10 6 -0.000224032 0.000150060 0.000298833 11 6 -0.000433874 0.000088820 0.000312387 12 1 -0.000031977 -0.000010419 0.000014045 13 1 -0.000005050 -0.000012834 -0.000005410 14 1 -0.000041035 0.000012761 0.000032639 15 8 0.000795114 0.000120132 -0.000315608 16 8 -0.000123878 -0.000409169 -0.000134536 17 16 0.000874218 0.000053021 -0.000645974 18 1 -0.000045178 0.000002321 0.000031299 19 1 -0.000028989 0.000015581 0.000031598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874218 RMS 0.000225503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010241589 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.26727 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738990 -1.175747 -0.517443 2 6 0 -1.621342 -1.547379 0.136329 3 6 0 -0.737291 -0.569533 0.793809 4 6 0 -1.110584 0.865036 0.679616 5 6 0 -2.350965 1.183186 -0.047557 6 6 0 -3.116389 0.229214 -0.611598 7 1 0 0.639111 -2.025684 1.544044 8 1 0 -3.396073 -1.902095 -0.994099 9 1 0 -1.330319 -2.594559 0.216938 10 6 0 0.356614 -0.986694 1.455223 11 6 0 -0.360644 1.854657 1.193813 12 1 0 -2.617084 2.238965 -0.110978 13 1 0 -4.031609 0.466918 -1.150611 14 1 0 0.567637 1.695465 1.723983 15 8 0 1.794757 1.221919 -0.816844 16 8 0 3.228820 -0.870650 -0.199239 17 16 0 2.178154 -0.134657 -0.784897 18 1 0 -0.613688 2.901346 1.100472 19 1 0 1.021710 -0.330019 1.997029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525031 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 4.047677 2.705566 2.139559 3.487826 4.665898 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497306 3.922121 10 C 3.675584 2.442573 1.344664 2.486592 3.781232 11 C 4.215243 3.779085 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498559 2.186838 1.090647 13 H 2.184059 3.394554 3.963272 3.469959 2.134088 14 H 4.919515 4.222359 2.774577 2.144001 3.452394 15 O 5.137442 4.499698 3.494964 3.287516 4.216671 16 O 5.984071 4.908630 4.099617 4.755567 5.947710 17 S 5.033260 4.156996 3.343838 3.736306 4.774233 18 H 4.874141 4.662199 3.486592 2.137893 2.699663 19 H 4.602249 3.453969 2.144573 2.776763 4.224342 6 7 8 9 10 6 C 0.000000 7 H 4.882124 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442414 2.442024 2.492681 0.000000 10 C 4.220418 1.080368 4.573817 2.639001 0.000000 11 C 3.673649 4.022340 5.302261 4.657261 2.942120 12 H 2.130499 5.615081 4.305241 5.012609 4.658405 13 H 1.088424 5.940527 2.457768 4.305787 5.306587 14 H 4.601834 3.726183 6.003449 4.927244 2.703838 15 O 5.014673 4.178067 6.060990 5.039872 3.479729 16 O 6.453016 3.328623 6.751659 4.891913 3.316667 17 S 5.309861 3.371737 5.851462 4.400475 3.010335 18 H 4.041657 5.103126 5.933123 5.612412 4.022958 19 H 4.923570 1.796346 5.561931 3.718724 1.080337 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571446 2.494367 0.000000 14 H 1.080800 3.715497 5.561086 0.000000 15 O 3.014772 4.582245 5.884553 2.861097 0.000000 16 O 4.717218 6.622091 7.443657 4.167209 2.610905 17 S 3.783934 5.392824 6.249544 3.498227 1.410075 18 H 1.080881 2.433096 4.761932 1.799568 3.506734 19 H 2.707189 4.927900 6.006562 2.093639 3.305147 16 17 18 19 16 O 0.000000 17 S 1.410171 0.000000 18 H 5.539140 4.535009 0.000000 19 H 3.160254 3.019047 3.730961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883099 0.5979318 0.5382205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9441963505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121828641923E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043379 -0.000048420 -0.000081769 2 6 0.000013622 0.000027629 0.000011276 3 6 -0.000156949 0.000066327 0.000156804 4 6 -0.000263712 0.000046592 0.000180817 5 6 -0.000247546 -0.000050281 0.000098416 6 6 -0.000087570 -0.000079362 -0.000015056 7 1 -0.000012040 0.000014419 0.000025426 8 1 0.000018658 -0.000001818 -0.000013628 9 1 0.000009639 0.000007776 -0.000001926 10 6 -0.000212888 0.000137647 0.000282760 11 6 -0.000401237 0.000080178 0.000284730 12 1 -0.000029412 -0.000009964 0.000012499 13 1 -0.000004374 -0.000012007 -0.000005071 14 1 -0.000038246 0.000011649 0.000029724 15 8 0.000749225 0.000114584 -0.000280348 16 8 -0.000134239 -0.000376067 -0.000131714 17 16 0.000823144 0.000055084 -0.000611143 18 1 -0.000041540 0.000002036 0.000028053 19 1 -0.000027913 0.000013999 0.000030150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823144 RMS 0.000211272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011196406 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.53645 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737707 -1.177365 -0.519968 2 6 0 -1.621009 -1.546745 0.136649 3 6 0 -0.742018 -0.567414 0.798758 4 6 0 -1.118696 0.866373 0.685104 5 6 0 -2.358413 1.181927 -0.044448 6 6 0 -3.119335 0.226610 -0.612263 7 1 0 0.634822 -2.020888 1.553327 8 1 0 -3.390921 -1.904773 -1.000270 9 1 0 -1.326895 -2.593157 0.216119 10 6 0 0.350024 -0.982558 1.464292 11 6 0 -0.372837 1.857273 1.202616 12 1 0 -2.627846 2.236942 -0.106352 13 1 0 -4.034012 0.462429 -1.153043 14 1 0 0.554559 1.699707 1.734807 15 8 0 1.811968 1.224994 -0.823227 16 8 0 3.226925 -0.880413 -0.201584 17 16 0 2.187113 -0.133604 -0.792378 18 1 0 -0.628772 2.903355 1.110728 19 1 0 1.012506 -0.324338 2.007398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439394 2.876298 2.468809 1.346865 7 H 4.047719 2.705653 2.139544 3.487823 4.665872 8 H 1.089267 2.133860 3.470118 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497376 3.922140 10 C 3.675502 2.442522 1.344558 2.486527 3.781128 11 C 4.215321 3.779095 2.485659 1.343877 2.440035 12 H 3.441024 3.922890 3.498569 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.919407 4.222162 2.774371 2.143852 3.452427 15 O 5.153914 4.515443 3.516590 3.315488 4.242691 16 O 5.980500 4.905187 4.105016 4.766749 5.956000 17 S 5.041577 4.166756 3.361505 3.756499 4.790807 18 H 4.874326 4.662270 3.486601 2.137867 2.699890 19 H 4.602101 3.453894 2.144353 2.776378 4.223980 6 7 8 9 10 6 C 0.000000 7 H 4.882082 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442119 2.492725 0.000000 10 C 4.220263 1.080354 4.573753 2.638943 0.000000 11 C 3.673703 4.022252 5.302314 4.657223 2.942048 12 H 2.130480 5.615038 4.305251 5.012616 4.658306 13 H 1.088433 5.940481 2.457754 4.305775 5.306430 14 H 4.601766 3.725883 6.003310 4.926962 2.703620 15 O 5.035774 4.191590 6.074277 5.050839 3.499044 16 O 6.455166 3.331575 6.744116 4.883159 3.325979 17 S 5.321710 3.387297 5.856170 4.406214 3.031202 18 H 4.041852 5.103012 5.933286 5.612427 4.022856 19 H 4.923239 1.796416 5.561836 3.718739 1.080325 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571533 2.494346 0.000000 14 H 1.080795 3.715668 5.561071 0.000000 15 O 3.045848 4.609761 5.904724 2.889630 0.000000 16 O 4.735503 6.633650 7.445113 4.189054 2.611758 17 S 3.807485 5.410541 6.260011 3.523199 1.409778 18 H 1.080848 2.433452 4.762189 1.799587 3.537554 19 H 2.706710 4.927500 6.006225 2.093031 3.324455 16 17 18 19 16 O 0.000000 17 S 1.409953 0.000000 18 H 5.559268 4.557866 0.000000 19 H 3.176865 3.042175 3.730390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795489 0.5948111 0.5361343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192795466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122830126029E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040543 -0.000045750 -0.000073479 2 6 0.000011337 0.000024980 0.000014316 3 6 -0.000147829 0.000058969 0.000149695 4 6 -0.000244664 0.000041379 0.000166862 5 6 -0.000228210 -0.000048833 0.000088327 6 6 -0.000079539 -0.000074501 -0.000014682 7 1 -0.000011773 0.000013235 0.000024336 8 1 0.000017563 -0.000001460 -0.000012177 9 1 0.000008775 0.000007322 -0.000001282 10 6 -0.000203941 0.000125548 0.000269561 11 6 -0.000369782 0.000072195 0.000258210 12 1 -0.000027022 -0.000009522 0.000011117 13 1 -0.000003724 -0.000011214 -0.000004779 14 1 -0.000035482 0.000010610 0.000026905 15 8 0.000705720 0.000109584 -0.000247316 16 8 -0.000143979 -0.000344751 -0.000129955 17 16 0.000777071 0.000057907 -0.000579547 18 1 -0.000038047 0.000001820 0.000024979 19 1 -0.000027016 0.000012480 0.000028908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777071 RMS 0.000198216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012284432 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.80562 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736433 -1.179001 -0.522408 2 6 0 -1.620729 -1.546159 0.137095 3 6 0 -0.746806 -0.565377 0.803815 4 6 0 -1.126740 0.867631 0.690517 5 6 0 -2.365747 1.180622 -0.041451 6 6 0 -3.122213 0.223985 -0.612960 7 1 0 0.630309 -2.016227 1.562876 8 1 0 -3.385797 -1.907446 -1.006306 9 1 0 -1.323578 -2.591800 0.215499 10 6 0 0.343265 -0.978551 1.473592 11 6 0 -0.384830 1.859803 1.211129 12 1 0 -2.638425 2.234872 -0.101935 13 1 0 -4.036319 0.457939 -1.155531 14 1 0 0.541657 1.703852 1.745364 15 8 0 1.829285 1.228195 -0.829239 16 8 0 3.224711 -0.890149 -0.204014 17 16 0 2.196114 -0.132419 -0.800016 18 1 0 -0.643524 2.905280 1.120475 19 1 0 1.003043 -0.318834 2.018152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473157 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526649 1.472712 0.000000 6 C 1.457873 2.439353 2.876265 2.468855 1.346854 7 H 4.047753 2.705733 2.139529 3.487817 4.665840 8 H 1.089249 2.133860 3.470153 3.960253 3.392286 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675423 2.442474 1.344459 2.486465 3.781022 11 C 4.215390 3.779096 2.485645 1.343827 2.440138 12 H 3.441066 3.922887 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963219 3.470071 2.134070 14 H 4.919300 4.221969 2.774177 2.143716 3.452460 15 O 5.170544 4.531384 3.538363 3.343314 4.268626 16 O 5.976625 4.901530 4.110248 4.777562 5.963869 17 S 5.049992 4.176737 3.379424 3.776658 4.807294 18 H 4.874493 4.662325 3.486603 2.137843 2.700106 19 H 4.601958 3.453822 2.144148 2.776020 4.223634 6 7 8 9 10 6 C 0.000000 7 H 4.882031 0.000000 8 H 2.183390 4.768819 0.000000 9 H 3.442394 2.442209 2.492769 0.000000 10 C 4.220110 1.080341 4.573691 2.638889 0.000000 11 C 3.673753 4.022169 5.302356 4.657176 2.941983 12 H 2.130462 5.614986 4.305259 5.012620 4.658203 13 H 1.088442 5.940425 2.457741 4.305762 5.306274 14 H 4.601700 3.725608 6.003171 4.926684 2.703425 15 O 5.056930 4.205477 6.087748 5.062053 3.518667 16 O 6.456932 3.334797 6.736273 4.874273 3.335401 17 S 5.333536 3.403489 5.860973 4.412261 3.052586 18 H 4.042034 5.102901 5.933430 5.612427 4.022759 19 H 4.922920 1.796483 5.561740 3.718750 1.080315 11 12 13 14 15 11 C 0.000000 12 H 2.635053 0.000000 13 H 4.571615 2.494326 0.000000 14 H 1.080790 3.715834 5.561057 0.000000 15 O 3.076416 4.637112 5.924953 2.917673 0.000000 16 O 4.753278 6.644738 7.446158 4.210427 2.612567 17 S 3.830787 5.428090 6.270417 3.547969 1.409500 18 H 1.080816 2.433796 4.762430 1.799603 3.567742 19 H 2.706277 4.927117 6.005898 2.092499 3.344191 16 17 18 19 16 O 0.000000 17 S 1.409746 0.000000 18 H 5.578780 4.580332 0.000000 19 H 3.193780 3.065982 3.729869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708360 0.5917243 0.5340600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2979064324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123766420345E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037960 -0.000043353 -0.000066124 2 6 0.000008927 0.000022307 0.000017250 3 6 -0.000139620 0.000051703 0.000143711 4 6 -0.000226859 0.000036240 0.000153728 5 6 -0.000210208 -0.000047471 0.000079179 6 6 -0.000072016 -0.000069936 -0.000014455 7 1 -0.000011682 0.000012056 0.000023522 8 1 0.000016577 -0.000001123 -0.000010897 9 1 0.000007941 0.000006851 -0.000000675 10 6 -0.000196950 0.000113867 0.000258796 11 6 -0.000339582 0.000064882 0.000232862 12 1 -0.000024801 -0.000009089 0.000009877 13 1 -0.000003114 -0.000010462 -0.000004524 14 1 -0.000032761 0.000009649 0.000024201 15 8 0.000664763 0.000105087 -0.000216528 16 8 -0.000153142 -0.000315202 -0.000129192 17 16 0.000735571 0.000061297 -0.000550654 18 1 -0.000034709 0.000001669 0.000022072 19 1 -0.000026296 0.000011028 0.000027850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735571 RMS 0.000186282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013508213 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.07480 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735171 -1.180656 -0.524765 2 6 0 -1.620517 -1.545631 0.137676 3 6 0 -0.751668 -0.563441 0.808998 4 6 0 -1.134696 0.868800 0.695844 5 6 0 -2.372952 1.179268 -0.038567 6 6 0 -3.125012 0.221340 -0.613693 7 1 0 0.625503 -2.011736 1.572779 8 1 0 -3.380701 -1.910109 -1.012221 9 1 0 -1.320390 -2.590503 0.215090 10 6 0 0.336295 -0.974700 1.483181 11 6 0 -0.396572 1.862235 1.219301 12 1 0 -2.648801 2.232756 -0.097725 13 1 0 -4.038518 0.453454 -1.158078 14 1 0 0.529000 1.707886 1.755574 15 8 0 1.846688 1.231535 -0.834854 16 8 0 3.222165 -0.899848 -0.206546 17 16 0 2.205162 -0.131081 -0.807822 18 1 0 -0.657875 2.907118 1.129645 19 1 0 0.993279 -0.313540 2.029349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872573 2.525282 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876229 2.468896 1.346845 7 H 4.047779 2.705805 2.139514 3.487808 4.665799 8 H 1.089231 2.133860 3.470183 3.960348 3.392317 9 H 2.129944 1.089875 2.187500 3.497483 3.922169 10 C 3.675346 2.442428 1.344366 2.486405 3.780915 11 C 4.215448 3.779088 2.485628 1.343781 2.440236 12 H 3.441105 3.922881 3.498568 2.186925 1.090610 13 H 2.184059 3.394415 3.963186 3.470118 2.134062 14 H 4.919190 4.221775 2.773994 2.143590 3.452492 15 O 5.187316 4.547524 3.560286 3.370944 4.294434 16 O 5.972434 4.897662 4.115318 4.787971 5.971288 17 S 5.058520 4.186972 3.397629 3.796765 4.823681 18 H 4.874641 4.662365 3.486601 2.137821 2.700309 19 H 4.601818 3.453752 2.143956 2.775688 4.223300 6 7 8 9 10 6 C 0.000000 7 H 4.881972 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442293 2.492812 0.000000 10 C 4.219957 1.080329 4.573629 2.638840 0.000000 11 C 3.673798 4.022093 5.302386 4.657119 2.941926 12 H 2.130445 5.614923 4.305266 5.012620 4.658094 13 H 1.088450 5.940356 2.457728 4.305751 5.306115 14 H 4.601636 3.725361 6.003028 4.926407 2.703258 15 O 5.078110 4.219809 6.101392 5.073533 3.538650 16 O 6.458289 3.338404 6.728119 4.865275 3.345000 17 S 5.345338 3.420445 5.865883 4.418667 3.074581 18 H 4.042202 5.102798 5.933552 5.612412 4.022670 19 H 4.922611 1.796548 5.561645 3.718759 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571691 2.494309 0.000000 14 H 1.080785 3.715995 5.561041 0.000000 15 O 3.106372 4.664249 5.945210 2.945085 0.000000 16 O 4.770472 6.655321 7.446768 4.231233 2.613332 17 S 3.853771 5.445449 6.280756 3.572439 1.409240 18 H 1.080785 2.434129 4.762655 1.799615 3.597175 19 H 2.705894 4.926745 6.005577 2.092049 3.364405 16 17 18 19 16 O 0.000000 17 S 1.409550 0.000000 18 H 5.597598 4.602326 0.000000 19 H 3.211061 3.090549 3.729399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621613 0.5886728 0.5319995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9801026372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124643015909E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035603 -0.000041237 -0.000059579 2 6 0.000006469 0.000019646 0.000019999 3 6 -0.000132156 0.000044587 0.000138700 4 6 -0.000210255 0.000031237 0.000141372 5 6 -0.000193523 -0.000046197 0.000070914 6 6 -0.000065057 -0.000065687 -0.000014297 7 1 -0.000011744 0.000010896 0.000022940 8 1 0.000015685 -0.000000813 -0.000009757 9 1 0.000007146 0.000006371 -0.000000117 10 6 -0.000191678 0.000102708 0.000250026 11 6 -0.000310749 0.000058223 0.000208751 12 1 -0.000022748 -0.000008669 0.000008775 13 1 -0.000002557 -0.000009754 -0.000004289 14 1 -0.000030109 0.000008767 0.000021639 15 8 0.000626492 0.000101023 -0.000188030 16 8 -0.000161759 -0.000287397 -0.000129324 17 16 0.000698209 0.000065075 -0.000523993 18 1 -0.000031533 0.000001576 0.000019331 19 1 -0.000025736 0.000009645 0.000026938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698209 RMS 0.000175422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014873109 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.34396 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733923 -1.182332 -0.527043 2 6 0 -1.620382 -1.545172 0.138400 3 6 0 -0.756613 -0.561621 0.814322 4 6 0 -1.142545 0.869871 0.701070 5 6 0 -2.380013 1.177865 -0.035798 6 6 0 -3.127726 0.218678 -0.614462 7 1 0 0.620340 -2.007446 1.583115 8 1 0 -3.375636 -1.912759 -1.018027 9 1 0 -1.317350 -2.589281 0.214900 10 6 0 0.329073 -0.971034 1.493111 11 6 0 -0.408010 1.864562 1.227080 12 1 0 -2.658952 2.230595 -0.093720 13 1 0 -4.040604 0.448985 -1.160680 14 1 0 0.516652 1.711794 1.765360 15 8 0 1.864155 1.235022 -0.840045 16 8 0 3.219276 -0.909497 -0.209198 17 16 0 2.214262 -0.129569 -0.815798 18 1 0 -0.671755 2.908864 1.138174 19 1 0 0.983177 -0.308485 2.041039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436618 2.832370 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876190 2.468932 1.346837 7 H 4.047796 2.705870 2.139498 3.487796 4.665748 8 H 1.089213 2.133861 3.470210 3.960433 3.392344 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675270 2.442386 1.344279 2.486347 3.780804 11 C 4.215493 3.779068 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498557 2.186950 1.090597 13 H 2.184058 3.394370 3.963149 3.470159 2.134054 14 H 4.919076 4.221580 2.773823 2.143474 3.452524 15 O 5.204218 4.563861 3.582357 3.398326 4.320074 16 O 5.967918 4.893588 4.120232 4.797940 5.978226 17 S 5.067171 4.197489 3.416147 3.816795 4.839953 18 H 4.874769 4.662390 3.486595 2.137801 2.700502 19 H 4.601682 3.453686 2.143777 2.775380 4.222977 6 7 8 9 10 6 C 0.000000 7 H 4.881903 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442373 2.442373 2.492856 0.000000 10 C 4.219804 1.080318 4.573569 2.638798 0.000000 11 C 3.673836 4.022028 5.302402 4.657051 2.941882 12 H 2.130430 5.614848 4.305272 5.012618 4.657977 13 H 1.088458 5.940274 2.457716 4.305739 5.305953 14 H 4.601570 3.725145 6.002877 4.926127 2.703122 15 O 5.099287 4.234664 6.115196 5.085290 3.559042 16 O 6.459215 3.342506 6.719644 4.856183 3.354835 17 S 5.357112 3.438283 5.870914 4.425472 3.097267 18 H 4.042355 5.102704 5.933652 5.612381 4.022592 19 H 4.922308 1.796611 5.561549 3.718768 1.080300 11 12 13 14 15 11 C 0.000000 12 H 2.635381 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080779 3.716153 5.561023 0.000000 15 O 3.135612 4.691126 5.965471 2.971735 0.000000 16 O 4.787015 6.665364 7.446922 4.251379 2.614055 17 S 3.876367 5.462598 6.291026 3.596508 1.408996 18 H 1.080755 2.434454 4.762865 1.799625 3.625733 19 H 2.705562 4.926381 6.005259 2.091691 3.385142 16 17 18 19 16 O 0.000000 17 S 1.409363 0.000000 18 H 5.615640 4.623762 0.000000 19 H 3.228765 3.115943 3.728981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535190 0.5856583 0.5299551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6659506376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125465251925E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033444 -0.000039378 -0.000053737 2 6 0.000004043 0.000017030 0.000022540 3 6 -0.000125318 0.000037691 0.000134509 4 6 -0.000194824 0.000026396 0.000129808 5 6 -0.000178103 -0.000044992 0.000063450 6 6 -0.000058708 -0.000061790 -0.000014134 7 1 -0.000011919 0.000009775 0.000022533 8 1 0.000014877 -0.000000531 -0.000008746 9 1 0.000006401 0.000005893 0.000000389 10 6 -0.000187865 0.000092162 0.000242799 11 6 -0.000283385 0.000052204 0.000185943 12 1 -0.000020855 -0.000008257 0.000007792 13 1 -0.000002060 -0.000009097 -0.000004068 14 1 -0.000027547 0.000007963 0.000019238 15 8 0.000591032 0.000097336 -0.000161873 16 8 -0.000169808 -0.000261328 -0.000130255 17 16 0.000664447 0.000069059 -0.000499097 18 1 -0.000028533 0.000001523 0.000016766 19 1 -0.000025320 0.000008342 0.000026144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664447 RMS 0.000165571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016375329 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.61313 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732690 -1.184031 -0.529243 2 6 0 -1.620334 -1.544792 0.139271 3 6 0 -0.761649 -0.559933 0.819798 4 6 0 -1.150264 0.870838 0.706181 5 6 0 -2.386915 1.176412 -0.033147 6 6 0 -3.130350 0.216001 -0.615267 7 1 0 0.614763 -2.003388 1.593946 8 1 0 -3.370606 -1.915396 -1.023729 9 1 0 -1.314476 -2.588144 0.214936 10 6 0 0.321565 -0.967577 1.503423 11 6 0 -0.419095 1.866776 1.234419 12 1 0 -2.668858 2.228390 -0.089920 13 1 0 -4.042573 0.444538 -1.163331 14 1 0 0.504678 1.715563 1.774650 15 8 0 1.881669 1.238664 -0.844796 16 8 0 3.216035 -0.919084 -0.211991 17 16 0 2.223412 -0.127867 -0.823940 18 1 0 -0.685095 2.910516 1.146002 19 1 0 0.972702 -0.303698 2.053261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876148 2.468962 1.346829 7 H 4.047804 2.705928 2.139481 3.487781 4.665686 8 H 1.089195 2.133862 3.470234 3.960505 3.392370 9 H 2.129946 1.089889 2.187491 3.497548 3.922188 10 C 3.675195 2.442347 1.344199 2.486291 3.780688 11 C 4.215525 3.779037 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186974 1.090584 13 H 2.184055 3.394326 3.963108 3.470195 2.134048 14 H 4.918956 4.221381 2.773663 2.143367 3.452553 15 O 5.221239 4.580398 3.604574 3.425412 4.345511 16 O 5.963067 4.889311 4.124990 4.807435 5.984658 17 S 5.075950 4.208305 3.434988 3.836714 4.856090 18 H 4.874875 4.662398 3.486587 2.137783 2.700685 19 H 4.601548 3.453623 2.143609 2.775094 4.222660 6 7 8 9 10 6 C 0.000000 7 H 4.881821 0.000000 8 H 2.183441 4.768975 0.000000 9 H 3.442364 2.442452 2.492900 0.000000 10 C 4.219647 1.080307 4.573509 2.638762 0.000000 11 C 3.673867 4.021976 5.302402 4.656970 2.941852 12 H 2.130416 5.614759 4.305277 5.012613 4.657851 13 H 1.088464 5.940176 2.457705 4.305728 5.305784 14 H 4.601502 3.724966 6.002717 4.925843 2.703023 15 O 5.120436 4.250107 6.129152 5.097336 3.579882 16 O 6.459694 3.347199 6.710841 4.847015 3.364959 17 S 5.368850 3.457094 5.876070 4.432705 3.120697 18 H 4.042493 5.102621 5.933728 5.612332 4.022527 19 H 4.922008 1.796673 5.561453 3.718779 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080773 3.716308 5.561001 0.000000 15 O 3.164045 4.717701 5.985712 2.997506 0.000000 16 O 4.802841 6.674838 7.446603 4.270780 2.614736 17 S 3.898498 5.479511 6.301222 3.620076 1.408769 18 H 1.080726 2.434772 4.763059 1.799631 3.653307 19 H 2.705284 4.926019 6.004940 2.091432 3.406441 16 17 18 19 16 O 0.000000 17 S 1.409186 0.000000 18 H 5.632832 4.644551 0.000000 19 H 3.246938 3.142209 3.728617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6449075 0.5826834 0.5279292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3555879673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000473 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126238242232E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031470 -0.000037765 -0.000048502 2 6 0.000001721 0.000014493 0.000024845 3 6 -0.000118969 0.000031078 0.000130994 4 6 -0.000180497 0.000021783 0.000119007 5 6 -0.000163933 -0.000043848 0.000056759 6 6 -0.000052963 -0.000058254 -0.000013950 7 1 -0.000012188 0.000008707 0.000022247 8 1 0.000014141 -0.000000282 -0.000007846 9 1 0.000005709 0.000005421 0.000000843 10 6 -0.000185201 0.000082335 0.000236688 11 6 -0.000257598 0.000046781 0.000164526 12 1 -0.000019121 -0.000007857 0.000006922 13 1 -0.000001626 -0.000008491 -0.000003856 14 1 -0.000025100 0.000007230 0.000017004 15 8 0.000558435 0.000093843 -0.000138085 16 8 -0.000177319 -0.000236939 -0.000131886 17 16 0.000633779 0.000073147 -0.000475487 18 1 -0.000025713 0.000001501 0.000014372 19 1 -0.000025026 0.000007116 0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633779 RMS 0.000156654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018020130 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.88229 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731476 -1.185755 -0.531366 2 6 0 -1.620380 -1.544500 0.140290 3 6 0 -0.766779 -0.558388 0.825429 4 6 0 -1.157835 0.871693 0.711161 5 6 0 -2.393647 1.174908 -0.030615 6 6 0 -3.132880 0.213311 -0.616102 7 1 0 0.608729 -1.999585 1.605317 8 1 0 -3.365613 -1.918016 -1.029332 9 1 0 -1.311778 -2.587105 0.215199 10 6 0 0.313748 -0.964348 1.514141 11 6 0 -0.429782 1.868870 1.241276 12 1 0 -2.678504 2.226144 -0.086322 13 1 0 -4.044425 0.440118 -1.166020 14 1 0 0.493132 1.719184 1.783385 15 8 0 1.899215 1.242466 -0.849097 16 8 0 3.212432 -0.928595 -0.214943 17 16 0 2.232605 -0.125963 -0.832234 18 1 0 -0.697838 2.912073 1.153078 19 1 0 0.961834 -0.299200 2.066037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872857 2.525436 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472889 0.000000 6 C 1.457974 2.439197 2.876102 2.468987 1.346822 7 H 4.047802 2.705981 2.139462 3.487764 4.665613 8 H 1.089177 2.133863 3.470254 3.960565 3.392394 9 H 2.129949 1.089896 2.187487 3.497565 3.922194 10 C 3.675120 2.442313 1.344123 2.486238 3.780565 11 C 4.215541 3.778993 2.485574 1.343669 2.440503 12 H 3.441210 3.922848 3.498514 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.918825 4.221176 2.773516 2.143268 3.452582 15 O 5.238369 4.597131 3.626932 3.452164 4.370714 16 O 5.957877 4.884834 4.129595 4.816425 5.990562 17 S 5.084858 4.219424 3.454149 3.856484 4.872070 18 H 4.874960 4.662389 3.486576 2.137766 2.700859 19 H 4.601415 3.453564 2.143453 2.774829 4.222345 6 7 8 9 10 6 C 0.000000 7 H 4.881726 0.000000 8 H 2.183455 4.769007 0.000000 9 H 3.442354 2.442531 2.492945 0.000000 10 C 4.219486 1.080297 4.573449 2.638736 0.000000 11 C 3.673890 4.021937 5.302384 4.656873 2.941839 12 H 2.130404 5.614653 4.305282 5.012606 4.657713 13 H 1.088470 5.940059 2.457695 4.305718 5.305607 14 H 4.601430 3.724825 6.002543 4.925550 2.702965 15 O 5.141539 4.266193 6.143252 5.109679 3.601199 16 O 6.459711 3.352557 6.701706 4.837785 3.375409 17 S 5.380543 3.476937 5.881356 4.440382 3.144898 18 H 4.042617 5.102551 5.933777 5.612264 4.022476 19 H 4.921709 1.796735 5.561356 3.718794 1.080290 11 12 13 14 15 11 C 0.000000 12 H 2.635700 0.000000 13 H 4.571877 2.494269 0.000000 14 H 1.080767 3.716462 5.560974 0.000000 15 O 3.191593 4.743939 6.005919 3.022299 0.000000 16 O 4.817895 6.683716 7.445798 4.289364 2.615378 17 S 3.920090 5.496161 6.311336 3.643048 1.408556 18 H 1.080697 2.435087 4.763238 1.799633 3.679806 19 H 2.705060 4.925654 6.004616 2.091279 3.428327 16 17 18 19 16 O 0.000000 17 S 1.409017 0.000000 18 H 5.649109 4.664613 0.000000 19 H 3.265609 3.169361 3.728308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363301 0.5797509 0.5259241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0492106011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126966766236E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029667 -0.000036379 -0.000043782 2 6 -0.000000453 0.000012063 0.000026900 3 6 -0.000112975 0.000024832 0.000127989 4 6 -0.000167211 0.000017450 0.000108976 5 6 -0.000150950 -0.000042756 0.000050772 6 6 -0.000047811 -0.000055083 -0.000013714 7 1 -0.000012512 0.000007715 0.000022026 8 1 0.000013469 -0.000000066 -0.000007038 9 1 0.000005074 0.000004964 0.000001245 10 6 -0.000183364 0.000073304 0.000231235 11 6 -0.000233480 0.000041904 0.000144544 12 1 -0.000017539 -0.000007469 0.000006151 13 1 -0.000001253 -0.000007939 -0.000003653 14 1 -0.000022783 0.000006567 0.000014941 15 8 0.000528675 0.000090463 -0.000116648 16 8 -0.000184240 -0.000214201 -0.000134086 17 16 0.000605586 0.000077169 -0.000452708 18 1 -0.000023083 0.000001486 0.000012159 19 1 -0.000024819 0.000005977 0.000024692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605586 RMS 0.000148568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019789959 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.15145 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730283 -1.187506 -0.533409 2 6 0 -1.620523 -1.544302 0.141458 3 6 0 -0.772003 -0.556997 0.831215 4 6 0 -1.165241 0.872433 0.715998 5 6 0 -2.400199 1.173352 -0.028201 6 6 0 -3.135314 0.210607 -0.616964 7 1 0 0.602211 -1.996055 1.617251 8 1 0 -3.360665 -1.920621 -1.034835 9 1 0 -1.309265 -2.586173 0.215688 10 6 0 0.305609 -0.961362 1.525274 11 6 0 -0.440034 1.870841 1.247618 12 1 0 -2.687877 2.223857 -0.082922 13 1 0 -4.046164 0.435728 -1.168735 14 1 0 0.482060 1.722650 1.791516 15 8 0 1.916783 1.246433 -0.852944 16 8 0 3.208464 -0.938022 -0.218072 17 16 0 2.241829 -0.123847 -0.840658 18 1 0 -0.709935 2.913535 1.159365 19 1 0 0.950562 -0.295003 2.079370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872929 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526603 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 4.047790 2.706028 2.139441 3.487745 4.665525 8 H 1.089159 2.133864 3.470271 3.960613 3.392415 9 H 2.129955 1.089902 2.187482 3.497571 3.922199 10 C 3.675045 2.442283 1.344053 2.486187 3.780435 11 C 4.215541 3.778934 2.485557 1.343638 2.440584 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963007 3.470252 2.134035 14 H 4.918682 4.220962 2.773381 2.143177 3.452610 15 O 5.255604 4.614062 3.649427 3.478552 4.395665 16 O 5.952344 4.880159 4.134042 4.824886 5.995920 17 S 5.093885 4.230840 3.473609 3.876064 4.887866 18 H 4.875021 4.662361 3.486564 2.137750 2.701026 19 H 4.601282 3.453509 2.143307 2.774583 4.222028 6 7 8 9 10 6 C 0.000000 7 H 4.881615 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442613 2.492992 0.000000 10 C 4.219318 1.080288 4.573390 2.638720 0.000000 11 C 3.673905 4.021914 5.302345 4.656760 2.941845 12 H 2.130394 5.614528 4.305286 5.012597 4.657561 13 H 1.088475 5.939922 2.457686 4.305708 5.305419 14 H 4.601353 3.724725 6.002351 4.925245 2.702950 15 O 5.162587 4.282954 6.157497 5.122326 3.623005 16 O 6.459256 3.358631 6.692239 4.828501 3.386203 17 S 5.392176 3.497831 5.886768 4.448503 3.169860 18 H 4.042725 5.102496 5.933797 5.612175 4.022443 19 H 4.921406 1.796797 5.561257 3.718815 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635859 0.000000 13 H 4.571923 2.494262 0.000000 14 H 1.080761 3.716615 5.560941 0.000000 15 O 3.218203 4.769820 6.026084 3.046044 0.000000 16 O 4.832132 6.691979 7.444500 4.307076 2.615980 17 S 3.941074 5.512520 6.321361 3.665335 1.408359 18 H 1.080669 2.435403 4.763402 1.799632 3.705167 19 H 2.704894 4.925282 6.004284 2.091239 3.450808 16 17 18 19 16 O 0.000000 17 S 1.408857 0.000000 18 H 5.664422 4.683875 0.000000 19 H 3.284788 3.197378 3.728053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277947 0.5768641 0.5239422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7470555585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127655140910E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028019 -0.000035200 -0.000039483 2 6 -0.000002424 0.000009766 0.000028701 3 6 -0.000107210 0.000019021 0.000125312 4 6 -0.000154887 0.000013453 0.000099694 5 6 -0.000139083 -0.000041710 0.000045420 6 6 -0.000043227 -0.000052259 -0.000013408 7 1 -0.000012855 0.000006817 0.000021819 8 1 0.000012849 0.000000114 -0.000006310 9 1 0.000004498 0.000004526 0.000001595 10 6 -0.000181995 0.000065134 0.000226003 11 6 -0.000211092 0.000037518 0.000126017 12 1 -0.000016098 -0.000007097 0.000005469 13 1 -0.000000941 -0.000007441 -0.000003453 14 1 -0.000020611 0.000005967 0.000013045 15 8 0.000501667 0.000087089 -0.000097488 16 8 -0.000190513 -0.000193062 -0.000136721 17 16 0.000579215 0.000080973 -0.000430299 18 1 -0.000020650 0.000001458 0.000010129 19 1 -0.000024662 0.000004931 0.000023959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579215 RMS 0.000141193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021668817 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.42060 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729112 -1.189288 -0.535371 2 6 0 -1.620763 -1.544202 0.142773 3 6 0 -0.777316 -0.555762 0.837146 4 6 0 -1.172467 0.873057 0.720680 5 6 0 -2.406566 1.171745 -0.025906 6 6 0 -3.137654 0.207889 -0.617846 7 1 0 0.595201 -1.992804 1.629744 8 1 0 -3.355764 -1.923215 -1.040233 9 1 0 -1.306935 -2.585352 0.216398 10 6 0 0.297149 -0.958621 1.536810 11 6 0 -0.449826 1.872689 1.253422 12 1 0 -2.696971 2.221532 -0.079716 13 1 0 -4.047793 0.431367 -1.171462 14 1 0 0.471495 1.725959 1.799010 15 8 0 1.934373 1.250567 -0.856344 16 8 0 3.204127 -0.947356 -0.221395 17 16 0 2.251066 -0.121516 -0.849180 18 1 0 -0.721358 2.914903 1.164842 19 1 0 0.938892 -0.291112 2.093238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473286 0.000000 4 C 2.872990 2.525488 1.487021 0.000000 5 C 2.436814 2.832368 2.526577 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.047768 2.706071 2.139417 3.487723 4.665421 8 H 1.089141 2.133866 3.470284 3.960649 3.392434 9 H 2.129962 1.089908 2.187478 3.497567 3.922203 10 C 3.674969 2.442259 1.343987 2.486139 3.780293 11 C 4.215522 3.778860 2.485540 1.343610 2.440663 12 H 3.441271 3.922816 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962947 3.470273 2.134030 14 H 4.918525 4.220737 2.773258 2.143093 3.452638 15 O 5.272950 4.631194 3.672055 3.504564 4.420361 16 O 5.946465 4.875286 4.138326 4.832804 6.000724 17 S 5.103018 4.242532 3.493332 3.895410 4.903452 18 H 4.875058 4.662315 3.486550 2.137736 2.701187 19 H 4.601147 3.453459 2.143170 2.774354 4.221707 6 7 8 9 10 6 C 0.000000 7 H 4.881487 0.000000 8 H 2.183480 4.769041 0.000000 9 H 3.442338 2.442700 2.493040 0.000000 10 C 4.219142 1.080280 4.573332 2.638716 0.000000 11 C 3.673911 4.021907 5.302284 4.656628 2.941870 12 H 2.130385 5.614382 4.305290 5.012586 4.657391 13 H 1.088479 5.939761 2.457678 4.305700 5.305217 14 H 4.601270 3.724668 6.002140 4.924924 2.702983 15 O 5.183581 4.300403 6.171892 5.135282 3.645298 16 O 6.458325 3.365438 6.682437 4.819168 3.397342 17 S 5.403733 3.519755 5.892297 4.457053 3.195542 18 H 4.042820 5.102455 5.933788 5.612063 4.022426 19 H 4.921098 1.796860 5.561157 3.718844 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636022 0.000000 13 H 4.571962 2.494257 0.000000 14 H 1.080754 3.716771 5.560903 0.000000 15 O 3.243849 4.795338 6.046213 3.068700 0.000000 16 O 4.845525 6.699619 7.442705 4.323879 2.616544 17 S 3.961390 5.528565 6.331286 3.686862 1.408175 18 H 1.080642 2.435721 4.763554 1.799626 3.729358 19 H 2.704785 4.924897 6.003938 2.091316 3.473872 16 17 18 19 16 O 0.000000 17 S 1.408706 0.000000 18 H 5.678744 4.702280 0.000000 19 H 3.304463 3.226204 3.727852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193137 0.5740264 0.5219855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4493805476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128307101010E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026503 -0.000034207 -0.000035519 2 6 -0.000004152 0.000007623 0.000030235 3 6 -0.000101577 0.000013726 0.000122776 4 6 -0.000143428 0.000009840 0.000091120 5 6 -0.000128258 -0.000040700 0.000040634 6 6 -0.000039166 -0.000049764 -0.000013021 7 1 -0.000013181 0.000006026 0.000021576 8 1 0.000012271 0.000000257 -0.000005641 9 1 0.000003981 0.000004114 0.000001899 10 6 -0.000180711 0.000057867 0.000220577 11 6 -0.000190466 0.000033569 0.000108944 12 1 -0.000014791 -0.000006744 0.000004866 13 1 -0.000000686 -0.000006996 -0.000003256 14 1 -0.000018594 0.000005428 0.000011312 15 8 0.000477271 0.000083582 -0.000080472 16 8 -0.000196089 -0.000173436 -0.000139674 17 16 0.000554001 0.000084424 -0.000407808 18 1 -0.000018415 0.000001403 0.000008279 19 1 -0.000024513 0.000003985 0.000023172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554001 RMS 0.000134392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023644762 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.68976 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727966 -1.191104 -0.537246 2 6 0 -1.621097 -1.544205 0.144231 3 6 0 -0.782709 -0.554683 0.843208 4 6 0 -1.179507 0.873568 0.725197 5 6 0 -2.412748 1.170086 -0.023728 6 6 0 -3.139903 0.205154 -0.618740 7 1 0 0.587711 -1.989827 1.642772 8 1 0 -3.350916 -1.925801 -1.045518 9 1 0 -1.304786 -2.584646 0.217326 10 6 0 0.288383 -0.956122 1.548719 11 6 0 -0.459146 1.874415 1.258678 12 1 0 -2.705789 2.219168 -0.076700 13 1 0 -4.049324 0.427031 -1.174186 14 1 0 0.461454 1.729113 1.805849 15 8 0 1.951997 1.254866 -0.859309 16 8 0 3.199419 -0.956597 -0.224932 17 16 0 2.260295 -0.118971 -0.857764 18 1 0 -0.732094 2.916182 1.169506 19 1 0 0.926843 -0.287516 2.107598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873040 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875936 2.469028 1.346806 7 H 4.047735 2.706111 2.139391 3.487698 4.665301 8 H 1.089122 2.133868 3.470294 3.960671 3.392452 9 H 2.129972 1.089915 2.187474 3.497552 3.922206 10 C 3.674892 2.442241 1.343926 2.486092 3.780140 11 C 4.215483 3.778768 2.485523 1.343583 2.440739 12 H 3.441300 3.922798 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962880 3.470289 2.134025 14 H 4.918350 4.220498 2.773147 2.143016 3.452666 15 O 5.290420 4.648537 3.694814 3.530207 4.444815 16 O 5.940238 4.870210 4.142439 4.840169 6.004972 17 S 5.112235 4.254467 3.513263 3.914477 4.918802 18 H 4.875069 4.662249 3.486536 2.137723 2.701343 19 H 4.601011 3.453415 2.143042 2.774141 4.221377 6 7 8 9 10 6 C 0.000000 7 H 4.881341 0.000000 8 H 2.183492 4.769045 0.000000 9 H 3.442332 2.442796 2.493090 0.000000 10 C 4.218956 1.080273 4.573274 2.638728 0.000000 11 C 3.673907 4.021916 5.302197 4.656474 2.941915 12 H 2.130379 5.614211 4.305295 5.012573 4.657201 13 H 1.088483 5.939575 2.457672 4.305693 5.305000 14 H 4.601180 3.724655 6.001905 4.924584 2.703065 15 O 5.204538 4.318533 6.186453 5.148556 3.668063 16 O 6.456916 3.372966 6.672301 4.809781 3.408808 17 S 5.415194 3.542643 5.897930 4.466002 3.221866 18 H 4.042900 5.102430 5.933747 5.611927 4.022427 19 H 4.920780 1.796924 5.561056 3.718885 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636189 0.000000 13 H 4.571994 2.494257 0.000000 14 H 1.080746 3.716931 5.560858 0.000000 15 O 3.268535 4.820511 6.066326 3.090258 0.000000 16 O 4.858068 6.706634 7.440416 4.339765 2.617072 17 S 3.980988 5.544271 6.341099 3.707570 1.408005 18 H 1.080616 2.436047 4.763693 1.799617 3.752387 19 H 2.704733 4.924494 6.003576 2.091515 3.497488 16 17 18 19 16 O 0.000000 17 S 1.408562 0.000000 18 H 5.692071 4.719785 0.000000 19 H 3.324601 3.255745 3.727703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6109033 0.5712408 0.5200553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1564427301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128925713512E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025096 -0.000033371 -0.000031801 2 6 -0.000005616 0.000005649 0.000031486 3 6 -0.000095980 0.000009007 0.000120185 4 6 -0.000132741 0.000006654 0.000083184 5 6 -0.000118382 -0.000039712 0.000036336 6 6 -0.000035599 -0.000047583 -0.000012528 7 1 -0.000013450 0.000005354 0.000021255 8 1 0.000011721 0.000000363 -0.000005020 9 1 0.000003521 0.000003731 0.000002159 10 6 -0.000179130 0.000051520 0.000214592 11 6 -0.000171599 0.000030012 0.000093305 12 1 -0.000013603 -0.000006413 0.000004327 13 1 -0.000000481 -0.000006602 -0.000003055 14 1 -0.000016739 0.000004942 0.000009734 15 8 0.000455283 0.000079838 -0.000065416 16 8 -0.000200911 -0.000155225 -0.000142824 17 16 0.000529317 0.000087382 -0.000384833 18 1 -0.000016379 0.000001311 0.000006611 19 1 -0.000024329 0.000003144 0.000022303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529317 RMS 0.000128024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025707791 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.95892 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726846 -1.192960 -0.539029 2 6 0 -1.621518 -1.544309 0.145827 3 6 0 -0.788168 -0.553754 0.849381 4 6 0 -1.186355 0.873970 0.729542 5 6 0 -2.418750 1.168373 -0.021665 6 6 0 -3.142069 0.202396 -0.619639 7 1 0 0.579773 -1.987110 1.656286 8 1 0 -3.346124 -1.928392 -1.050674 9 1 0 -1.302805 -2.584055 0.218465 10 6 0 0.279338 -0.953850 1.560956 11 6 0 -0.467993 1.876027 1.263384 12 1 0 -2.714339 2.216764 -0.073869 13 1 0 -4.050769 0.422709 -1.176890 14 1 0 0.451941 1.732122 1.812027 15 8 0 1.969681 1.259331 -0.861855 16 8 0 3.194338 -0.965750 -0.228703 17 16 0 2.269488 -0.116217 -0.866364 18 1 0 -0.742154 2.917376 1.173368 19 1 0 0.914450 -0.284196 2.122387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473316 0.000000 4 C 2.873078 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439055 2.875870 2.469031 1.346802 7 H 4.047692 2.706149 2.139362 3.487670 4.665162 8 H 1.089104 2.133870 3.470299 3.960682 3.392468 9 H 2.129985 1.089921 2.187471 3.497527 3.922208 10 C 3.674813 2.442230 1.343869 2.486047 3.779973 11 C 4.215423 3.778657 2.485507 1.343559 2.440815 12 H 3.441329 3.922779 3.498327 2.187075 1.090514 13 H 2.184038 3.394112 3.962804 3.470300 2.134021 14 H 4.918155 4.220243 2.773046 2.142945 3.452695 15 O 5.308042 4.666105 3.717707 3.555504 4.469063 16 O 5.933662 4.864923 4.146367 4.846986 6.008669 17 S 5.121511 4.266603 3.533339 3.933222 4.933889 18 H 4.875056 4.662162 3.486522 2.137711 2.701497 19 H 4.600872 3.453377 2.142922 2.773942 4.221036 6 7 8 9 10 6 C 0.000000 7 H 4.881176 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442903 2.493143 0.000000 10 C 4.218758 1.080267 4.573218 2.638755 0.000000 11 C 3.673894 4.021942 5.302085 4.656297 2.941981 12 H 2.130375 5.614015 4.305301 5.012559 4.656989 13 H 1.088486 5.939363 2.457667 4.305688 5.304765 14 H 4.601083 3.724686 6.001643 4.924221 2.703196 15 O 5.225492 4.337310 6.201211 5.162158 3.691265 16 O 6.455033 3.381170 6.661829 4.800330 3.420562 17 S 5.426539 3.566391 5.903647 4.475305 3.248724 18 H 4.042967 5.102420 5.933674 5.611766 4.022445 19 H 4.920450 1.796991 5.560953 3.718937 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636364 0.000000 13 H 4.572018 2.494260 0.000000 14 H 1.080739 3.717097 5.560808 0.000000 15 O 3.292295 4.845373 6.086460 3.110741 0.000000 16 O 4.869773 6.713034 7.437637 4.354748 2.617566 17 S 3.999833 5.559620 6.350788 3.727414 1.407849 18 H 1.080591 2.436385 4.763823 1.799605 3.774294 19 H 2.704737 4.924069 6.003195 2.091836 3.521603 16 17 18 19 16 O 0.000000 17 S 1.408427 0.000000 18 H 5.704423 4.736368 0.000000 19 H 3.345150 3.285876 3.727606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025825 0.5685105 0.5181524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8684819694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129513347310E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023765 -0.000032668 -0.000028260 2 6 -0.000006785 0.000003853 0.000032453 3 6 -0.000090359 0.000004912 0.000117342 4 6 -0.000122740 0.000003920 0.000075823 5 6 -0.000109363 -0.000038738 0.000032456 6 6 -0.000032480 -0.000045686 -0.000011919 7 1 -0.000013632 0.000004803 0.000020822 8 1 0.000011188 0.000000432 -0.000004431 9 1 0.000003117 0.000003380 0.000002378 10 6 -0.000176906 0.000046082 0.000207764 11 6 -0.000154447 0.000026812 0.000079042 12 1 -0.000012524 -0.000006104 0.000003841 13 1 -0.000000322 -0.000006258 -0.000002850 14 1 -0.000015047 0.000004507 0.000008299 15 8 0.000435474 0.000075710 -0.000052093 16 8 -0.000204950 -0.000138291 -0.000146079 17 16 0.000504616 0.000089742 -0.000361040 18 1 -0.000014539 0.000001178 0.000005120 19 1 -0.000024066 0.000002413 0.000021331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504616 RMS 0.000121957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027864850 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.22807 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725752 -1.194863 -0.540712 2 6 0 -1.622017 -1.544514 0.147555 3 6 0 -0.793679 -0.552965 0.855642 4 6 0 -1.193016 0.874269 0.733707 5 6 0 -2.424582 1.166607 -0.019714 6 6 0 -3.144160 0.199606 -0.620532 7 1 0 0.571435 -1.984628 1.670221 8 1 0 -3.341394 -1.930998 -1.055685 9 1 0 -1.300977 -2.583577 0.219809 10 6 0 0.270053 -0.951781 1.573460 11 6 0 -0.476382 1.877533 1.267550 12 1 0 -2.722638 2.214318 -0.071219 13 1 0 -4.052142 0.418386 -1.179560 14 1 0 0.442943 1.734998 1.817554 15 8 0 1.987464 1.263962 -0.863995 16 8 0 3.188881 -0.974825 -0.232728 17 16 0 2.278614 -0.113262 -0.874935 18 1 0 -0.751564 2.918494 1.176454 19 1 0 0.901760 -0.281121 2.137524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873105 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526463 1.473044 0.000000 6 C 1.458074 2.439022 2.875797 2.469028 1.346799 7 H 4.047640 2.706186 2.139330 3.487640 4.665005 8 H 1.089085 2.133873 3.470301 3.960679 3.392482 9 H 2.130000 1.089926 2.187468 3.497491 3.922210 10 C 3.674733 2.442225 1.343817 2.486003 3.779791 11 C 4.215340 3.778527 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498257 2.187094 1.090499 13 H 2.184035 3.394071 3.962720 3.470306 2.134018 14 H 4.917940 4.219970 2.772956 2.142880 3.452726 15 O 5.325855 4.683921 3.740739 3.580498 4.493154 16 O 5.926733 4.859414 4.150097 4.853264 6.011828 17 S 5.130813 4.278889 3.553480 3.951602 4.948689 18 H 4.875016 4.662055 3.486506 2.137700 2.701650 19 H 4.600730 3.453344 2.142810 2.773754 4.220680 6 7 8 9 10 6 C 0.000000 7 H 4.880990 0.000000 8 H 2.183514 4.769032 0.000000 9 H 3.442325 2.443022 2.493200 0.000000 10 C 4.218547 1.080263 4.573163 2.638800 0.000000 11 C 3.673871 4.021984 5.301945 4.656094 2.942067 12 H 2.130373 5.613793 4.305308 5.012545 4.656752 13 H 1.088489 5.939123 2.457664 4.305685 5.304512 14 H 4.600978 3.724760 6.001352 4.923833 2.703378 15 O 5.246493 4.356687 6.216208 5.176102 3.714862 16 O 6.452681 3.389977 6.651016 4.790793 3.432551 17 S 5.437746 3.590862 5.909427 4.484907 3.275984 18 H 4.043022 5.102425 5.933569 5.611578 4.022480 19 H 4.920105 1.797060 5.560848 3.719003 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636548 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080731 3.717272 5.560750 0.000000 15 O 3.315191 4.869982 6.106670 3.130196 0.000000 16 O 4.880670 6.718837 7.434376 4.368864 2.618028 17 S 4.017899 5.574595 6.360340 3.746365 1.407705 18 H 1.080567 2.436736 4.763943 1.799589 3.795153 19 H 2.704795 4.923618 6.002791 2.092279 3.546146 16 17 18 19 16 O 0.000000 17 S 1.408300 0.000000 18 H 5.715841 4.752023 0.000000 19 H 3.366043 3.316446 3.727556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943726 0.5658380 0.5162768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5857138363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130071708872E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022481 -0.000032074 -0.000024837 2 6 -0.000007653 0.000002244 0.000033130 3 6 -0.000084676 0.000001475 0.000114091 4 6 -0.000113345 0.000001648 0.000068949 5 6 -0.000101111 -0.000037773 0.000028919 6 6 -0.000029768 -0.000044042 -0.000011186 7 1 -0.000013695 0.000004370 0.000020255 8 1 0.000010661 0.000000464 -0.000003863 9 1 0.000002764 0.000003063 0.000002558 10 6 -0.000173744 0.000041521 0.000199898 11 6 -0.000138939 0.000023947 0.000066097 12 1 -0.000011542 -0.000005818 0.000003400 13 1 -0.000000206 -0.000005961 -0.000002634 14 1 -0.000013517 0.000004120 0.000006998 15 8 0.000417588 0.000071055 -0.000040255 16 8 -0.000208193 -0.000122486 -0.000149352 17 16 0.000479475 0.000091445 -0.000336215 18 1 -0.000012890 0.000001009 0.000003800 19 1 -0.000023691 0.000001793 0.000020247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479475 RMS 0.000116080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030133312 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.49723 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724686 -1.196822 -0.542285 2 6 0 -1.622581 -1.544816 0.149409 3 6 0 -0.799222 -0.552303 0.861960 4 6 0 -1.199492 0.874475 0.737689 5 6 0 -2.430256 1.164783 -0.017873 6 6 0 -3.146188 0.196773 -0.621410 7 1 0 0.562759 -1.982347 1.684496 8 1 0 -3.336729 -1.933638 -1.060526 9 1 0 -1.299282 -2.583206 0.221352 10 6 0 0.260576 -0.949885 1.586162 11 6 0 -0.484336 1.878945 1.271189 12 1 0 -2.730707 2.211825 -0.068747 13 1 0 -4.053464 0.414042 -1.182177 14 1 0 0.434438 1.737760 1.822444 15 8 0 2.005397 1.268756 -0.865743 16 8 0 3.183045 -0.983842 -0.237031 17 16 0 2.287642 -0.110117 -0.883428 18 1 0 -0.760367 2.919544 1.178798 19 1 0 0.888829 -0.278251 2.152915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873121 2.525480 1.487063 0.000000 5 C 2.436981 2.832358 2.526413 1.473069 0.000000 6 C 1.458093 2.438991 2.875718 2.469019 1.346795 7 H 4.047579 2.706221 2.139295 3.487608 4.664829 8 H 1.089067 2.133876 3.470300 3.960664 3.392496 9 H 2.130019 1.089932 2.187466 3.497445 3.922213 10 C 3.674650 2.442229 1.343768 2.485960 3.779594 11 C 4.215235 3.778377 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498178 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.917701 4.219678 2.772875 2.142821 3.452759 15 O 5.343911 4.702015 3.763921 3.605241 4.517157 16 O 5.919445 4.853666 4.153608 4.859017 6.014463 17 S 5.140111 4.291265 3.573603 3.969577 4.963176 18 H 4.874952 4.661928 3.486491 2.137689 2.701803 19 H 4.600584 3.453318 2.142705 2.773577 4.220308 6 7 8 9 10 6 C 0.000000 7 H 4.880784 0.000000 8 H 2.183525 4.769017 0.000000 9 H 3.442325 2.443157 2.493259 0.000000 10 C 4.218322 1.080260 4.573109 2.638863 0.000000 11 C 3.673839 4.022041 5.301776 4.655866 2.942174 12 H 2.130374 5.613542 4.305316 5.012530 4.656491 13 H 1.088492 5.938856 2.457663 4.305684 5.304238 14 H 4.600864 3.724875 6.001032 4.923417 2.703608 15 O 5.267606 4.376596 6.231498 5.190403 3.738798 16 O 6.449867 3.399291 6.639857 4.781143 3.444708 17 S 5.448793 3.615896 5.915246 4.494744 3.303495 18 H 4.043065 5.102444 5.933430 5.611363 4.022531 19 H 4.919745 1.797131 5.560742 3.719084 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636744 0.000000 13 H 4.572047 2.494280 0.000000 14 H 1.080723 3.717457 5.560687 0.000000 15 O 3.337301 4.894411 6.127027 3.148686 0.000000 16 O 4.890804 6.724066 7.430642 4.382167 2.618460 17 S 4.035171 5.589180 6.369742 3.764406 1.407574 18 H 1.080544 2.437104 4.764056 1.799570 3.815062 19 H 2.704907 4.923140 6.002364 2.092841 3.571029 16 17 18 19 16 O 0.000000 17 S 1.408180 0.000000 18 H 5.726385 4.766757 0.000000 19 H 3.387200 3.347286 3.727553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862965 0.5632261 0.5144279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3083374573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130601940638E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021212 -0.000031569 -0.000021482 2 6 -0.000008212 0.000000817 0.000033507 3 6 -0.000078913 -0.000001296 0.000110311 4 6 -0.000104491 -0.000000164 0.000062485 5 6 -0.000093545 -0.000036798 0.000025666 6 6 -0.000027429 -0.000042621 -0.000010322 7 1 -0.000013620 0.000004046 0.000019545 8 1 0.000010130 0.000000459 -0.000003310 9 1 0.000002463 0.000002781 0.000002699 10 6 -0.000169438 0.000037782 0.000190908 11 6 -0.000124986 0.000021401 0.000054395 12 1 -0.000010644 -0.000005557 0.000002993 13 1 -0.000000128 -0.000005706 -0.000002409 14 1 -0.000012139 0.000003779 0.000005817 15 8 0.000401363 0.000065716 -0.000029642 16 8 -0.000210638 -0.000107651 -0.000152566 17 16 0.000453615 0.000092485 -0.000310294 18 1 -0.000011424 0.000000812 0.000002644 19 1 -0.000023176 0.000001285 0.000019055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453615 RMS 0.000110315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032543119 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.76640 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723650 -1.198848 -0.543736 2 6 0 -1.623197 -1.545213 0.151383 3 6 0 -0.804775 -0.551749 0.868306 4 6 0 -1.205793 0.874599 0.741480 5 6 0 -2.435790 1.162899 -0.016143 6 6 0 -3.148168 0.193885 -0.622263 7 1 0 0.553820 -1.980228 1.699023 8 1 0 -3.332135 -1.936330 -1.065171 9 1 0 -1.297694 -2.582937 0.223087 10 6 0 0.250962 -0.948128 1.598984 11 6 0 -0.491886 1.880279 1.274318 12 1 0 -2.738573 2.209280 -0.066454 13 1 0 -4.054755 0.409654 -1.184725 14 1 0 0.426398 1.740432 1.826716 15 8 0 2.023540 1.273714 -0.867104 16 8 0 3.176821 -0.992821 -0.241639 17 16 0 2.296534 -0.106791 -0.891794 18 1 0 -0.768615 2.920537 1.180440 19 1 0 0.875725 -0.275540 2.168456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873126 2.525457 1.487067 0.000000 5 C 2.437020 2.832357 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 4.047509 2.706258 2.139258 3.487573 4.664634 8 H 1.089049 2.133880 3.470294 3.960636 3.392509 9 H 2.130040 1.089938 2.187465 3.497390 3.922217 10 C 3.674565 2.442239 1.343722 2.485917 3.779380 11 C 4.215106 3.778207 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498089 2.187131 1.090468 13 H 2.184030 3.393989 3.962524 3.470306 2.134012 14 H 4.917440 4.219365 2.772802 2.142767 3.452795 15 O 5.362270 4.720419 3.787259 3.629797 4.541149 16 O 5.911791 4.847657 4.156878 4.864267 6.016593 17 S 5.149367 4.303669 3.593613 3.987105 4.977325 18 H 4.874862 4.661780 3.486475 2.137679 2.701958 19 H 4.600433 3.453298 2.142607 2.773409 4.219919 6 7 8 9 10 6 C 0.000000 7 H 4.880558 0.000000 8 H 2.183536 4.768998 0.000000 9 H 3.442327 2.443307 2.493322 0.000000 10 C 4.218082 1.080259 4.573057 2.638945 0.000000 11 C 3.673797 4.022112 5.301578 4.655612 2.942298 12 H 2.130377 5.613264 4.305326 5.012516 4.656203 13 H 1.088494 5.938560 2.457665 4.305685 5.303943 14 H 4.600742 3.725030 6.000680 4.922971 2.703886 15 O 5.288907 4.396956 6.247148 5.205081 3.763005 16 O 6.446599 3.408999 6.628342 4.771344 3.456956 17 S 5.459655 3.641311 5.921079 4.504746 3.331094 18 H 4.043098 5.102475 5.933259 5.611121 4.022597 19 H 4.919369 1.797206 5.560634 3.719179 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.636952 0.000000 13 H 4.572053 2.494297 0.000000 14 H 1.080715 3.717653 5.560618 0.000000 15 O 3.358716 4.918744 6.147613 3.166284 0.000000 16 O 4.900229 6.728746 7.426442 4.394724 2.618864 17 S 4.051639 5.603362 6.378981 3.781526 1.407455 18 H 1.080522 2.437491 4.764164 1.799548 3.834134 19 H 2.705069 4.922631 6.001912 2.093520 3.596149 16 17 18 19 16 O 0.000000 17 S 1.408068 0.000000 18 H 5.736126 4.780586 0.000000 19 H 3.408532 3.378210 3.727591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783784 0.5606772 0.5126047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0365525084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131104765360E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019934 -0.000031123 -0.000018184 2 6 -0.000008459 -0.000000424 0.000033595 3 6 -0.000073089 -0.000003414 0.000105936 4 6 -0.000096134 -0.000001539 0.000056356 5 6 -0.000086580 -0.000035807 0.000022655 6 6 -0.000025432 -0.000041402 -0.000009331 7 1 -0.000013396 0.000003820 0.000018693 8 1 0.000009588 0.000000417 -0.000002770 9 1 0.000002208 0.000002534 0.000002805 10 6 -0.000163870 0.000034795 0.000180811 11 6 -0.000112477 0.000019172 0.000043854 12 1 -0.000009823 -0.000005316 0.000002615 13 1 -0.000000084 -0.000005489 -0.000002172 14 1 -0.000010908 0.000003481 0.000004750 15 8 0.000386537 0.000059518 -0.000020000 16 8 -0.000212308 -0.000093627 -0.000155658 17 16 0.000426930 0.000092919 -0.000283358 18 1 -0.000010131 0.000000599 0.000001641 19 1 -0.000022507 0.000000885 0.000017763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426930 RMS 0.000104618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035137602 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.03556 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722646 -1.200952 -0.545052 2 6 0 -1.623849 -1.545700 0.153469 3 6 0 -0.810315 -0.551285 0.874645 4 6 0 -1.211928 0.874652 0.745073 5 6 0 -2.441201 1.160951 -0.014523 6 6 0 -3.150115 0.190927 -0.623078 7 1 0 0.544701 -1.978225 1.713707 8 1 0 -3.327619 -1.939098 -1.069587 9 1 0 -1.296189 -2.582763 0.225009 10 6 0 0.241274 -0.946470 1.611846 11 6 0 -0.499065 1.881552 1.276956 12 1 0 -2.746263 2.206677 -0.064340 13 1 0 -4.056039 0.405195 -1.187184 14 1 0 0.418786 1.743041 1.830391 15 8 0 2.041959 1.278833 -0.868074 16 8 0 3.170202 -1.001790 -0.246579 17 16 0 2.305253 -0.103298 -0.899985 18 1 0 -0.776368 2.921484 1.181419 19 1 0 0.862520 -0.272936 2.184038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473361 0.000000 4 C 2.873120 2.525426 1.487071 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438932 2.875538 2.468985 1.346790 7 H 4.047432 2.706294 2.139217 3.487535 4.664420 8 H 1.089031 2.133884 3.470285 3.960596 3.392521 9 H 2.130065 1.089944 2.187465 3.497325 3.922222 10 C 3.674478 2.442257 1.343680 2.485875 3.779149 11 C 4.214956 3.778017 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497991 2.187150 1.090453 13 H 2.184028 3.393949 3.962413 3.470299 2.134011 14 H 4.917155 4.219033 2.772737 2.142718 3.452834 15 O 5.380997 4.739164 3.810757 3.654228 4.565213 16 O 5.903762 4.841363 4.159882 4.869032 6.018235 17 S 5.158545 4.316032 3.613415 4.004143 4.991112 18 H 4.874749 4.661613 3.486458 2.137670 2.702115 19 H 4.600278 3.453283 2.142514 2.773250 4.219512 6 7 8 9 10 6 C 0.000000 7 H 4.880313 0.000000 8 H 2.183548 4.768975 0.000000 9 H 3.442332 2.443474 2.493389 0.000000 10 C 4.217828 1.080260 4.573006 2.639046 0.000000 11 C 3.673745 4.022197 5.301353 4.655331 2.942441 12 H 2.130383 5.612958 4.305339 5.012502 4.655890 13 H 1.088497 5.938238 2.457668 4.305689 5.303627 14 H 4.600611 3.725223 6.000297 4.922496 2.704208 15 O 5.310479 4.417669 6.263230 5.220151 3.787405 16 O 6.442882 3.418977 6.616462 4.761357 3.469211 17 S 5.470309 3.666916 5.926902 4.514835 3.358607 18 H 4.043121 5.102519 5.933057 5.610853 4.022677 19 H 4.918975 1.797283 5.560525 3.719290 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637173 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080706 3.717862 5.560544 0.000000 15 O 3.379530 4.943071 6.168521 3.183063 0.000000 16 O 4.909006 6.732907 7.421786 4.406608 2.619242 17 S 4.067296 5.617126 6.388042 3.797720 1.407348 18 H 1.080502 2.437899 4.764266 1.799524 3.852492 19 H 2.705278 4.922093 6.001435 2.094309 3.621388 16 17 18 19 16 O 0.000000 17 S 1.407964 0.000000 18 H 5.745144 4.793531 0.000000 19 H 3.429945 3.409025 3.727670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706439 0.5581943 0.5108064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7705865788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131580653961E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018636 -0.000030716 -0.000014941 2 6 -0.000008413 -0.000001491 0.000033394 3 6 -0.000067226 -0.000004900 0.000100949 4 6 -0.000088237 -0.000002498 0.000050525 5 6 -0.000080159 -0.000034793 0.000019845 6 6 -0.000023742 -0.000040353 -0.000008225 7 1 -0.000013017 0.000003676 0.000017708 8 1 0.000009029 0.000000340 -0.000002242 9 1 0.000001996 0.000002322 0.000002876 10 6 -0.000157033 0.000032479 0.000169729 11 6 -0.000101297 0.000017250 0.000034382 12 1 -0.000009068 -0.000005098 0.000002263 13 1 -0.000000071 -0.000005307 -0.000001923 14 1 -0.000009814 0.000003228 0.000003786 15 8 0.000372858 0.000052252 -0.000011101 16 8 -0.000213250 -0.000080258 -0.000158584 17 16 0.000399487 0.000092898 -0.000255615 18 1 -0.000008998 0.000000379 0.000000778 19 1 -0.000021680 0.000000591 0.000016397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399487 RMS 0.000098988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037979911 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.30472 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721676 -1.203146 -0.546217 2 6 0 -1.624518 -1.546272 0.155661 3 6 0 -0.815814 -0.550891 0.880942 4 6 0 -1.217904 0.874646 0.748458 5 6 0 -2.446509 1.158934 -0.013013 6 6 0 -3.152045 0.187881 -0.623844 7 1 0 0.535494 -1.976291 1.728450 8 1 0 -3.323188 -1.941964 -1.073740 9 1 0 -1.294735 -2.582674 0.227110 10 6 0 0.231578 -0.944869 1.624662 11 6 0 -0.505911 1.882781 1.279116 12 1 0 -2.753807 2.204008 -0.062410 13 1 0 -4.057341 0.400636 -1.189533 14 1 0 0.411568 1.745616 1.833486 15 8 0 2.060720 1.284108 -0.868638 16 8 0 3.163177 -1.010774 -0.251882 17 16 0 2.313760 -0.099649 -0.907953 18 1 0 -0.783691 2.922398 1.181775 19 1 0 0.849293 -0.270386 2.199550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873105 2.525388 1.487073 0.000000 5 C 2.437097 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468960 1.346788 7 H 4.047347 2.706332 2.139174 3.487496 4.664189 8 H 1.089014 2.133888 3.470272 3.960546 3.392532 9 H 2.130092 1.089951 2.187465 3.497252 3.922228 10 C 3.674388 2.442282 1.343640 2.485833 3.778904 11 C 4.214783 3.777808 2.485426 1.343453 2.441203 12 H 3.441482 3.922684 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962293 3.470288 2.134010 14 H 4.916848 4.218681 2.772679 2.142674 3.452877 15 O 5.400157 4.758280 3.834411 3.678592 4.589431 16 O 5.895348 4.834757 4.162590 4.873332 6.019407 17 S 5.167608 4.328282 3.632905 4.020647 5.004508 18 H 4.874613 4.661428 3.486441 2.137661 2.702275 19 H 4.600119 3.453275 2.142427 2.773098 4.219087 6 7 8 9 10 6 C 0.000000 7 H 4.880048 0.000000 8 H 2.183561 4.768949 0.000000 9 H 3.442340 2.443657 2.493460 0.000000 10 C 4.217559 1.080263 4.572957 2.639165 0.000000 11 C 3.673686 4.022295 5.301100 4.655024 2.942600 12 H 2.130392 5.612627 4.305353 5.012489 4.655552 13 H 1.088499 5.937890 2.457675 4.305695 5.303292 14 H 4.600473 3.725450 5.999884 4.921992 2.704572 15 O 5.332407 4.438624 6.279815 5.235623 3.811908 16 O 6.438723 3.429089 6.604203 4.751135 3.481383 17 S 5.480731 3.692511 5.932688 4.524933 3.385855 18 H 4.043136 5.102573 5.932825 5.610559 4.022770 19 H 4.918564 1.797364 5.560414 3.719416 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080698 3.718084 5.560465 0.000000 15 O 3.399831 4.967484 6.189845 3.199089 0.000000 16 O 4.917196 6.736574 7.416681 4.417895 2.619596 17 S 4.082137 5.630454 6.396914 3.812981 1.407252 18 H 1.080482 2.438327 4.764365 1.799497 3.870254 19 H 2.705532 4.921526 6.000935 2.095201 3.646613 16 17 18 19 16 O 0.000000 17 S 1.407867 0.000000 18 H 5.753519 4.805615 0.000000 19 H 3.451340 3.439533 3.727784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631201 0.5557807 0.5090320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5107241430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132029992124E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017312 -0.000030330 -0.000011769 2 6 -0.000008090 -0.000002392 0.000032915 3 6 -0.000061373 -0.000005791 0.000095399 4 6 -0.000080782 -0.000003076 0.000044944 5 6 -0.000074238 -0.000033754 0.000017227 6 6 -0.000022328 -0.000039450 -0.000007021 7 1 -0.000012499 0.000003601 0.000016620 8 1 0.000008455 0.000000232 -0.000001730 9 1 0.000001825 0.000002144 0.000002910 10 6 -0.000148996 0.000030744 0.000157858 11 6 -0.000091330 0.000015631 0.000025894 12 1 -0.000008372 -0.000004899 0.000001930 13 1 -0.000000087 -0.000005156 -0.000001665 14 1 -0.000008842 0.000003015 0.000002910 15 8 0.000360082 0.000043740 -0.000002741 16 8 -0.000213530 -0.000067398 -0.000161307 17 16 0.000371508 0.000092581 -0.000227399 18 1 -0.000008018 0.000000164 0.000000048 19 1 -0.000020698 0.000000394 0.000014974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371508 RMS 0.000093457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041141355 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.57388 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720741 -1.205443 -0.547216 2 6 0 -1.625187 -1.546923 0.157951 3 6 0 -0.821244 -0.550544 0.887159 4 6 0 -1.223731 0.874596 0.751626 5 6 0 -2.451729 1.156843 -0.011616 6 6 0 -3.153975 0.184732 -0.624548 7 1 0 0.526293 -1.974376 1.743150 8 1 0 -3.318852 -1.944954 -1.077594 9 1 0 -1.293301 -2.582662 0.229383 10 6 0 0.221946 -0.943281 1.637346 11 6 0 -0.512458 1.883988 1.280810 12 1 0 -2.761235 2.201266 -0.060669 13 1 0 -4.058689 0.395946 -1.191749 14 1 0 0.404710 1.748190 1.836014 15 8 0 2.079886 1.289531 -0.868770 16 8 0 3.155733 -1.019801 -0.257577 17 16 0 2.322013 -0.095855 -0.915656 18 1 0 -0.790647 2.923295 1.181541 19 1 0 0.836128 -0.267833 2.214877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873080 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 4.047254 2.706370 2.139129 3.487455 4.663942 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089957 2.187467 3.497172 3.922236 10 C 3.674296 2.442314 1.343603 2.485791 3.778643 11 C 4.214590 3.777582 2.485408 1.343434 2.441286 12 H 3.441516 3.922667 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962165 3.470274 2.134009 14 H 4.916521 4.218311 2.772628 2.142635 3.452923 15 O 5.419808 4.777782 3.858202 3.702936 4.613877 16 O 5.886536 4.827807 4.164970 4.877185 6.020126 17 S 5.176514 4.340348 3.651979 4.036570 5.017485 18 H 4.874457 4.661227 3.486424 2.137652 2.702438 19 H 4.599955 3.453272 2.142345 2.772952 4.218647 6 7 8 9 10 6 C 0.000000 7 H 4.879766 0.000000 8 H 2.183574 4.768920 0.000000 9 H 3.442350 2.443855 2.493534 0.000000 10 C 4.217277 1.080268 4.572909 2.639301 0.000000 11 C 3.673618 4.022404 5.300821 4.654694 2.942774 12 H 2.130402 5.612271 4.305370 5.012477 4.655191 13 H 1.088501 5.937518 2.457683 4.305705 5.302938 14 H 4.600327 3.725708 5.999445 4.921462 2.704974 15 O 5.354767 4.459694 6.296973 5.251497 3.836406 16 O 6.434127 3.439197 6.591554 4.740630 3.493379 17 S 5.490894 3.717889 5.938412 4.534955 3.412657 18 H 4.043143 5.102638 5.932567 5.610243 4.022873 19 H 4.918137 1.797446 5.560302 3.719555 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080690 3.718318 5.560382 0.000000 15 O 3.419696 4.992067 6.211676 3.214410 0.000000 16 O 4.924861 6.739774 7.411134 4.428659 2.619927 17 S 4.096152 5.643330 6.405580 3.827301 1.407167 18 H 1.080464 2.438776 4.764461 1.799468 3.887533 19 H 2.705827 4.920932 6.000411 2.096188 3.671674 16 17 18 19 16 O 0.000000 17 S 1.407776 0.000000 18 H 5.761335 4.816861 0.000000 19 H 3.472615 3.469534 3.727932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558358 0.5534407 0.5072813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2573346835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000408 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132453224252E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015977 -0.000029941 -0.000008697 2 6 -0.000007511 -0.000003134 0.000032182 3 6 -0.000055597 -0.000006140 0.000089342 4 6 -0.000073761 -0.000003308 0.000039616 5 6 -0.000068774 -0.000032684 0.000014792 6 6 -0.000021165 -0.000038667 -0.000005736 7 1 -0.000011851 0.000003577 0.000015453 8 1 0.000007865 0.000000095 -0.000001244 9 1 0.000001690 0.000001997 0.000002914 10 6 -0.000139909 0.000029506 0.000145453 11 6 -0.000082466 0.000014302 0.000018295 12 1 -0.000007732 -0.000004721 0.000001620 13 1 -0.000000123 -0.000005033 -0.000001398 14 1 -0.000007987 0.000002841 0.000002119 15 8 0.000347969 0.000033796 0.000005236 16 8 -0.000213185 -0.000054983 -0.000163776 17 16 0.000343310 0.000092248 -0.000199134 18 1 -0.000007168 -0.000000037 -0.000000573 19 1 -0.000019585 0.000000285 0.000013536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347969 RMS 0.000088083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044692053 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.84304 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719845 -1.207855 -0.548033 2 6 0 -1.625835 -1.547646 0.160329 3 6 0 -0.826573 -0.550222 0.893258 4 6 0 -1.229412 0.874515 0.754561 5 6 0 -2.456882 1.154675 -0.010335 6 6 0 -3.155923 0.181462 -0.625175 7 1 0 0.517198 -1.972431 1.757708 8 1 0 -3.314618 -1.948092 -1.081110 9 1 0 -1.291855 -2.582716 0.231818 10 6 0 0.212452 -0.941663 1.649814 11 6 0 -0.518740 1.885194 1.282044 12 1 0 -2.768574 2.198443 -0.059121 13 1 0 -4.060110 0.391096 -1.193806 14 1 0 0.398183 1.750798 1.837979 15 8 0 2.099506 1.295087 -0.868426 16 8 0 3.147860 -1.028896 -0.263696 17 16 0 2.329971 -0.091928 -0.923051 18 1 0 -0.797297 2.924188 1.180745 19 1 0 0.823112 -0.265221 2.229906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.047156 2.706410 2.139083 3.487413 4.663681 8 H 1.088980 2.133898 3.470237 3.960414 3.392555 9 H 2.130156 1.089964 2.187470 3.497085 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778369 11 C 4.214379 3.777339 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.916175 4.217925 2.772583 2.142600 3.452973 15 O 5.439992 4.797669 3.882091 3.727286 4.638610 16 O 5.877315 4.820483 4.166988 4.880607 6.020407 17 S 5.185227 4.352152 3.670529 4.051865 5.030013 18 H 4.874284 4.661011 3.486407 2.137643 2.702605 19 H 4.599788 3.453274 2.142268 2.772814 4.218192 6 7 8 9 10 6 C 0.000000 7 H 4.879468 0.000000 8 H 2.183589 4.768889 0.000000 9 H 3.442363 2.444067 2.493612 0.000000 10 C 4.216982 1.080275 4.572863 2.639452 0.000000 11 C 3.673543 4.022523 5.300520 4.654342 2.942961 12 H 2.130415 5.611894 4.305389 5.012467 4.654808 13 H 1.088504 5.937125 2.457694 4.305717 5.302566 14 H 4.600176 3.725995 5.998980 4.920907 2.705411 15 O 5.377627 4.480731 6.314759 5.267753 3.860772 16 O 6.429099 3.449161 6.578504 4.729794 3.505103 17 S 5.500774 3.742848 5.944049 4.544818 3.438833 18 H 4.043144 5.102711 5.932286 5.609906 4.022987 19 H 4.917696 1.797531 5.560188 3.719707 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080682 3.718565 5.560296 0.000000 15 O 3.439180 5.016894 6.234095 3.229055 0.000000 16 O 4.932057 6.742533 7.405154 4.438970 2.620237 17 S 4.109333 5.655735 6.414029 3.840668 1.407093 18 H 1.080447 2.439243 4.764556 1.799437 3.904425 19 H 2.706159 4.920314 5.999868 2.097261 3.696404 16 17 18 19 16 O 0.000000 17 S 1.407693 0.000000 18 H 5.768669 4.827289 0.000000 19 H 3.493666 3.498827 3.728109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488213 0.5511791 0.5055547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0108976706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132850960589E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014650 -0.000029531 -0.000005774 2 6 -0.000006699 -0.000003720 0.000031222 3 6 -0.000049965 -0.000006018 0.000082920 4 6 -0.000067168 -0.000003240 0.000034533 5 6 -0.000063749 -0.000031594 0.000012547 6 6 -0.000020213 -0.000037985 -0.000004402 7 1 -0.000011092 0.000003599 0.000014232 8 1 0.000007267 -0.000000064 -0.000000789 9 1 0.000001588 0.000001885 0.000002886 10 6 -0.000129995 0.000028689 0.000132801 11 6 -0.000074596 0.000013254 0.000011489 12 1 -0.000007147 -0.000004560 0.000001337 13 1 -0.000000180 -0.000004934 -0.000001124 14 1 -0.000007235 0.000002704 0.000001402 15 8 0.000336305 0.000022284 0.000012955 16 8 -0.000212333 -0.000042868 -0.000166007 17 16 0.000315359 0.000092067 -0.000171234 18 1 -0.000006443 -0.000000215 -0.000001094 19 1 -0.000018357 0.000000249 0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336305 RMS 0.000082948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048752138 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 12.11219 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766650 -1.137298 -0.432193 2 6 0 -1.612207 -1.553255 0.144056 3 6 0 -0.632350 -0.604008 0.661436 4 6 0 -0.931778 0.813441 0.528741 5 6 0 -2.175361 1.198039 -0.124398 6 6 0 -3.057869 0.272123 -0.573641 7 1 0 0.849587 -2.091379 1.129895 8 1 0 -3.505207 -1.847665 -0.804327 9 1 0 -1.384258 -2.612422 0.255791 10 6 0 0.594583 -1.039242 1.109612 11 6 0 0.011473 1.761412 0.853733 12 1 0 -2.372965 2.265488 -0.228617 13 1 0 -3.994957 0.555300 -1.047508 14 1 0 0.818599 1.591814 1.558374 15 8 0 1.399522 1.190486 -0.523501 16 8 0 3.206520 -0.647178 -0.147877 17 16 0 1.930453 -0.169389 -0.579482 18 1 0 -0.093976 2.799185 0.557991 19 1 0 1.197640 -0.470795 1.810850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355663 0.000000 3 C 2.456757 1.459065 0.000000 4 C 2.845265 2.492431 1.454794 0.000000 5 C 2.428612 2.821139 2.499159 1.456368 0.000000 6 C 1.446127 2.436602 2.859399 2.455308 1.355714 7 H 4.053093 2.705899 2.151247 3.460148 4.641534 8 H 1.090216 2.137652 3.456653 3.934602 3.392212 9 H 2.135491 1.089166 2.182576 3.466378 3.910244 10 C 3.699279 2.463013 1.376828 2.469741 3.768395 11 C 4.215933 3.758589 2.459004 1.376223 2.460970 12 H 3.431528 3.911577 3.472167 2.181526 1.090576 13 H 2.179962 3.397546 3.946087 3.454600 2.139199 14 H 4.925892 4.219072 2.780537 2.174816 3.456961 15 O 4.773249 4.128470 2.958512 2.585409 3.597101 16 O 5.999985 4.911857 3.923491 4.440353 5.689466 17 S 4.798054 3.871567 2.880405 3.222806 4.351399 18 H 4.859994 4.628185 3.447067 2.155445 2.713206 19 H 4.603375 3.441680 2.165124 2.797764 4.231705 6 7 8 9 10 6 C 0.000000 7 H 4.874053 0.000000 8 H 2.178721 4.771252 0.000000 9 H 3.436500 2.454711 2.491411 0.000000 10 C 4.230062 1.082789 4.596193 2.668280 0.000000 11 C 3.698140 3.952556 5.304869 4.629905 2.872134 12 H 2.135800 5.586832 4.304816 5.000621 4.638798 13 H 1.087599 5.934273 2.464392 4.306831 5.315976 14 H 4.616717 3.708162 6.008966 4.921880 2.678437 15 O 4.551290 3.715749 5.776296 4.776907 2.878658 16 O 6.345783 3.045252 6.849773 5.010028 2.925271 17 S 5.007827 2.790034 5.693291 4.201595 2.322549 18 H 4.056019 5.013482 5.923311 5.571503 3.938517 19 H 4.934276 1.791964 5.554430 3.697428 1.085608 11 12 13 14 15 11 C 0.000000 12 H 2.666668 0.000000 13 H 4.595748 2.495232 0.000000 14 H 1.084774 3.719308 5.570933 0.000000 15 O 2.037010 3.933732 5.456963 2.198349 0.000000 16 O 4.124664 6.294506 7.356396 3.691415 2.604485 17 S 3.076456 4.956929 5.987880 2.984709 1.460919 18 H 1.084230 2.469286 4.778106 1.814195 2.447054 19 H 2.702926 4.939220 6.015491 2.112291 2.872247 16 17 18 19 16 O 0.000000 17 S 1.429305 0.000000 18 H 4.823789 3.768898 0.000000 19 H 2.811285 2.518243 3.732384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253286 0.6934314 0.5933002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6635062373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.021070 -0.003766 -0.017992 Rot= 0.999996 -0.000244 -0.001394 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392063557229E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.30D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157905 0.000274820 0.000025819 2 6 0.000262440 0.000148668 0.000256956 3 6 -0.000435172 0.000335109 -0.000519743 4 6 -0.000204050 -0.000726372 -0.000499181 5 6 0.000476059 -0.000003141 0.000206155 6 6 -0.000012630 -0.000244401 0.000087375 7 1 0.000048963 0.000018406 -0.000085066 8 1 0.000005765 0.000003085 0.000007329 9 1 0.000004722 0.000008666 0.000008411 10 6 0.001674690 0.000530350 -0.001619109 11 6 0.002569713 -0.000564404 -0.001889023 12 1 0.000024902 -0.000005413 0.000007228 13 1 0.000004578 0.000011826 0.000020074 14 1 -0.000192553 0.000058783 0.000052858 15 8 -0.002272332 0.001017161 0.002061907 16 8 -0.000129665 0.000374950 0.000179958 17 16 -0.001705315 -0.001048548 0.001838761 18 1 0.000156324 -0.000077856 -0.000180445 19 1 -0.000118535 -0.000111689 0.000039737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569713 RMS 0.000798647 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 = 0.000002518 at pt 53 Maximum DWI gradient std dev = 0.064655380 at pt 43 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.26911 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767231 -1.135877 -0.431792 2 6 0 -1.611151 -1.552137 0.145493 3 6 0 -0.633472 -0.602319 0.658278 4 6 0 -0.931409 0.809678 0.525501 5 6 0 -2.172674 1.197558 -0.123254 6 6 0 -3.057729 0.271147 -0.572820 7 1 0 0.855460 -2.088205 1.119225 8 1 0 -3.504708 -1.847614 -0.803618 9 1 0 -1.383787 -2.611349 0.256916 10 6 0 0.605456 -1.034696 1.096136 11 6 0 0.028883 1.755737 0.838092 12 1 0 -2.370629 2.264855 -0.227504 13 1 0 -3.994573 0.556535 -1.045680 14 1 0 0.814912 1.591167 1.568298 15 8 0 1.386612 1.194967 -0.511055 16 8 0 3.205918 -0.645114 -0.146812 17 16 0 1.925024 -0.171662 -0.573977 18 1 0 -0.075879 2.792283 0.536006 19 1 0 1.193240 -0.474647 1.817287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357590 0.000000 3 C 2.454765 1.456351 0.000000 4 C 2.841098 2.486890 1.449183 0.000000 5 C 2.427677 2.819282 2.493891 1.453297 0.000000 6 C 1.443605 2.435760 2.855796 2.453071 1.357817 7 H 4.054193 2.705493 2.153427 3.455884 4.637843 8 H 1.090273 2.138616 3.454258 3.930601 3.392680 9 H 2.136645 1.089055 2.181803 3.461244 3.908279 10 C 3.704028 2.466742 1.383333 2.467650 3.766680 11 C 4.218091 3.756519 2.455906 1.383800 2.466294 12 H 3.429870 3.909649 3.467422 2.180805 1.090494 13 H 2.178872 3.397954 3.942515 3.451907 2.140350 14 H 4.926346 4.217880 2.781607 2.178943 3.455712 15 O 4.763773 4.118764 2.945898 2.568291 3.580351 16 O 6.000048 4.910426 3.923125 4.436880 5.685529 17 S 4.792409 3.863662 2.872250 3.214202 4.343851 18 H 4.859059 4.624234 3.442264 2.159344 2.715570 19 H 4.602273 3.438094 2.167135 2.798631 4.229816 6 7 8 9 10 6 C 0.000000 7 H 4.872639 0.000000 8 H 2.177661 4.771402 0.000000 9 H 3.435015 2.455908 2.491251 0.000000 10 C 4.231970 1.083013 4.600364 2.673427 0.000000 11 C 3.704302 3.941847 5.307129 4.626537 2.861038 12 H 2.136872 5.583051 4.304700 4.998589 4.636393 13 H 1.087529 5.933320 2.465460 4.306791 5.317862 14 H 4.617812 3.706898 6.009187 4.920889 2.676185 15 O 4.539760 3.703938 5.767833 4.770003 2.857387 16 O 6.344627 3.034800 6.849080 5.009438 2.908452 17 S 5.002390 2.772010 5.687138 4.194125 2.296816 18 H 4.059193 5.002669 5.922846 5.566664 3.927306 19 H 4.933514 1.790239 5.552017 3.693416 1.085911 11 12 13 14 15 11 C 0.000000 12 H 2.674388 0.000000 13 H 4.601618 2.494988 0.000000 14 H 1.085415 3.718391 5.570861 0.000000 15 O 1.994514 3.916876 5.445234 2.192606 0.000000 16 O 4.102154 6.290652 7.355202 3.695871 2.613130 17 S 3.050271 4.950686 5.982843 2.988186 1.470212 18 H 1.084739 2.475278 4.780843 1.817089 2.405542 19 H 2.699845 4.938340 6.014426 2.114880 2.871616 16 17 18 19 16 O 0.000000 17 S 1.430844 0.000000 18 H 4.801263 3.744415 0.000000 19 H 2.817377 2.519017 3.731645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385000 0.6958247 0.5945597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9812978335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000206 -0.000076 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463523238420E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.75D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.22D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.99D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315765 0.000582733 0.000061260 2 6 0.000510858 0.000374635 0.000569654 3 6 -0.000796776 0.000657495 -0.001165084 4 6 -0.000314115 -0.001519878 -0.001140402 5 6 0.001001778 -0.000076245 0.000493099 6 6 -0.000018802 -0.000509766 0.000223574 7 1 0.000133921 0.000072086 -0.000243869 8 1 0.000015985 0.000003665 0.000015859 9 1 0.000011821 0.000025273 0.000025718 10 6 0.003864943 0.001422355 -0.004086398 11 6 0.006120456 -0.001615846 -0.004881110 12 1 0.000060105 -0.000016032 0.000023871 13 1 0.000011955 0.000030840 0.000040568 14 1 -0.000297394 0.000064424 0.000181605 15 8 -0.005658596 0.002426744 0.005257216 16 8 -0.000242548 0.000818444 0.000454208 17 16 -0.004294450 -0.002382644 0.004533264 18 1 0.000424080 -0.000160616 -0.000500119 19 1 -0.000217457 -0.000197668 0.000137086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006120456 RMS 0.001957223 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 = 0.000005224 at pt 68 Maximum DWI gradient std dev = 0.039074447 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 0.53815 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768002 -1.134299 -0.431546 2 6 0 -1.609964 -1.550967 0.147073 3 6 0 -0.635244 -0.600499 0.654991 4 6 0 -0.931727 0.805572 0.522253 5 6 0 -2.170014 1.197122 -0.121828 6 6 0 -3.057719 0.269839 -0.572111 7 1 0 0.860309 -2.085260 1.110140 8 1 0 -3.504086 -1.847655 -0.803180 9 1 0 -1.383278 -2.610272 0.257836 10 6 0 0.616575 -1.030108 1.083232 11 6 0 0.046885 1.750246 0.822520 12 1 0 -2.368480 2.264182 -0.226525 13 1 0 -3.994069 0.557703 -1.044323 14 1 0 0.809689 1.591661 1.579186 15 8 0 1.373500 1.200549 -0.498800 16 8 0 3.205578 -0.643418 -0.145722 17 16 0 1.920020 -0.174295 -0.568813 18 1 0 -0.059892 2.786131 0.516660 19 1 0 1.187487 -0.479416 1.825227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359950 0.000000 3 C 2.452379 1.453083 0.000000 4 C 2.836324 2.480734 1.443107 0.000000 5 C 2.426734 2.817438 2.488053 1.449657 0.000000 6 C 1.440589 2.434862 2.851605 2.450405 1.360378 7 H 4.055338 2.704666 2.156004 3.451654 4.634073 8 H 1.090325 2.139790 3.451365 3.925992 3.393325 9 H 2.138038 1.088936 2.180934 3.455692 3.906322 10 C 3.709552 2.470864 1.391045 2.466103 3.765343 11 C 4.221003 3.754915 2.453440 1.392929 2.472323 12 H 3.428021 3.907721 3.462308 2.180016 1.090398 13 H 2.177523 3.398510 3.938376 3.448700 2.141735 14 H 4.926842 4.216845 2.783439 2.183478 3.453656 15 O 4.754796 4.109629 2.934291 2.551986 3.563512 16 O 6.000527 4.909056 3.923633 4.434305 5.682003 17 S 4.787275 3.855971 2.865087 3.206717 4.336930 18 H 4.858264 4.620578 3.437939 2.163965 2.717579 19 H 4.600847 3.433680 2.169438 2.800001 4.227838 6 7 8 9 10 6 C 0.000000 7 H 4.871078 0.000000 8 H 2.176331 4.771289 0.000000 9 H 3.433308 2.456775 2.491017 0.000000 10 C 4.234438 1.083270 4.605083 2.679106 0.000000 11 C 3.711491 3.931348 5.310102 4.623673 2.850069 12 H 2.138197 5.579373 4.304572 4.996552 4.634476 13 H 1.087475 5.932280 2.466573 4.306729 5.320308 14 H 4.618673 3.707063 6.009428 4.920499 2.675245 15 O 4.528498 3.694400 5.759778 4.763894 2.837533 16 O 6.343874 3.025952 6.848506 5.008890 2.891849 17 S 4.997515 2.755659 5.681196 4.186778 2.271704 18 H 4.062526 4.992939 5.922535 5.562329 3.916924 19 H 4.932584 1.788052 5.549005 3.688644 1.086167 11 12 13 14 15 11 C 0.000000 12 H 2.683022 0.000000 13 H 4.608315 2.494675 0.000000 14 H 1.086078 3.716670 5.570275 0.000000 15 O 1.951400 3.899726 5.433382 2.188351 0.000000 16 O 4.079763 6.287352 7.354257 3.702860 2.623240 17 S 3.024616 4.945156 5.978159 2.994217 1.481142 18 H 1.085361 2.480793 4.783336 1.819860 2.366399 19 H 2.697738 4.937805 6.013190 2.119582 2.873671 16 17 18 19 16 O 0.000000 17 S 1.432390 0.000000 18 H 4.781616 3.723228 0.000000 19 H 2.825638 2.522128 3.732572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508401 0.6980449 0.5956903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2698832940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.608872073542E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.20D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.95D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588026 0.001033820 0.000069729 2 6 0.000860450 0.000705003 0.001034462 3 6 -0.001417292 0.001078678 -0.002060986 4 6 -0.000574255 -0.002594971 -0.002007885 5 6 0.001675526 -0.000180838 0.000973551 6 6 -0.000061923 -0.000957386 0.000376950 7 1 0.000220819 0.000135833 -0.000411614 8 1 0.000035485 0.000000542 0.000016096 9 1 0.000025056 0.000048962 0.000039082 10 6 0.006825510 0.002689983 -0.007276526 11 6 0.011085254 -0.003088605 -0.008997254 12 1 0.000102925 -0.000032747 0.000044435 13 1 0.000024585 0.000055858 0.000056034 14 1 -0.000464072 0.000103889 0.000412146 15 8 -0.010404369 0.004892241 0.009557958 16 8 -0.000235814 0.001234949 0.000854457 17 16 -0.007457043 -0.004526317 0.007853783 18 1 0.000730478 -0.000276850 -0.000865712 19 1 -0.000383296 -0.000322046 0.000331293 ------------------------------------------------------------------- Cartesian Forces: Max 0.011085254 RMS 0.003537378 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 = 0.000005495 at pt 68 Maximum DWI gradient std dev = 0.016326738 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.80725 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768950 -1.132596 -0.431427 2 6 0 -1.608657 -1.549777 0.148773 3 6 0 -0.637522 -0.598714 0.651588 4 6 0 -0.932582 0.801309 0.518943 5 6 0 -2.167369 1.196753 -0.120168 6 6 0 -3.057818 0.268251 -0.571481 7 1 0 0.864473 -2.082505 1.102244 8 1 0 -3.503355 -1.847772 -0.802987 9 1 0 -1.382755 -2.609236 0.258539 10 6 0 0.627813 -1.025532 1.070933 11 6 0 0.065342 1.744908 0.807048 12 1 0 -2.366499 2.263502 -0.225651 13 1 0 -3.993485 0.558829 -1.043322 14 1 0 0.803149 1.593157 1.590483 15 8 0 1.360248 1.207050 -0.486694 16 8 0 3.205438 -0.642008 -0.144613 17 16 0 1.915379 -0.177223 -0.563955 18 1 0 -0.045611 2.780621 0.499514 19 1 0 1.180694 -0.484799 1.834027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362701 0.000000 3 C 2.449681 1.449292 0.000000 4 C 2.831155 2.474209 1.436914 0.000000 5 C 2.425829 2.815656 2.481883 1.445523 0.000000 6 C 1.437161 2.433940 2.846992 2.447408 1.363341 7 H 4.056628 2.703567 2.158868 3.447612 4.630322 8 H 1.090360 2.141152 3.448034 3.920970 3.394147 9 H 2.139639 1.088822 2.179921 3.449968 3.904432 10 C 3.715716 2.475279 1.399677 2.465132 3.764348 11 C 4.224578 3.753738 2.451683 1.403295 2.478952 12 H 3.426046 3.905844 3.457050 2.179116 1.090291 13 H 2.175964 3.399223 3.933843 3.445083 2.143329 14 H 4.927245 4.215848 2.785921 2.188146 3.450716 15 O 4.746290 4.101013 2.923620 2.536337 3.546622 16 O 6.001354 4.907711 3.924812 4.432458 5.678793 17 S 4.782598 3.848469 2.858759 3.200168 4.330541 18 H 4.857622 4.617194 3.434151 2.169048 2.719283 19 H 4.599088 3.428518 2.171876 2.801688 4.225639 6 7 8 9 10 6 C 0.000000 7 H 4.869474 0.000000 8 H 2.174776 4.771051 0.000000 9 H 3.431428 2.457502 2.490705 0.000000 10 C 4.237367 1.083595 4.610229 2.685235 0.000000 11 C 3.719542 3.921076 5.313677 4.621300 2.839251 12 H 2.139754 5.575864 4.304455 4.994574 4.633010 13 H 1.087448 5.931261 2.467735 4.306668 5.323220 14 H 4.619149 3.708454 6.009549 4.920605 2.675483 15 O 4.517504 3.686691 5.752096 4.758516 2.819058 16 O 6.343435 3.018245 6.848009 5.008396 2.875551 17 S 4.993115 2.740570 5.675434 4.179578 2.247290 18 H 4.066009 4.984128 5.922375 5.558469 3.907278 19 H 4.931383 1.785544 5.545436 3.683295 1.086454 11 12 13 14 15 11 C 0.000000 12 H 2.692445 0.000000 13 H 4.615705 2.494310 0.000000 14 H 1.086811 3.714078 5.569063 0.000000 15 O 1.907837 3.882380 5.421483 2.184972 0.000000 16 O 4.057490 6.284508 7.353515 3.711807 2.634532 17 S 2.999479 4.940250 5.973796 3.002150 1.493436 18 H 1.086089 2.485920 4.785647 1.822273 2.329200 19 H 2.696347 4.937410 6.011691 2.125972 2.877558 16 17 18 19 16 O 0.000000 17 S 1.433919 0.000000 18 H 4.764305 3.704766 0.000000 19 H 2.835369 2.526793 3.734664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623915 0.7001159 0.5967050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5344734678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000094 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849433350902E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.80D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000991516 0.001627043 0.000043849 2 6 0.001319486 0.001098013 0.001645892 3 6 -0.002298565 0.001477022 -0.003203393 4 6 -0.001046552 -0.003852915 -0.003110948 5 6 0.002474356 -0.000269067 0.001646291 6 6 -0.000150269 -0.001606408 0.000546768 7 1 0.000306014 0.000203095 -0.000580588 8 1 0.000063049 -0.000006299 0.000008826 9 1 0.000040242 0.000075187 0.000046540 10 6 0.010423508 0.004207317 -0.010918971 11 6 0.017295879 -0.004850152 -0.014020694 12 1 0.000150299 -0.000052810 0.000063312 13 1 0.000043978 0.000086026 0.000062857 14 1 -0.000705982 0.000193398 0.000705298 15 8 -0.016285448 0.008503989 0.014744272 16 8 -0.000107579 0.001614219 0.001363526 17 16 -0.010953542 -0.007555736 0.011579156 18 1 0.001035636 -0.000400286 -0.001221135 19 1 -0.000612994 -0.000491635 0.000599142 ------------------------------------------------------------------- Cartesian Forces: Max 0.017295879 RMS 0.005469337 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 = 0.000004002 at pt 69 Maximum DWI gradient std dev = 0.008416521 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.07637 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770043 -1.130815 -0.431391 2 6 0 -1.607260 -1.548596 0.150566 3 6 0 -0.640071 -0.597136 0.648088 4 6 0 -0.933770 0.797125 0.515548 5 6 0 -2.164752 1.196462 -0.118326 6 6 0 -3.057998 0.266461 -0.570894 7 1 0 0.868246 -2.079912 1.095045 8 1 0 -3.502540 -1.847948 -0.802973 9 1 0 -1.382258 -2.608272 0.259058 10 6 0 0.639041 -1.021001 1.059154 11 6 0 0.084107 1.739641 0.791629 12 1 0 -2.364649 2.262841 -0.224880 13 1 0 -3.992835 0.559937 -1.042606 14 1 0 0.795570 1.595515 1.601583 15 8 0 1.346901 1.214321 -0.474675 16 8 0 3.205448 -0.640787 -0.143482 17 16 0 1.910996 -0.180402 -0.559327 18 1 0 -0.032724 2.775631 0.484234 19 1 0 1.173216 -0.490607 1.843114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365752 0.000000 3 C 2.446809 1.445082 0.000000 4 C 2.825871 2.467632 1.431010 0.000000 5 C 2.424995 2.813973 2.475689 1.441035 0.000000 6 C 1.433443 2.433018 2.842198 2.444239 1.366604 7 H 4.058072 2.702308 2.161809 3.443897 4.626659 8 H 1.090369 2.142646 3.444392 3.915799 3.395121 9 H 2.141389 1.088719 2.178727 3.444366 3.902655 10 C 3.722317 2.479871 1.408817 2.464716 3.763623 11 C 4.228649 3.752891 2.450626 1.414437 2.486047 12 H 3.424017 3.904055 3.451914 2.178066 1.090173 13 H 2.174269 3.400080 3.929160 3.441218 2.145075 14 H 4.927419 4.214793 2.788895 2.192605 3.446859 15 O 4.738224 4.092885 2.913766 2.521122 3.529732 16 O 6.002459 4.906398 3.926385 4.431144 5.675840 17 S 4.778262 3.841098 2.852974 3.194310 4.324576 18 H 4.857119 4.614048 3.430929 2.174247 2.720735 19 H 4.597014 3.422734 2.174269 2.803583 4.223208 6 7 8 9 10 6 C 0.000000 7 H 4.867875 0.000000 8 H 2.173062 4.770750 0.000000 9 H 3.429433 2.458212 2.490301 0.000000 10 C 4.240603 1.084028 4.615631 2.691697 0.000000 11 C 3.728211 3.911001 5.317668 4.619330 2.828545 12 H 2.141493 5.572550 4.304366 4.992697 4.631902 13 H 1.087457 5.930301 2.468952 4.306622 5.326448 14 H 4.619094 3.710880 6.009416 4.921090 2.676730 15 O 4.506754 3.680368 5.744767 4.753829 2.801850 16 O 6.343227 3.011236 6.847573 5.008001 2.859605 17 S 4.989060 2.726245 5.669784 4.172509 2.223501 18 H 4.069584 4.976057 5.922331 5.555030 3.898233 19 H 4.929884 1.782836 5.541376 3.677524 1.086855 11 12 13 14 15 11 C 0.000000 12 H 2.702487 0.000000 13 H 4.623590 2.493902 0.000000 14 H 1.087647 3.710563 5.567135 0.000000 15 O 1.863903 3.864892 5.409580 2.181770 0.000000 16 O 4.035299 6.282011 7.352921 3.722071 2.646755 17 S 2.974756 4.935831 5.969664 3.011244 1.506858 18 H 1.086930 2.490716 4.787799 1.824066 2.293591 19 H 2.695512 4.937060 6.009918 2.133743 2.882550 16 17 18 19 16 O 0.000000 17 S 1.435439 0.000000 18 H 4.748863 3.688523 0.000000 19 H 2.845889 2.532246 3.737534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732544 0.7020742 0.5976220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7816324262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119854709870E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001478147 0.002265278 0.000006510 2 6 0.001824945 0.001478359 0.002327886 3 6 -0.003203236 0.001654582 -0.004473480 4 6 -0.001574252 -0.004970283 -0.004366898 5 6 0.003288500 -0.000305920 0.002426977 6 6 -0.000267534 -0.002352385 0.000734584 7 1 0.000397452 0.000268154 -0.000756925 8 1 0.000094531 -0.000016557 -0.000003348 9 1 0.000051790 0.000097372 0.000047776 10 6 0.014158454 0.005767009 -0.014574325 11 6 0.023983409 -0.006749987 -0.019404892 12 1 0.000196086 -0.000071386 0.000078555 13 1 0.000068550 0.000119014 0.000061615 14 1 -0.000988752 0.000323688 0.000979029 15 8 -0.022580658 0.012839098 0.020273585 16 8 0.000085905 0.001980582 0.001925727 17 16 -0.014499223 -0.011133626 0.015375120 18 1 0.001307441 -0.000512322 -0.001523576 19 1 -0.000865260 -0.000680669 0.000866082 ------------------------------------------------------------------- Cartesian Forces: Max 0.023983409 RMS 0.007535953 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 = 0.000001650 at pt 25 Maximum DWI gradient std dev = 0.005528314 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.34551 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771238 -1.129015 -0.431392 2 6 0 -1.605824 -1.547454 0.152417 3 6 0 -0.642627 -0.595902 0.644512 4 6 0 -0.935052 0.793242 0.512049 5 6 0 -2.162191 1.196247 -0.116359 6 6 0 -3.058226 0.264561 -0.570311 7 1 0 0.871931 -2.077429 1.088057 8 1 0 -3.501663 -1.848172 -0.803071 9 1 0 -1.381821 -2.607403 0.259442 10 6 0 0.650140 -1.016516 1.047758 11 6 0 0.103037 1.734328 0.776178 12 1 0 -2.362894 2.262217 -0.224186 13 1 0 -3.992129 0.561053 -1.042095 14 1 0 0.787274 1.598559 1.611941 15 8 0 1.333499 1.222202 -0.462663 16 8 0 3.205551 -0.639658 -0.142327 17 16 0 1.906752 -0.183789 -0.554831 18 1 0 -0.020890 2.771009 0.470439 19 1 0 1.165422 -0.496645 1.851946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368983 0.000000 3 C 2.443923 1.440610 0.000000 4 C 2.820768 2.461327 1.425756 0.000000 5 C 2.424258 2.812415 2.469777 1.436377 0.000000 6 C 1.429585 2.432119 2.837482 2.441080 1.370033 7 H 4.059667 2.701031 2.164611 3.440600 4.623145 8 H 1.090346 2.144200 3.440605 3.910767 3.396211 9 H 2.143213 1.088634 2.177343 3.439157 3.901020 10 C 3.729124 2.484534 1.418017 2.464760 3.763070 11 C 4.233015 3.752250 2.450168 1.425846 2.493474 12 H 3.422007 3.902381 3.447144 2.176847 1.090046 13 H 2.172524 3.401046 3.924583 3.437295 2.146889 14 H 4.927258 4.213612 2.792167 2.196521 3.442124 15 O 4.730545 4.085210 2.904550 2.506071 3.512897 16 O 6.003752 4.905130 3.928041 4.430125 5.673083 17 S 4.774126 3.833794 2.847384 3.188836 4.318918 18 H 4.856737 4.611104 3.428257 2.179217 2.722017 19 H 4.594651 3.416490 2.176417 2.805553 4.220559 6 7 8 9 10 6 C 0.000000 7 H 4.866336 0.000000 8 H 2.171279 4.770456 0.000000 9 H 3.427389 2.459039 2.489798 0.000000 10 C 4.243970 1.084597 4.621114 2.698376 0.000000 11 C 3.737223 3.901020 5.321861 4.617624 2.817839 12 H 2.143343 5.569434 4.304324 4.990952 4.631016 13 H 1.087503 5.929436 2.470234 4.306602 5.329810 14 H 4.618402 3.714096 6.008928 4.921823 2.678755 15 O 4.496210 3.674961 5.737758 4.749765 2.785714 16 O 6.343160 3.004465 6.847176 5.007736 2.844019 17 S 4.985205 2.712159 5.664164 4.165533 2.200181 18 H 4.073187 4.968493 5.922368 5.551934 3.889591 19 H 4.928079 1.780039 5.536915 3.671487 1.087428 11 12 13 14 15 11 C 0.000000 12 H 2.712971 0.000000 13 H 4.631747 2.493460 0.000000 14 H 1.088629 3.706125 5.564442 0.000000 15 O 1.819625 3.847313 5.397701 2.178070 0.000000 16 O 4.013110 6.279742 7.352407 3.732980 2.659646 17 S 2.950279 4.931749 5.965653 3.020744 1.521159 18 H 1.087907 2.495267 4.789823 1.825046 2.259170 19 H 2.695029 4.936665 6.007873 2.142541 2.887923 16 17 18 19 16 O 0.000000 17 S 1.436960 0.000000 18 H 4.734771 3.673937 0.000000 19 H 2.856519 2.537720 3.740783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835921 0.7039639 0.5984655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0193054690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165493867686E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001949724 0.002803033 -0.000000941 2 6 0.002262265 0.001758749 0.002957954 3 6 -0.003783151 0.001476161 -0.005689262 4 6 -0.001883049 -0.005604591 -0.005624173 5 6 0.003966109 -0.000282662 0.003176564 6 6 -0.000380306 -0.003015523 0.000944893 7 1 0.000502160 0.000327277 -0.000945316 8 1 0.000123804 -0.000028907 -0.000015738 9 1 0.000054336 0.000109841 0.000045379 10 6 0.017389057 0.007151645 -0.017799320 11 6 0.030071112 -0.008623868 -0.024436355 12 1 0.000233799 -0.000083712 0.000090725 13 1 0.000094957 0.000151410 0.000056297 14 1 -0.001254693 0.000467089 0.001144152 15 8 -0.028314745 0.017170020 0.025422060 16 8 0.000259373 0.002374329 0.002466627 17 16 -0.017827121 -0.014698407 0.018898526 18 1 0.001517723 -0.000600909 -0.001741354 19 1 -0.001081905 -0.000850974 0.001049283 ------------------------------------------------------------------- Cartesian Forces: Max 0.030071112 RMS 0.009445143 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 = 0.000004912 at pt 27 Maximum DWI gradient std dev = 0.004465349 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.61467 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772491 -1.127251 -0.431383 2 6 0 -1.604401 -1.546380 0.154295 3 6 0 -0.644962 -0.595085 0.640866 4 6 0 -0.936208 0.789809 0.508427 5 6 0 -2.159714 1.196102 -0.114315 6 6 0 -3.058475 0.262641 -0.569697 7 1 0 0.875780 -2.074989 1.080888 8 1 0 -3.500751 -1.848439 -0.803224 9 1 0 -1.381479 -2.606644 0.259744 10 6 0 0.661029 -1.012063 1.036587 11 6 0 0.121999 1.728863 0.760621 12 1 0 -2.361211 2.261645 -0.223530 13 1 0 -3.991372 0.562196 -1.041711 14 1 0 0.778581 1.602104 1.621125 15 8 0 1.320089 1.230546 -0.450595 16 8 0 3.205692 -0.638531 -0.141143 17 16 0 1.902531 -0.187347 -0.550365 18 1 0 -0.009841 2.766631 0.457797 19 1 0 1.157631 -0.502750 1.860087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372268 0.000000 3 C 2.441167 1.436049 0.000000 4 C 2.816078 2.455539 1.421371 0.000000 5 C 2.423633 2.811002 2.464370 1.431729 0.000000 6 C 1.425733 2.431265 2.833055 2.438089 1.373498 7 H 4.061411 2.699871 2.167117 3.437744 4.619824 8 H 1.090294 2.145745 3.436833 3.906106 3.397382 9 H 2.145034 1.088565 2.175794 3.434531 3.899544 10 C 3.735942 2.489198 1.426912 2.465129 3.762600 11 C 4.237491 3.751707 2.450164 1.437089 2.501112 12 H 3.420083 3.900841 3.442905 2.175476 1.089913 13 H 2.170807 3.402080 3.920309 3.433477 2.148691 14 H 4.926691 4.212261 2.795536 2.199641 3.436593 15 O 4.723217 4.077971 2.895797 2.490953 3.496184 16 O 6.005144 4.903924 3.929499 4.429157 5.670466 17 S 4.770052 3.826498 2.841654 3.183443 4.313456 18 H 4.856458 4.608340 3.426080 2.183699 2.723202 19 H 4.592025 3.409943 2.178157 2.807464 4.217718 6 7 8 9 10 6 C 0.000000 7 H 4.864906 0.000000 8 H 2.169516 4.770244 0.000000 9 H 3.425358 2.460113 2.489194 0.000000 10 C 4.247320 1.085308 4.626536 2.705183 0.000000 11 C 3.746328 3.891021 5.326069 4.616052 2.807024 12 H 2.145234 5.566508 4.304345 4.989354 4.630225 13 H 1.087578 5.928689 2.471588 4.306608 5.333146 14 H 4.617019 3.717838 6.008028 4.922680 2.681300 15 O 4.485850 3.670070 5.731055 4.746270 2.770445 16 O 6.343151 2.997542 6.846795 5.007626 2.828760 17 S 4.981410 2.697850 5.658499 4.158604 2.177130 18 H 4.076749 4.961235 5.922457 5.549116 3.881184 19 H 4.925975 1.777224 5.532145 3.665317 1.088194 11 12 13 14 15 11 C 0.000000 12 H 2.723737 0.000000 13 H 4.639971 2.492984 0.000000 14 H 1.089787 3.700816 5.560985 0.000000 15 O 1.775044 3.829711 5.385882 2.173317 0.000000 16 O 3.990851 6.277596 7.351904 3.743915 2.672959 17 S 2.925891 4.927867 5.961655 3.029978 1.536103 18 H 1.089057 2.499632 4.791727 1.825120 2.225634 19 H 2.694709 4.936151 6.005562 2.152021 2.893088 16 17 18 19 16 O 0.000000 17 S 1.438492 0.000000 18 H 4.721600 3.660538 0.000000 19 H 2.866690 2.542564 3.744096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935816 0.7058267 0.5992598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2549736777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000022 -0.000039 -0.000008 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220210729818E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.79D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314766 0.003130534 0.000056555 2 6 0.002537324 0.001880415 0.003431357 3 6 -0.003813316 0.000968409 -0.006710211 4 6 -0.001772283 -0.005624305 -0.006743002 5 6 0.004400407 -0.000211783 0.003772835 6 6 -0.000458527 -0.003445995 0.001179392 7 1 0.000619888 0.000377174 -0.001140470 8 1 0.000145483 -0.000041258 -0.000023536 9 1 0.000045316 0.000110013 0.000043539 10 6 0.019667716 0.008206798 -0.020312244 11 6 0.034647017 -0.010286294 -0.028480804 12 1 0.000259150 -0.000087477 0.000102223 13 1 0.000119263 0.000179957 0.000052171 14 1 -0.001450191 0.000592887 0.001154193 15 8 -0.032643608 0.020808122 0.029537484 16 8 0.000333579 0.002828965 0.002924640 17 16 -0.020751510 -0.017754557 0.021913890 18 1 0.001646822 -0.000658719 -0.001859830 19 1 -0.001217762 -0.000972885 0.001101819 ------------------------------------------------------------------- Cartesian Forces: Max 0.034647017 RMS 0.010953436 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 = 0.000006866 at pt 28 Maximum DWI gradient std dev = 0.003725321 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.88383 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773766 -1.125564 -0.431326 2 6 0 -1.603030 -1.545398 0.156172 3 6 0 -0.646913 -0.594689 0.637132 4 6 0 -0.937064 0.786884 0.504653 5 6 0 -2.157338 1.196019 -0.112226 6 6 0 -3.058727 0.260771 -0.569019 7 1 0 0.879986 -2.072540 1.073257 8 1 0 -3.499827 -1.848743 -0.803384 9 1 0 -1.381262 -2.606004 0.260014 10 6 0 0.671682 -1.007625 1.025487 11 6 0 0.140867 1.723191 0.744929 12 1 0 -2.359585 2.261134 -0.222866 13 1 0 -3.990568 0.563381 -1.041383 14 1 0 0.769776 1.605984 1.628850 15 8 0 1.306745 1.239235 -0.438449 16 8 0 3.205818 -0.637329 -0.139926 17 16 0 1.898226 -0.191060 -0.545835 18 1 0 0.000579 2.762433 0.446072 19 1 0 1.150086 -0.508814 1.867235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375514 0.000000 3 C 2.438635 1.431548 0.000000 4 C 2.811937 2.450405 1.417914 0.000000 5 C 2.423130 2.809744 2.459584 1.427235 0.000000 6 C 1.422001 2.430474 2.829039 2.435369 1.376899 7 H 4.063304 2.698942 2.169255 3.435300 4.616729 8 H 1.090219 2.147232 3.433200 3.901954 3.398610 9 H 2.146794 1.088509 2.174138 3.430576 3.898235 10 C 3.742636 2.493837 1.435280 2.465683 3.762152 11 C 4.241942 3.751197 2.450466 1.447874 2.508859 12 H 3.418293 3.899452 3.439268 2.173996 1.089777 13 H 2.169173 3.403149 3.916448 3.429878 2.150417 14 H 4.925685 4.210724 2.798834 2.201828 3.430367 15 O 4.716237 4.071184 2.887374 2.475629 3.479678 16 O 6.006556 4.902783 3.930544 4.428018 5.667925 17 S 4.765912 3.819141 2.835500 3.177856 4.308085 18 H 4.856268 4.605758 3.424326 2.187555 2.724326 19 H 4.589159 3.403217 2.179388 2.809210 4.214710 6 7 8 9 10 6 C 0.000000 7 H 4.863627 0.000000 8 H 2.167843 4.770181 0.000000 9 H 3.423388 2.461542 2.488489 0.000000 10 C 4.250556 1.086148 4.631818 2.712074 0.000000 11 C 3.755334 3.880936 5.330163 4.614537 2.796038 12 H 2.147108 5.563765 4.304444 4.987917 4.629443 13 H 1.087670 5.928075 2.473016 4.306636 5.336345 14 H 4.614939 3.721877 6.006697 4.923568 2.684142 15 O 4.475688 3.665410 5.724676 4.743321 2.755865 16 O 6.343125 2.990174 6.846414 5.007688 2.813744 17 S 4.977557 2.682954 5.652718 4.151673 2.154122 18 H 4.080205 4.954158 5.922577 5.546550 3.872910 19 H 4.923587 1.774428 5.527143 3.659110 1.089138 11 12 13 14 15 11 C 0.000000 12 H 2.734643 0.000000 13 H 4.648099 2.492477 0.000000 14 H 1.091137 3.694722 5.556801 0.000000 15 O 1.730279 3.812181 5.374181 2.167156 0.000000 16 O 3.968494 6.275482 7.351347 3.754374 2.686464 17 S 2.901506 4.924074 5.957569 3.038424 1.551491 18 H 1.090422 2.503827 4.793495 1.824282 2.192847 19 H 2.694427 4.935476 6.002998 2.161905 2.897653 16 17 18 19 16 O 0.000000 17 S 1.440040 0.000000 18 H 4.709069 3.648021 0.000000 19 H 2.875977 2.546289 3.747283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033773 0.7076965 0.6000252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4945116115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281323788400E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.93D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002525940 0.003214666 0.000193482 2 6 0.002618837 0.001830808 0.003699268 3 6 -0.003282416 0.000281292 -0.007486985 4 6 -0.001213037 -0.005136185 -0.007645962 5 6 0.004568702 -0.000114640 0.004154056 6 6 -0.000487357 -0.003583509 0.001434920 7 1 0.000742687 0.000414182 -0.001328373 8 1 0.000156299 -0.000051438 -0.000023449 9 1 0.000025373 0.000098552 0.000046071 10 6 0.020866240 0.008862030 -0.022024735 11 6 0.037200501 -0.011533743 -0.031106383 12 1 0.000270833 -0.000083144 0.000115811 13 1 0.000138339 0.000202352 0.000053591 14 1 -0.001545573 0.000679674 0.001018650 15 8 -0.035052231 0.023317456 0.032174771 16 8 0.000263780 0.003356467 0.003270492 17 16 -0.023173713 -0.020039113 0.024309833 18 1 0.001684380 -0.000680457 -0.001879267 19 1 -0.001255705 -0.001035249 0.001024208 ------------------------------------------------------------------- Cartesian Forces: Max 0.037200501 RMS 0.011925905 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 = 0.000007621 at pt 19 Maximum DWI gradient std dev = 0.003121688 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.15298 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775042 -1.123980 -0.431185 2 6 0 -1.601732 -1.544528 0.158035 3 6 0 -0.648376 -0.594678 0.633264 4 6 0 -0.937501 0.784452 0.500683 5 6 0 -2.155060 1.195990 -0.110111 6 6 0 -3.058967 0.259001 -0.568245 7 1 0 0.884692 -2.070046 1.064952 8 1 0 -3.498918 -1.849075 -0.803505 9 1 0 -1.381197 -2.605495 0.260307 10 6 0 0.682131 -1.003185 1.014295 11 6 0 0.159512 1.717318 0.729130 12 1 0 -2.358006 2.260690 -0.222142 13 1 0 -3.989719 0.564618 -1.041043 14 1 0 0.761081 1.610067 1.634975 15 8 0 1.293570 1.248178 -0.426246 16 8 0 3.205883 -0.635978 -0.138663 17 16 0 1.893738 -0.194932 -0.541149 18 1 0 0.010420 2.758406 0.435113 19 1 0 1.142959 -0.514788 1.873206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378658 0.000000 3 C 2.436374 1.427216 0.000000 4 C 2.808388 2.445967 1.415334 0.000000 5 C 2.422752 2.808650 2.455442 1.422984 0.000000 6 C 1.418462 2.429759 2.825480 2.432965 1.380175 7 H 4.065357 2.698328 2.171028 3.433212 4.613877 8 H 1.090130 2.148633 3.429783 3.898362 3.399878 9 H 2.148453 1.088461 2.172443 3.427300 3.897097 10 C 3.749140 2.498452 1.443022 2.466303 3.761690 11 C 4.246282 3.750703 2.450959 1.458035 2.516615 12 H 3.416666 3.898226 3.436230 2.172461 1.089644 13 H 2.167655 3.404228 3.913035 3.426555 2.152031 14 H 4.924245 4.209002 2.801944 2.203052 3.423545 15 O 4.709645 4.064894 2.879207 2.460064 3.463483 16 O 6.007927 4.901699 3.931017 4.426513 5.665389 17 S 4.761589 3.811637 2.828672 3.171832 4.302700 18 H 4.856150 4.603373 3.422930 2.190742 2.725384 19 H 4.586073 3.396396 2.180074 2.810722 4.211560 6 7 8 9 10 6 C 0.000000 7 H 4.862534 0.000000 8 H 2.166308 4.770325 0.000000 9 H 3.421512 2.463415 2.487692 0.000000 10 C 4.253628 1.087101 4.636928 2.719047 0.000000 11 C 3.764104 3.870761 5.334065 4.613057 2.784885 12 H 2.148928 5.561202 4.304630 4.986649 4.628616 13 H 1.087768 5.927609 2.474515 4.306683 5.339344 14 H 4.612192 3.726048 6.004951 4.924431 2.687110 15 O 4.465782 3.660800 5.718675 4.740941 2.741833 16 O 6.343017 2.982141 6.846020 5.007941 2.798835 17 S 4.973537 2.667168 5.646748 4.144676 2.130885 18 H 4.083490 4.947221 5.922712 5.544239 3.864740 19 H 4.920936 1.771666 5.521968 3.652925 1.090239 11 12 13 14 15 11 C 0.000000 12 H 2.745554 0.000000 13 H 4.656001 2.491936 0.000000 14 H 1.092677 3.687939 5.551948 0.000000 15 O 1.685549 3.794844 5.362683 2.159430 0.000000 16 O 3.946067 6.273318 7.350674 3.763983 2.699942 17 S 2.877125 4.920281 5.953307 3.045726 1.567153 18 H 1.092034 2.507817 4.795086 1.822593 2.160834 19 H 2.694137 4.934624 6.000195 2.172002 2.901415 16 17 18 19 16 O 0.000000 17 S 1.441611 0.000000 18 H 4.697025 3.636231 0.000000 19 H 2.884087 2.548545 3.750274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131042 0.7096017 0.6007777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7421313763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345694529610E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002577811 0.003082074 0.000406800 2 6 0.002529145 0.001632728 0.003761905 3 6 -0.002322214 -0.000415430 -0.008039996 4 6 -0.000312763 -0.004358633 -0.008312086 5 6 0.004509159 -0.000011827 0.004312839 6 6 -0.000465701 -0.003444694 0.001704714 7 1 0.000858097 0.000434922 -0.001492367 8 1 0.000155093 -0.000057637 -0.000013702 9 1 -0.000002652 0.000078148 0.000055515 10 6 0.021078110 0.009106512 -0.022966880 11 6 0.037552345 -0.012163120 -0.032054766 12 1 0.000269710 -0.000072782 0.000133666 13 1 0.000150245 0.000217311 0.000063260 14 1 -0.001536851 0.000718736 0.000783736 15 8 -0.035306644 0.024508964 0.033072011 16 8 0.000042030 0.003949394 0.003504776 17 16 -0.025045138 -0.021500588 0.026042199 18 1 0.001627900 -0.000661775 -0.001808023 19 1 -0.001202060 -0.001042303 0.000846399 ------------------------------------------------------------------- Cartesian Forces: Max 0.037552345 RMS 0.012315471 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 = 0.000007765 at pt 19 Maximum DWI gradient std dev = 0.002781393 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.42214 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776306 -1.122508 -0.430921 2 6 0 -1.600515 -1.543785 0.159881 3 6 0 -0.649281 -0.595000 0.629172 4 6 0 -0.937431 0.782452 0.496445 5 6 0 -2.152862 1.196010 -0.107971 6 6 0 -3.059183 0.257361 -0.567335 7 1 0 0.890026 -2.067484 1.055783 8 1 0 -3.498050 -1.849426 -0.803536 9 1 0 -1.381309 -2.605124 0.260680 10 6 0 0.692462 -0.998721 1.002821 11 6 0 0.177780 1.711315 0.713310 12 1 0 -2.356464 2.260317 -0.221295 13 1 0 -3.988828 0.565922 -1.040621 14 1 0 0.752652 1.614257 1.639478 15 8 0 1.280714 1.257309 -0.414055 16 8 0 3.205839 -0.634397 -0.137332 17 16 0 1.888957 -0.199001 -0.536207 18 1 0 0.019656 2.754591 0.424835 19 1 0 1.136367 -0.520676 1.877890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381668 0.000000 3 C 2.434399 1.423121 0.000000 4 C 2.805413 2.442198 1.413514 0.000000 5 C 2.422500 2.807723 2.451909 1.419022 0.000000 6 C 1.415156 2.429132 2.822371 2.430880 1.383291 7 H 4.067586 2.698091 2.172480 3.431413 4.611278 8 H 1.090030 2.149937 3.426620 3.895318 3.401179 9 H 2.149995 1.088417 2.170772 3.424658 3.896128 10 C 3.755435 2.503075 1.450130 2.466890 3.761193 11 C 4.250464 3.750239 2.451571 1.467485 2.524269 12 H 3.415218 3.897172 3.433745 2.170919 1.089516 13 H 2.166273 3.405306 3.910055 3.423519 2.153513 14 H 4.922396 4.207117 2.804809 2.203363 3.416215 15 O 4.703534 4.059189 2.871281 2.444314 3.447737 16 O 6.009202 4.900649 3.930780 4.424458 5.662767 17 S 4.756956 3.803867 2.820918 3.165137 4.297179 18 H 4.856091 4.601216 3.421840 2.193280 2.726333 19 H 4.582774 3.389517 2.180219 2.811969 4.208288 6 7 8 9 10 6 C 0.000000 7 H 4.861653 0.000000 8 H 2.164936 4.770726 0.000000 9 H 3.419750 2.465808 2.486810 0.000000 10 C 4.256521 1.088160 4.641876 2.726139 0.000000 11 C 3.772527 3.860558 5.337736 4.611646 2.773627 12 H 2.150672 5.558821 4.304905 4.985553 4.627714 13 H 1.087865 5.927306 2.476081 4.306747 5.342120 14 H 4.608826 3.730253 6.002823 4.925247 2.690094 15 O 4.456243 3.656134 5.713150 4.739201 2.728232 16 O 6.342763 2.973256 6.845601 5.008404 2.783836 17 S 4.969238 2.650194 5.640498 4.137524 2.107073 18 H 4.086540 4.940450 5.922847 5.542219 3.856693 19 H 4.918039 1.768943 5.516651 3.646777 1.091478 11 12 13 14 15 11 C 0.000000 12 H 2.756316 0.000000 13 H 4.663563 2.491362 0.000000 14 H 1.094389 3.680554 5.546492 0.000000 15 O 1.641201 3.777863 5.351512 2.150177 0.000000 16 O 3.923659 6.271016 7.349826 3.772482 2.713159 17 S 2.852846 4.916403 5.948773 3.051671 1.582946 18 H 1.093913 2.511521 4.796434 1.820166 2.129755 19 H 2.693867 4.933596 5.997168 2.182205 2.904321 16 17 18 19 16 O 0.000000 17 S 1.443208 0.000000 18 H 4.685406 3.625133 0.000000 19 H 2.890807 2.549065 3.753104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228650 0.7115687 0.6015307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0007144911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410091878260E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002487057 0.002785303 0.000685482 2 6 0.002314949 0.001325101 0.003643215 3 6 -0.001105957 -0.000996972 -0.008417480 4 6 0.000763410 -0.003503539 -0.008746461 5 6 0.004279554 0.000079825 0.004268633 6 6 -0.000399667 -0.003084300 0.001980384 7 1 0.000952676 0.000436143 -0.001617295 8 1 0.000141916 -0.000058612 0.000006723 9 1 -0.000034969 0.000052105 0.000073193 10 6 0.020473028 0.008955992 -0.023202421 11 6 0.035698208 -0.011993198 -0.031171800 12 1 0.000257497 -0.000058758 0.000157231 13 1 0.000153915 0.000224210 0.000082616 14 1 -0.001437507 0.000710982 0.000508060 15 8 -0.033332524 0.024345982 0.032079869 16 8 -0.000314922 0.004589843 0.003646177 17 16 -0.026328028 -0.022203797 0.027074000 18 1 0.001480725 -0.000600213 -0.001657059 19 1 -0.001075247 -0.001006099 0.000606934 ------------------------------------------------------------------- Cartesian Forces: Max 0.035698208 RMS 0.012122242 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= -0.0011381808 Current lowest Hessian eigenvalue = 0.0002103812 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007727 at pt 29 Maximum DWI gradient std dev = 0.002568850 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.69129 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777553 -1.121150 -0.430483 2 6 0 -1.599371 -1.543186 0.161716 3 6 0 -0.649555 -0.595606 0.624715 4 6 0 -0.936779 0.780797 0.491828 5 6 0 -2.150710 1.196072 -0.105797 6 6 0 -3.059366 0.255873 -0.566235 7 1 0 0.896120 -2.064849 1.045521 8 1 0 -3.497253 -1.849780 -0.803403 9 1 0 -1.381629 -2.604905 0.261209 10 6 0 0.702818 -0.994205 0.990815 11 6 0 0.195457 1.705323 0.697635 12 1 0 -2.354947 2.260015 -0.220237 13 1 0 -3.987901 0.567309 -1.040027 14 1 0 0.744583 1.618498 1.642441 15 8 0 1.268406 1.266583 -0.402008 16 8 0 3.205632 -0.632480 -0.135892 17 16 0 1.883744 -0.203347 -0.530885 18 1 0 0.028189 2.751073 0.415203 19 1 0 1.130390 -0.526548 1.881207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384531 0.000000 3 C 2.432697 1.419304 0.000000 4 C 2.802947 2.439036 1.412318 0.000000 5 C 2.422369 2.806967 2.448923 1.415358 0.000000 6 C 1.412105 2.428602 2.819674 2.429077 1.386229 7 H 4.070016 2.698281 2.173675 3.429839 4.608938 8 H 1.089926 2.151142 3.423720 3.892761 3.402506 9 H 2.151411 1.088375 2.169182 3.422580 3.895331 10 C 3.761541 2.507760 1.456648 2.467367 3.760650 11 C 4.254455 3.749857 2.452272 1.476165 2.531667 12 H 3.413953 3.896295 3.431745 2.169406 1.089397 13 H 2.165036 3.406383 3.907465 3.420746 2.154854 14 H 4.920176 4.205105 2.807427 2.202869 3.408445 15 O 4.698071 4.054224 2.863649 2.428533 3.432647 16 O 6.010332 4.899593 3.929676 4.421646 5.659939 17 S 4.751856 3.795650 2.811919 3.157504 4.291374 18 H 4.856077 4.599333 3.421037 2.195227 2.727099 19 H 4.579245 3.382573 2.179850 2.812954 4.204904 6 7 8 9 10 6 C 0.000000 7 H 4.861005 0.000000 8 H 2.163740 4.771426 0.000000 9 H 3.418116 2.468794 2.485856 0.000000 10 C 4.259240 1.089329 4.646701 2.733423 0.000000 11 C 3.780495 3.850474 5.341159 4.610394 2.762394 12 H 2.152325 5.556620 4.305271 4.984635 4.626718 13 H 1.087956 5.927176 2.477710 4.306833 5.344669 14 H 4.604891 3.734478 6.000357 4.926024 2.693061 15 O 4.447259 3.651353 5.708270 4.738245 2.714960 16 O 6.342284 2.963320 6.845149 5.009103 2.768463 17 S 4.964521 2.631663 5.633839 4.130080 2.082213 18 H 4.089283 4.933935 5.922972 5.540560 3.848839 19 H 4.914897 1.766246 5.511185 3.640632 1.092849 11 12 13 14 15 11 C 0.000000 12 H 2.766719 0.000000 13 H 4.670656 2.490752 0.000000 14 H 1.096237 3.672628 5.540490 0.000000 15 O 1.597788 3.761467 5.340862 2.139627 0.000000 16 O 3.901441 6.268467 7.348732 3.779699 2.725821 17 S 2.828886 4.912348 5.943850 3.056166 1.598732 18 H 1.096056 2.514808 4.797447 1.817157 2.099924 19 H 2.693732 4.932401 5.993916 2.192505 2.906447 16 17 18 19 16 O 0.000000 17 S 1.444840 0.000000 18 H 4.674214 3.614798 0.000000 19 H 2.895952 2.547585 3.755904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327465 0.7136270 0.6022962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2720538988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471372220527E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.50D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002277105 0.002379083 0.001017152 2 6 0.002026951 0.000949134 0.003370818 3 6 0.000209562 -0.001398226 -0.008666150 4 6 0.001847235 -0.002721641 -0.008954036 5 6 0.003929934 0.000147028 0.004045596 6 6 -0.000298512 -0.002566210 0.002252092 7 1 0.001013155 0.000414628 -0.001690188 8 1 0.000117231 -0.000053599 0.000038939 9 1 -0.000067611 0.000023594 0.000099456 10 6 0.019202188 0.008427201 -0.022773554 11 6 0.031722778 -0.010889272 -0.028381520 12 1 0.000235847 -0.000043110 0.000187316 13 1 0.000148498 0.000222604 0.000112448 14 1 -0.001269816 0.000662903 0.000247100 15 8 -0.029149985 0.022873872 0.029133235 16 8 -0.000776492 0.005255501 0.003721763 17 16 -0.026967636 -0.022246958 0.027335500 18 1 0.001250884 -0.000495772 -0.001437824 19 1 -0.000897108 -0.000940761 0.000341857 ------------------------------------------------------------------- Cartesian Forces: Max 0.031722778 RMS 0.011373988 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 = 0.000007633 at pt 29 Maximum DWI gradient std dev = 0.002590475 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.96041 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778785 -1.119902 -0.429792 2 6 0 -1.598282 -1.542749 0.163552 3 6 0 -0.649094 -0.596460 0.619662 4 6 0 -0.935454 0.779384 0.486659 5 6 0 -2.148557 1.196169 -0.103564 6 6 0 -3.059502 0.254556 -0.564861 7 1 0 0.903136 -2.062154 1.033848 8 1 0 -3.496578 -1.850115 -0.802987 9 1 0 -1.382197 -2.604859 0.262006 10 6 0 0.713395 -0.989610 0.977941 11 6 0 0.212197 1.699592 0.682404 12 1 0 -2.353441 2.259787 -0.218833 13 1 0 -3.986947 0.568806 -1.039124 14 1 0 0.736903 1.622771 1.644034 15 8 0 1.257022 1.275964 -0.390334 16 8 0 3.205187 -0.630064 -0.134270 17 16 0 1.877901 -0.208111 -0.525021 18 1 0 0.035824 2.748004 0.406246 19 1 0 1.125100 -0.532550 1.883055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387243 0.000000 3 C 2.431239 1.415788 0.000000 4 C 2.800899 2.436399 1.411608 0.000000 5 C 2.422353 2.806390 2.446418 1.411981 0.000000 6 C 1.409319 2.428179 2.817336 2.427492 1.388975 7 H 4.072668 2.698942 2.174679 3.428436 4.606865 8 H 1.089822 2.152254 3.421073 3.890605 3.403850 9 H 2.152705 1.088331 2.167723 3.420987 3.894709 10 C 3.767493 2.512577 1.462638 2.467672 3.760060 11 C 4.258227 3.749642 2.453082 1.483982 2.538570 12 H 3.412875 3.895608 3.430162 2.167948 1.089288 13 H 2.163948 3.407464 3.905211 3.418181 2.156046 14 H 4.917629 4.203027 2.809860 2.201726 3.400289 15 O 4.693556 4.050271 2.856456 2.413019 3.418563 16 O 6.011255 4.898470 3.927471 4.417806 5.656734 17 S 4.746067 3.786719 2.801218 3.148589 4.285090 18 H 4.856096 4.597799 3.420540 2.196659 2.727566 19 H 4.575430 3.375500 2.178993 2.813712 4.201422 6 7 8 9 10 6 C 0.000000 7 H 4.860608 0.000000 8 H 2.162725 4.772463 0.000000 9 H 3.416623 2.472451 2.484845 0.000000 10 C 4.261800 1.090632 4.651456 2.741003 0.000000 11 C 3.787851 3.840787 5.344326 4.609460 2.751427 12 H 2.153882 5.554609 4.305728 4.983904 4.625617 13 H 1.088040 5.927231 2.479395 4.306949 5.347001 14 H 4.600426 3.738801 5.997600 4.926808 2.696066 15 O 4.439157 3.646445 5.704329 4.738334 2.701950 16 O 6.341473 2.952088 6.844659 5.010084 2.752329 17 S 4.959193 2.611076 5.626586 4.122142 2.055653 18 H 4.091622 4.927853 5.923074 5.539379 3.841314 19 H 4.911488 1.763550 5.505516 3.634391 1.094366 11 12 13 14 15 11 C 0.000000 12 H 2.776427 0.000000 13 H 4.677087 2.490108 0.000000 14 H 1.098158 3.664190 5.533980 0.000000 15 O 1.556241 3.746033 5.331061 2.128251 0.000000 16 O 3.879722 6.265519 7.347301 3.785506 2.737491 17 S 2.805669 4.908007 5.938379 3.059217 1.614345 18 H 1.098425 2.517472 4.797987 1.813775 2.071899 19 H 2.693958 4.931057 5.990420 2.203006 2.907993 16 17 18 19 16 O 0.000000 17 S 1.446519 0.000000 18 H 4.663513 3.605430 0.000000 19 H 2.899288 2.543777 3.758925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428167 0.7158144 0.6030859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5565915824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526640472260E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971097 0.001911433 0.001390329 2 6 0.001711924 0.000542993 0.002965162 3 6 0.001494495 -0.001600641 -0.008815937 4 6 0.002789996 -0.002094844 -0.008923871 5 6 0.003492403 0.000179758 0.003661697 6 6 -0.000174587 -0.001952828 0.002506831 7 1 0.001025676 0.000366455 -0.001698463 8 1 0.000081359 -0.000042357 0.000084771 9 1 -0.000096580 -0.000004543 0.000133650 10 6 0.017357477 0.007520201 -0.021667676 11 6 0.025834148 -0.008805748 -0.023745524 12 1 0.000205797 -0.000027444 0.000223944 13 1 0.000132756 0.000211765 0.000153321 14 1 -0.001059247 0.000584026 0.000045607 15 8 -0.022915424 0.020211807 0.024309828 16 8 -0.001303031 0.005920264 0.003761937 17 16 -0.026869052 -0.021706652 0.026695289 18 1 0.000952645 -0.000353673 -0.001162958 19 1 -0.000689658 -0.000859974 0.000082062 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869052 RMS 0.010137932 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002947104 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 3.22945 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780000 -1.118760 -0.428713 2 6 0 -1.597212 -1.542512 0.165393 3 6 0 -0.647714 -0.597543 0.613641 4 6 0 -0.933328 0.778098 0.480685 5 6 0 -2.146348 1.196292 -0.101251 6 6 0 -3.059574 0.253439 -0.563081 7 1 0 0.911250 -2.059475 1.020334 8 1 0 -3.496119 -1.850392 -0.802056 9 1 0 -1.383069 -2.605022 0.263249 10 6 0 0.724410 -0.984951 0.963776 11 6 0 0.227384 1.694560 0.668159 12 1 0 -2.351943 2.259640 -0.216859 13 1 0 -3.986001 0.570439 -1.037681 14 1 0 0.729595 1.627094 1.644531 15 8 0 1.247234 1.285397 -0.379451 16 8 0 3.204388 -0.626885 -0.132341 17 16 0 1.871152 -0.213514 -0.518415 18 1 0 0.042201 2.745637 0.398105 19 1 0 1.120595 -0.538938 1.883255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389789 0.000000 3 C 2.429982 1.412601 0.000000 4 C 2.799156 2.434211 1.411255 0.000000 5 C 2.422439 2.806011 2.444344 1.408884 0.000000 6 C 1.406822 2.427883 2.815300 2.426033 1.391488 7 H 4.075538 2.700103 2.175549 3.427172 4.605093 8 H 1.089723 2.153275 3.418661 3.888737 3.405186 9 H 2.153880 1.088283 2.166448 3.419802 3.894283 10 C 3.773304 2.517582 1.468129 2.467755 3.759436 11 C 4.261720 3.749741 2.454078 1.490739 2.544577 12 H 3.411994 3.895137 3.428938 2.166564 1.089194 13 H 2.163025 3.408558 3.903231 3.415753 2.157062 14 H 4.914805 4.200986 2.812245 2.200147 3.391813 15 O 4.690524 4.047815 2.850004 2.398341 3.406132 16 O 6.011878 4.897181 3.923778 4.412536 5.652904 17 S 4.739275 3.776689 2.788137 3.137929 4.278070 18 H 4.856132 4.596744 3.420422 2.197655 2.727559 19 H 4.571217 3.368187 2.177675 2.814318 4.197881 6 7 8 9 10 6 C 0.000000 7 H 4.860475 0.000000 8 H 2.161894 4.773858 0.000000 9 H 3.415302 2.476833 2.483811 0.000000 10 C 4.264204 1.092113 4.656180 2.748970 0.000000 11 C 3.794322 3.832032 5.347213 4.609112 2.741204 12 H 2.155332 5.552821 4.306269 4.983388 4.624415 13 H 1.088118 5.927474 2.481114 4.307114 5.349116 14 H 4.595463 3.743449 5.994610 4.927687 2.699302 15 O 4.432523 3.641490 5.701856 4.739929 2.689254 16 O 6.340168 2.939295 6.844142 5.011415 2.734955 17 S 4.952989 2.587804 5.618489 4.113425 2.026579 18 H 4.093402 4.922551 5.923139 5.538875 3.834407 19 H 4.907773 1.760820 5.499532 3.627872 1.096052 11 12 13 14 15 11 C 0.000000 12 H 2.784870 0.000000 13 H 4.682538 2.489437 0.000000 14 H 1.100031 3.655238 5.526991 0.000000 15 O 1.518221 3.732246 5.322705 2.116887 0.000000 16 O 3.859075 6.261947 7.345402 3.789762 2.747424 17 S 2.784003 4.903259 5.932155 3.060935 1.629515 18 H 1.100902 2.519186 4.797852 1.810311 2.046704 19 H 2.694958 4.929608 5.986645 2.213948 2.909309 16 17 18 19 16 O 0.000000 17 S 1.448257 0.000000 18 H 4.653461 3.597449 0.000000 19 H 2.900441 2.537174 3.762584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530824 0.7181776 0.6039097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8518762701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573588974531E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001594706 0.001425240 0.001790960 2 6 0.001414246 0.000143508 0.002437050 3 6 0.002625005 -0.001615060 -0.008868123 4 6 0.003467245 -0.001642537 -0.008623882 5 6 0.002984371 0.000172379 0.003129247 6 6 -0.000047244 -0.001309911 0.002724657 7 1 0.000974163 0.000286328 -0.001627351 8 1 0.000034452 -0.000025461 0.000146916 9 1 -0.000117458 -0.000029540 0.000173181 10 6 0.014965233 0.006208580 -0.019797833 11 6 0.018556107 -0.005885976 -0.017656163 12 1 0.000167740 -0.000013112 0.000265334 13 1 0.000104662 0.000190363 0.000205472 14 1 -0.000832355 0.000486470 -0.000068000 15 8 -0.015119756 0.016623983 0.018028133 16 8 -0.001841693 0.006548396 0.003798778 17 16 -0.025876785 -0.020598568 0.024936592 18 1 0.000612918 -0.000188695 -0.000852157 19 1 -0.000476144 -0.000776384 -0.000142810 ------------------------------------------------------------------- Cartesian Forces: Max 0.025876785 RMS 0.008562771 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 = 0.000006480 at pt 29 Maximum DWI gradient std dev = 0.003670616 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 3.49828 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781184 -1.117740 -0.427017 2 6 0 -1.596107 -1.542541 0.167195 3 6 0 -0.645135 -0.598844 0.606121 4 6 0 -0.930231 0.776821 0.473599 5 6 0 -2.144048 1.196423 -0.098872 6 6 0 -3.059567 0.252574 -0.560694 7 1 0 0.920470 -2.057077 1.004609 8 1 0 -3.496073 -1.850545 -0.800160 9 1 0 -1.384307 -2.605454 0.265205 10 6 0 0.735925 -0.980423 0.948009 11 6 0 0.239965 1.690949 0.655831 12 1 0 -2.350493 2.259587 -0.213968 13 1 0 -3.985179 0.572205 -1.035289 14 1 0 0.722638 1.631502 1.644334 15 8 0 1.240196 1.294739 -0.370060 16 8 0 3.203064 -0.622531 -0.129893 17 16 0 1.863189 -0.219822 -0.510925 18 1 0 0.046717 2.744370 0.391118 19 1 0 1.117036 -0.546109 1.881579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392103 0.000000 3 C 2.428854 1.409811 0.000000 4 C 2.797588 2.432429 1.411133 0.000000 5 C 2.422597 2.805878 2.442691 1.406108 0.000000 6 C 1.404681 2.427751 2.813512 2.424597 1.393667 7 H 4.078498 2.701698 2.176317 3.426082 4.603716 8 H 1.089636 2.154185 3.416465 3.887038 3.406434 9 H 2.154930 1.088232 2.165429 3.418975 3.894101 10 C 3.778836 2.522701 1.473030 2.467599 3.758838 11 C 4.264813 3.750384 2.455407 1.496060 2.549048 12 H 3.411337 3.894940 3.428034 2.165292 1.089121 13 H 2.162294 3.409660 3.901471 3.413403 2.157844 14 H 4.911781 4.199174 2.814805 2.198426 3.383186 15 O 4.689861 4.047642 2.844830 2.385529 3.396514 16 O 6.012049 4.895581 3.918024 4.405282 5.648111 17 S 4.731120 3.765124 2.771847 3.125024 4.270068 18 H 4.856157 4.596369 3.420813 2.198290 2.726844 19 H 4.566453 3.360525 2.175964 2.814934 4.194433 6 7 8 9 10 6 C 0.000000 7 H 4.860592 0.000000 8 H 2.161248 4.775532 0.000000 9 H 3.414224 2.481821 2.482830 0.000000 10 C 4.266407 1.093821 4.660796 2.757233 0.000000 11 C 3.799443 3.825236 5.349773 4.609764 2.732686 12 H 2.156642 5.551371 4.306873 4.983146 4.623184 13 H 1.088192 5.927875 2.482786 4.307358 5.350976 14 H 4.590061 3.748866 5.991471 4.928793 2.703182 15 O 4.428364 3.636841 5.701758 4.743741 2.677304 16 O 6.338134 2.924936 6.843662 5.013189 2.716014 17 S 4.945621 2.561458 5.609332 4.103638 1.994423 18 H 4.094386 4.918710 5.923154 5.539341 3.828735 19 H 4.903733 1.758049 5.493091 3.620812 1.097919 11 12 13 14 15 11 C 0.000000 12 H 2.791124 0.000000 13 H 4.686503 2.488779 0.000000 14 H 1.101656 3.645808 5.519604 0.000000 15 O 1.486572 3.721336 5.316872 2.106907 0.000000 16 O 3.840509 6.257449 7.342885 3.792236 2.754352 17 S 2.765361 4.898038 5.925004 3.061600 1.643734 18 H 1.103229 2.519477 4.796783 1.807178 2.026132 19 H 2.697432 4.928185 5.982586 2.225719 2.910974 16 17 18 19 16 O 0.000000 17 S 1.450043 0.000000 18 H 4.644351 3.591613 0.000000 19 H 2.898857 2.527307 3.767533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633419 0.7207533 0.6047664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1481294647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611160260692E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191264 0.000966225 0.002189894 2 6 0.001179319 -0.000206042 0.001796750 3 6 0.003441224 -0.001472358 -0.008775204 4 6 0.003787660 -0.001325724 -0.008019165 5 6 0.002428235 0.000128260 0.002473024 6 6 0.000049944 -0.000722820 0.002875031 7 1 0.000841959 0.000169480 -0.001461218 8 1 -0.000022358 -0.000005425 0.000227192 9 1 -0.000124899 -0.000048190 0.000210613 10 6 0.012031801 0.004459945 -0.017029662 11 6 0.011083698 -0.002646537 -0.011180029 12 1 0.000122573 -0.000001756 0.000304969 13 1 0.000062062 0.000157020 0.000267328 14 1 -0.000617810 0.000386748 -0.000092215 15 8 -0.006964701 0.012670059 0.011402567 16 8 -0.002312594 0.007082499 0.003862062 17 16 -0.023792565 -0.018858017 0.021790753 18 1 0.000284194 -0.000031631 -0.000544969 19 1 -0.000286479 -0.000701736 -0.000297721 ------------------------------------------------------------------- Cartesian Forces: Max 0.023792565 RMS 0.006913463 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 = 0.000004958 at pt 33 Maximum DWI gradient std dev = 0.004414439 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26839 NET REACTION COORDINATE UP TO THIS POINT = 3.76666 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782298 -1.116887 -0.424406 2 6 0 -1.594887 -1.542917 0.168771 3 6 0 -0.641149 -0.600314 0.596610 4 6 0 -0.926065 0.775486 0.465241 5 6 0 -2.141683 1.196535 -0.096551 6 6 0 -3.059492 0.252018 -0.557485 7 1 0 0.930102 -2.055645 0.987042 8 1 0 -3.496801 -1.850488 -0.796543 9 1 0 -1.385894 -2.606206 0.268134 10 6 0 0.747387 -0.976696 0.931106 11 6 0 0.248744 1.689604 0.646476 12 1 0 -2.349234 2.259638 -0.209793 13 1 0 -3.984761 0.573981 -1.031337 14 1 0 0.716060 1.636022 1.643931 15 8 0 1.237338 1.303707 -0.362923 16 8 0 3.201030 -0.616509 -0.126647 17 16 0 1.853964 -0.227141 -0.502820 18 1 0 0.048734 2.744612 0.385704 19 1 0 1.114525 -0.554538 1.878061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394025 0.000000 3 C 2.427724 1.407537 0.000000 4 C 2.796095 2.431092 1.411121 0.000000 5 C 2.422766 2.806060 2.441463 1.403788 0.000000 6 C 1.403014 2.427820 2.811902 2.423118 1.395330 7 H 4.081099 2.703336 2.176982 3.425337 4.602902 8 H 1.089574 2.154926 3.414463 3.885425 3.407445 9 H 2.155836 1.088180 2.164750 3.418499 3.894233 10 C 3.783615 2.527451 1.477018 2.467309 3.758422 11 C 4.267364 3.751849 2.457259 1.499544 2.551342 12 H 3.410941 3.895096 3.427414 2.164206 1.089077 13 H 2.161785 3.410720 3.899862 3.411154 2.158317 14 H 4.908669 4.197883 2.817818 2.196908 3.374777 15 O 4.692604 4.050613 2.841604 2.375960 3.391198 16 O 6.011593 4.893498 3.909693 4.395553 5.642040 17 S 4.721517 3.751916 2.752016 3.109816 4.261115 18 H 4.856150 4.596895 3.421834 2.198639 2.725259 19 H 4.561011 3.352533 2.174075 2.815854 4.191449 6 7 8 9 10 6 C 0.000000 7 H 4.860837 0.000000 8 H 2.160768 4.777105 0.000000 9 H 3.413506 2.486721 2.482051 0.000000 10 C 4.268252 1.095739 4.664913 2.765089 0.000000 11 C 3.802710 3.821927 5.351977 4.611851 2.727420 12 H 2.157752 5.550506 4.307472 4.983259 4.622182 13 H 1.088263 5.928293 2.484207 4.307705 5.352476 14 H 4.584375 3.755758 5.988310 4.930266 2.708394 15 O 4.427940 3.633461 5.705177 4.750473 2.667358 16 O 6.335148 2.910074 6.843420 5.015437 2.696097 17 S 4.937067 2.533108 5.599304 4.092798 1.960227 18 H 4.094349 4.917406 5.923130 5.541049 3.825404 19 H 4.899474 1.755348 5.486103 3.612935 1.099878 11 12 13 14 15 11 C 0.000000 12 H 2.794212 0.000000 13 H 4.688521 2.488236 0.000000 14 H 1.102801 3.636099 5.512050 0.000000 15 O 1.464624 3.714937 5.315035 2.099911 0.000000 16 O 3.825163 6.251765 7.339708 3.792614 2.756653 17 S 2.751640 4.892525 5.917079 3.061820 1.656288 18 H 1.105010 2.517949 4.794655 1.804835 2.012320 19 H 2.702324 4.927104 5.978367 2.238783 2.913789 16 17 18 19 16 O 0.000000 17 S 1.451792 0.000000 18 H 4.636443 3.588822 0.000000 19 H 2.894166 2.514469 3.774577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729496 0.7235050 0.6056218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4233589630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000038 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640144254656E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846138 0.000584884 0.002523152 2 6 0.001036930 -0.000454736 0.001082356 3 6 0.003739212 -0.001228978 -0.008420155 4 6 0.003735408 -0.001060647 -0.007146297 5 6 0.001888031 0.000067364 0.001768791 6 6 0.000069852 -0.000298992 0.002927071 7 1 0.000628050 0.000023084 -0.001201084 8 1 -0.000083776 0.000012003 0.000319773 9 1 -0.000114100 -0.000057022 0.000229780 10 6 0.008702370 0.002349078 -0.013382485 11 6 0.005284193 -0.000025342 -0.006059173 12 1 0.000075289 0.000004240 0.000327751 13 1 0.000006665 0.000113648 0.000332238 14 1 -0.000445151 0.000305185 -0.000064433 15 8 -0.000402483 0.009206333 0.006243729 16 8 -0.002605484 0.007442691 0.003957373 17 16 -0.020555349 -0.016415196 0.017215408 18 1 0.000044834 0.000076098 -0.000308331 19 1 -0.000158355 -0.000643696 -0.000345465 ------------------------------------------------------------------- Cartesian Forces: Max 0.020555349 RMS 0.005454855 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 = 0.000003027 at pt 33 Maximum DWI gradient std dev = 0.004173260 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26797 NET REACTION COORDINATE UP TO THIS POINT = 4.03463 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783365 -1.116251 -0.420648 2 6 0 -1.593471 -1.543677 0.169784 3 6 0 -0.635985 -0.601852 0.585083 4 6 0 -0.920943 0.774145 0.455752 5 6 0 -2.139323 1.196602 -0.094514 6 6 0 -3.059448 0.251743 -0.553322 7 1 0 0.938457 -2.056251 0.969244 8 1 0 -3.498760 -1.850192 -0.790314 9 1 0 -1.387616 -2.607262 0.271947 10 6 0 0.757453 -0.974951 0.914780 11 6 0 0.253771 1.690697 0.640043 12 1 0 -2.348353 2.259765 -0.204286 13 1 0 -3.985195 0.575522 -1.025160 14 1 0 0.709816 1.640748 1.643602 15 8 0 1.239207 1.312142 -0.357883 16 8 0 3.198228 -0.608440 -0.122338 17 16 0 1.843976 -0.235150 -0.495028 18 1 0 0.048420 2.746341 0.381646 19 1 0 1.112662 -0.564667 1.873556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395403 0.000000 3 C 2.426385 1.405806 0.000000 4 C 2.794689 2.430302 1.411132 0.000000 5 C 2.422900 2.806588 2.440556 1.402038 0.000000 6 C 1.401867 2.428066 2.810296 2.421639 1.396386 7 H 4.082567 2.704168 2.177550 3.425227 4.602755 8 H 1.089546 2.155426 3.412558 3.883936 3.408102 9 H 2.156598 1.088130 2.164411 3.418403 3.894707 10 C 3.786915 2.530872 1.479720 2.467196 3.758407 11 C 4.269452 3.754281 2.459770 1.501328 2.551588 12 H 3.410797 3.895632 3.426975 2.163381 1.089063 13 H 2.161464 3.411633 3.898243 3.409134 2.158492 14 H 4.905557 4.197361 2.821506 2.195761 3.366884 15 O 4.699162 4.056871 2.840581 2.370167 3.390749 16 O 6.010518 4.890848 3.898933 4.383298 5.634572 17 S 4.711067 3.737681 2.729709 3.093127 4.251705 18 H 4.856161 4.598364 3.423476 2.198799 2.722983 19 H 4.554848 3.344317 2.172397 2.817469 4.189364 6 7 8 9 10 6 C 0.000000 7 H 4.860893 0.000000 8 H 2.160391 4.777802 0.000000 9 H 3.413210 2.490070 2.481629 0.000000 10 C 4.269524 1.097696 4.667841 2.771100 0.000000 11 C 3.804225 3.823191 5.353999 4.615420 2.726694 12 H 2.158618 5.550521 4.307970 4.983750 4.621875 13 H 1.088335 5.928425 2.485127 4.308134 5.353508 14 H 4.578555 3.764949 5.985209 4.932165 2.715757 15 O 4.431825 3.632876 5.712765 4.760106 2.661307 16 O 6.331206 2.897288 6.843814 5.018039 2.677187 17 S 4.927882 2.506085 5.589309 4.081464 1.927536 18 H 4.093412 4.919586 5.923182 5.543943 3.825569 19 H 4.895177 1.752983 5.478502 3.603989 1.101707 11 12 13 14 15 11 C 0.000000 12 H 2.794240 0.000000 13 H 4.688854 2.487923 0.000000 14 H 1.103450 3.626330 5.504556 0.000000 15 O 1.452668 3.713781 5.318106 2.096230 0.000000 16 O 3.812753 6.244828 7.336105 3.790724 2.753521 17 S 2.743360 4.887203 5.909100 3.062524 1.666933 18 H 1.106039 2.514874 4.791828 1.803417 2.005444 19 H 2.710335 4.926811 5.974172 2.253668 2.918518 16 17 18 19 16 O 0.000000 17 S 1.453356 0.000000 18 H 4.629238 3.589132 0.000000 19 H 2.887057 2.500718 3.784334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810460 0.7262971 0.6064097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6540566192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000042 -0.000033 -0.000060 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662466700383E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666735 0.000305891 0.002706354 2 6 0.000945829 -0.000577173 0.000375257 3 6 0.003421776 -0.000967404 -0.007662088 4 6 0.003412385 -0.000787526 -0.006170115 5 6 0.001456672 0.000017647 0.001129977 6 6 -0.000015455 -0.000094237 0.002887022 7 1 0.000372144 -0.000119935 -0.000890908 8 1 -0.000139539 0.000021111 0.000404194 9 1 -0.000086421 -0.000055367 0.000211057 10 6 0.005407298 0.000208484 -0.009340532 11 6 0.002233558 0.001294903 -0.003316317 12 1 0.000037084 0.000003283 0.000315132 13 1 -0.000051178 0.000069585 0.000389038 14 1 -0.000329615 0.000251776 -0.000040031 15 8 0.003344198 0.006741840 0.003599332 16 8 -0.002641028 0.007573120 0.004029149 17 16 -0.016529717 -0.013405064 0.011853347 18 1 -0.000058628 0.000117457 -0.000193246 19 1 -0.000112629 -0.000598390 -0.000286622 ------------------------------------------------------------------- Cartesian Forces: Max 0.016529717 RMS 0.004235521 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 = 0.000001751 at pt 33 Maximum DWI gradient std dev = 0.003467525 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.30271 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784618 -1.115862 -0.415656 2 6 0 -1.591863 -1.544793 0.169864 3 6 0 -0.630357 -0.603397 0.572068 4 6 0 -0.915073 0.772911 0.445291 5 6 0 -2.136945 1.196618 -0.092956 6 6 0 -3.059640 0.251601 -0.548085 7 1 0 0.943741 -2.059785 0.953062 8 1 0 -3.502394 -1.849737 -0.780820 9 1 0 -1.389137 -2.608551 0.275937 10 6 0 0.764784 -0.976271 0.900957 11 6 0 0.256699 1.693406 0.635052 12 1 0 -2.347862 2.259893 -0.197963 13 1 0 -3.986941 0.576657 -1.016148 14 1 0 0.703649 1.645882 1.643220 15 8 0 1.245116 1.320171 -0.353661 16 8 0 3.194772 -0.598037 -0.116762 17 16 0 1.833973 -0.243294 -0.488642 18 1 0 0.047023 2.748970 0.377670 19 1 0 1.110428 -0.576848 1.869453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396238 0.000000 3 C 2.424677 1.404453 0.000000 4 C 2.793545 2.430156 1.411156 0.000000 5 C 2.423052 2.807405 2.439696 1.400788 0.000000 6 C 1.401117 2.428343 2.808412 2.420274 1.396985 7 H 4.082285 2.703314 2.178075 3.425959 4.603145 8 H 1.089550 2.155671 3.410610 3.882764 3.408502 9 H 2.157264 1.088086 2.164274 3.418728 3.895460 10 C 3.788300 2.532094 1.481088 2.467629 3.758902 11 C 4.271485 3.757594 2.462954 1.502122 2.550750 12 H 3.410845 3.896468 3.426543 2.162816 1.089066 13 H 2.161201 3.412268 3.896359 3.407446 2.158499 14 H 4.902469 4.197684 2.825985 2.194851 3.359333 15 O 4.709231 4.065777 2.841564 2.367327 3.394344 16 O 6.009209 4.887778 3.886660 4.368779 5.625706 17 S 4.700861 3.723424 2.706974 3.076063 4.242417 18 H 4.856386 4.600601 3.425639 2.198866 2.720479 19 H 4.547927 3.335850 2.171231 2.820061 4.188277 6 7 8 9 10 6 C 0.000000 7 H 4.860351 0.000000 8 H 2.160051 4.776880 0.000000 9 H 3.413218 2.490374 2.481609 0.000000 10 C 4.270084 1.099429 4.669060 2.773872 0.000000 11 C 3.804829 3.828787 5.356243 4.620019 2.730574 12 H 2.159270 5.551498 4.308332 4.984523 4.622656 13 H 1.088408 5.927921 2.485469 4.308551 5.354042 14 H 4.572546 3.777027 5.982149 4.934512 2.725872 15 O 4.439659 3.636270 5.724476 4.771848 2.660532 16 O 6.326578 2.889355 6.845418 5.020817 2.661513 17 S 4.918933 2.484083 5.580577 4.070315 1.900371 18 H 4.092094 4.925374 5.923560 5.547606 3.829678 19 H 4.890837 1.751188 5.470129 3.593736 1.103173 11 12 13 14 15 11 C 0.000000 12 H 2.792590 0.000000 13 H 4.688504 2.487828 0.000000 14 H 1.103823 3.616446 5.497009 0.000000 15 O 1.447006 3.717097 5.325986 2.094471 0.000000 16 O 3.801080 6.236598 7.332517 3.786609 2.745324 17 S 2.738848 4.882436 5.902001 3.064548 1.676125 18 H 1.106537 2.511180 4.789002 1.802659 2.002932 19 H 2.721517 4.927583 5.969961 2.270942 2.925586 16 17 18 19 16 O 0.000000 17 S 1.454617 0.000000 18 H 4.621173 3.591285 0.000000 19 H 2.879234 2.489054 3.797013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872682 0.7289698 0.6070648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8319669800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000124 -0.000078 0.000034 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679807809179E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700105 0.000111139 0.002695967 2 6 0.000795110 -0.000598531 -0.000232967 3 6 0.002654321 -0.000763008 -0.006476747 4 6 0.002958274 -0.000537859 -0.005248668 5 6 0.001164037 -0.000015531 0.000608017 6 6 -0.000189246 -0.000044716 0.002801339 7 1 0.000141367 -0.000217579 -0.000602094 8 1 -0.000180803 0.000023321 0.000453889 9 1 -0.000052417 -0.000048051 0.000148759 10 6 0.002684125 -0.001465803 -0.005738614 11 6 0.001192363 0.001514284 -0.002302505 12 1 0.000018585 -0.000002439 0.000260427 13 1 -0.000098464 0.000037305 0.000429121 14 1 -0.000259051 0.000214813 -0.000038329 15 8 0.004884601 0.005004299 0.002735387 16 8 -0.002431479 0.007469594 0.003980733 17 16 -0.012399237 -0.010240655 0.006886522 18 1 -0.000058541 0.000109133 -0.000177866 19 1 -0.000123440 -0.000549713 -0.000182370 ------------------------------------------------------------------- Cartesian Forces: Max 0.012399237 RMS 0.003237223 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 = 0.000001011 at pt 33 Maximum DWI gradient std dev = 0.003489707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.57084 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786501 -1.115731 -0.409568 2 6 0 -1.590319 -1.546188 0.168762 3 6 0 -0.625200 -0.604992 0.558667 4 6 0 -0.908741 0.771827 0.434065 5 6 0 -2.134488 1.196570 -0.092067 6 6 0 -3.060359 0.251466 -0.541669 7 1 0 0.945109 -2.066272 0.939574 8 1 0 -3.508000 -1.849216 -0.768172 9 1 0 -1.390220 -2.610001 0.278836 10 6 0 0.768750 -0.980884 0.890637 11 6 0 0.259140 1.696597 0.630116 12 1 0 -2.347451 2.259935 -0.191958 13 1 0 -3.990311 0.577474 -1.003954 14 1 0 0.697365 1.651388 1.642529 15 8 0 1.254164 1.327656 -0.349132 16 8 0 3.190961 -0.585243 -0.109930 17 16 0 1.824711 -0.250967 -0.484331 18 1 0 0.045965 2.751677 0.372361 19 1 0 1.107006 -0.590852 1.866649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396642 0.000000 3 C 2.422716 1.403329 0.000000 4 C 2.792950 2.430664 1.411224 0.000000 5 C 2.423358 2.808358 2.438654 1.399884 0.000000 6 C 1.400598 2.428434 2.806111 2.419151 1.397355 7 H 4.080272 2.700561 2.178600 3.427405 4.603731 8 H 1.089569 2.155730 3.408685 3.882189 3.408881 9 H 2.157856 1.088050 2.164168 3.419456 3.896343 10 C 3.787945 2.530984 1.481417 2.468691 3.759762 11 C 4.273881 3.761516 2.466672 1.502525 2.549712 12 H 3.411047 3.897428 3.425988 2.162465 1.089071 13 H 2.160879 3.412501 3.894096 3.406132 2.158447 14 H 4.899527 4.198807 2.831110 2.193990 3.351876 15 O 4.722368 4.076552 2.844509 2.366538 3.400916 16 O 6.008431 4.884846 3.874337 4.352600 5.615655 17 S 4.692193 3.710331 2.686120 3.059627 4.233732 18 H 4.857069 4.603316 3.428177 2.198881 2.718166 19 H 4.540490 3.327318 2.170611 2.823549 4.187926 6 7 8 9 10 6 C 0.000000 7 H 4.858987 0.000000 8 H 2.159757 4.774273 0.000000 9 H 3.413295 2.487162 2.481937 0.000000 10 C 4.269925 1.100711 4.668645 2.772990 0.000000 11 C 3.805333 3.837382 5.359044 4.624994 2.737970 12 H 2.159742 5.553142 4.308599 4.985400 4.624460 13 H 1.088485 5.926640 2.485366 4.308830 5.354121 14 H 4.566289 3.791638 5.979198 4.937317 2.738484 15 O 4.450884 3.643490 5.739889 4.784585 2.664959 16 O 6.321825 2.887690 6.848868 5.023743 2.650428 17 S 4.911174 2.469117 5.574296 4.059957 1.881055 18 H 4.090936 4.933844 5.924500 5.551483 3.837061 19 H 4.886350 1.750012 5.461139 3.582491 1.104147 11 12 13 14 15 11 C 0.000000 12 H 2.790605 0.000000 13 H 4.688331 2.487770 0.000000 14 H 1.104112 3.606463 5.489213 0.000000 15 O 1.443993 3.723639 5.338172 2.093213 0.000000 16 O 3.788144 6.227020 7.329519 3.780430 2.732687 17 S 2.736057 4.878222 5.896677 3.068126 1.683998 18 H 1.106831 2.507730 4.786744 1.802299 2.002032 19 H 2.735016 4.929312 5.965566 2.290344 2.934623 16 17 18 19 16 O 0.000000 17 S 1.455526 0.000000 18 H 4.610709 3.593567 0.000000 19 H 2.872240 2.481477 3.811981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919304 0.7313228 0.6075163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9580548021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000211 -0.000131 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693497561109E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.63D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893270 -0.000011969 0.002521762 2 6 0.000518789 -0.000562797 -0.000659398 3 6 0.001766330 -0.000650670 -0.005075898 4 6 0.002462722 -0.000384446 -0.004425220 5 6 0.000968102 -0.000049234 0.000190697 6 6 -0.000413347 -0.000038870 0.002700658 7 1 -0.000011713 -0.000250170 -0.000391858 8 1 -0.000203811 0.000025166 0.000455088 9 1 -0.000027238 -0.000042231 0.000061642 10 6 0.000892151 -0.002321629 -0.003268560 11 6 0.000968851 0.001197408 -0.001984629 12 1 0.000021683 -0.000007874 0.000175637 13 1 -0.000128504 0.000023056 0.000448928 14 1 -0.000212710 0.000178129 -0.000048053 15 8 0.005297244 0.003608726 0.002501771 16 8 -0.002045003 0.007143322 0.003760522 17 16 -0.008801471 -0.007448784 0.003335133 18 1 -0.000018512 0.000075547 -0.000199007 19 1 -0.000140295 -0.000482679 -0.000099212 ------------------------------------------------------------------- Cartesian Forces: Max 0.008801471 RMS 0.002501858 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 = 0.000000447 at pt 33 Maximum DWI gradient std dev = 0.003274217 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.83900 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789456 -1.115805 -0.402725 2 6 0 -1.589320 -1.547761 0.166529 3 6 0 -0.621229 -0.606755 0.546095 4 6 0 -0.902368 0.770767 0.422502 5 6 0 -2.131954 1.196414 -0.092023 6 6 0 -3.061902 0.251345 -0.534107 7 1 0 0.943191 -2.074656 0.928582 8 1 0 -3.515552 -1.848605 -0.753411 9 1 0 -1.390994 -2.611583 0.279484 10 6 0 0.769800 -0.987824 0.883295 11 6 0 0.261806 1.699355 0.624678 12 1 0 -2.346577 2.259844 -0.187635 13 1 0 -3.995366 0.578303 -0.988772 14 1 0 0.691000 1.656833 1.641380 15 8 0 1.265497 1.334131 -0.343972 16 8 0 3.187262 -0.570463 -0.102167 17 16 0 1.816774 -0.257747 -0.481962 18 1 0 0.046022 2.753739 0.365166 19 1 0 1.102473 -0.605640 1.864926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420868 1.402414 0.000000 4 C 2.793073 2.431666 1.411339 0.000000 5 C 2.423882 2.809235 2.437397 1.399212 0.000000 6 C 1.400210 2.428203 2.803579 2.418364 1.397639 7 H 4.077307 2.696657 2.179092 3.429087 4.604135 8 H 1.089583 2.155729 3.407054 3.882346 3.409387 9 H 2.158346 1.088030 2.164014 3.420453 3.897163 10 C 3.786625 2.528385 1.481175 2.470044 3.760627 11 C 4.276785 3.765678 2.470641 1.502815 2.548862 12 H 3.411366 3.898298 3.425285 2.162258 1.089077 13 H 2.160479 3.412319 3.891655 3.405198 2.158361 14 H 4.896883 4.200532 2.836446 2.193079 3.344509 15 O 4.737962 4.088508 2.849385 2.367383 3.409563 16 O 6.009068 4.882935 3.863440 4.335810 5.605000 17 S 4.686139 3.699480 2.668814 3.044607 4.226002 18 H 4.858289 4.606160 3.430872 2.198843 2.716222 19 H 4.533169 3.319321 2.170360 2.827449 4.187907 6 7 8 9 10 6 C 0.000000 7 H 4.857007 0.000000 8 H 2.159556 4.770807 0.000000 9 H 3.413242 2.481540 2.482490 0.000000 10 C 4.269251 1.101508 4.667332 2.769514 0.000000 11 C 3.806120 3.847051 5.362423 4.629805 2.746975 12 H 2.160046 5.554855 4.308824 4.986195 4.626667 13 H 1.088566 5.924845 2.485055 4.308897 5.353895 14 H 4.559869 3.807321 5.976471 4.940530 2.752293 15 O 4.464858 3.652822 5.758114 4.797323 2.672710 16 O 6.317752 2.891521 6.854596 5.027152 2.643757 17 S 4.905443 2.460476 5.571195 4.050941 1.868982 18 H 4.090215 4.943253 5.926010 5.555092 3.845986 19 H 4.881782 1.749319 5.452229 3.571388 1.104688 11 12 13 14 15 11 C 0.000000 12 H 2.788846 0.000000 13 H 4.688656 2.487550 0.000000 14 H 1.104399 3.596636 5.481145 0.000000 15 O 1.441897 3.732086 5.353851 2.091843 0.000000 16 O 3.773416 6.216215 7.327747 3.772550 2.716456 17 S 2.733647 4.874257 5.893794 3.072713 1.690274 18 H 1.107085 2.504805 4.785236 1.802199 2.001320 19 H 2.749170 4.931526 5.960979 2.310426 2.944235 16 17 18 19 16 O 0.000000 17 S 1.456116 0.000000 18 H 4.597403 3.594752 0.000000 19 H 2.866538 2.477729 3.827636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959565 0.7331543 0.6076980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0398445565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000277 -0.000171 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704639745268E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130040 -0.000057911 0.002271114 2 6 0.000166756 -0.000502664 -0.000868087 3 6 0.001025878 -0.000613447 -0.003803312 4 6 0.001977164 -0.000343022 -0.003693406 5 6 0.000813883 -0.000090836 -0.000129488 6 6 -0.000642424 -0.000008393 0.002577003 7 1 -0.000080751 -0.000233741 -0.000270135 8 1 -0.000211047 0.000029421 0.000419195 9 1 -0.000020284 -0.000040082 -0.000017432 10 6 -0.000016017 -0.002434935 -0.001983687 11 6 0.000908675 0.000755005 -0.001824188 12 1 0.000037268 -0.000009646 0.000085407 13 1 -0.000142316 0.000023333 0.000448211 14 1 -0.000178556 0.000138310 -0.000058924 15 8 0.005158930 0.002465355 0.002325543 16 8 -0.001563289 0.006620692 0.003411402 17 16 -0.005983525 -0.005333382 0.001382779 18 1 0.000017581 0.000037352 -0.000212353 19 1 -0.000137887 -0.000401408 -0.000059642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620692 RMS 0.001993021 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 = 0.000000160 at pt 33 Maximum DWI gradient std dev = 0.003172700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 5.10746 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793745 -1.115930 -0.395386 2 6 0 -1.589294 -1.549423 0.163487 3 6 0 -0.618620 -0.608820 0.534815 4 6 0 -0.896319 0.769514 0.410977 5 6 0 -2.129413 1.196109 -0.092878 6 6 0 -3.064480 0.251365 -0.525534 7 1 0 0.939408 -2.083666 0.918985 8 1 0 -3.524841 -1.847767 -0.737597 9 1 0 -1.391970 -2.613304 0.277617 10 6 0 0.768999 -0.995752 0.877496 11 6 0 0.264739 1.701216 0.618696 12 1 0 -2.344808 2.259635 -0.185820 13 1 0 -4.001990 0.579516 -0.971117 14 1 0 0.684596 1.661755 1.639739 15 8 0 1.278265 1.339313 -0.338333 16 8 0 3.184139 -0.554298 -0.093826 17 16 0 1.810436 -0.263577 -0.480860 18 1 0 0.047173 2.754796 0.356353 19 1 0 1.097362 -0.620183 1.863454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419422 1.401723 0.000000 4 C 2.793806 2.432886 1.411473 0.000000 5 C 2.424536 2.809875 2.436034 1.398704 0.000000 6 C 1.399904 2.427707 2.801158 2.417945 1.397886 7 H 4.074373 2.692680 2.179497 3.430539 4.604177 8 H 1.089585 2.155761 3.405898 3.883107 3.409995 9 H 2.158712 1.088029 2.163834 3.421537 3.897784 10 C 3.785210 2.525452 1.480754 2.471252 3.761206 11 C 4.280071 3.769789 2.474596 1.503087 2.548222 12 H 3.411730 3.898941 3.424481 2.162117 1.089092 13 H 2.160061 3.411863 3.889366 3.404626 2.158248 14 H 4.894500 4.202566 2.841609 2.192086 3.337279 15 O 4.755286 4.101160 2.855833 2.369589 3.419507 16 O 6.011777 4.882842 3.854756 4.319426 5.594440 17 S 4.683193 3.691442 2.655391 3.031364 4.219434 18 H 4.859882 4.608853 3.433517 2.198750 2.714561 19 H 4.526460 3.312325 2.170255 2.831203 4.187867 6 7 8 9 10 6 C 0.000000 7 H 4.854907 0.000000 8 H 2.159458 4.767539 0.000000 9 H 3.413015 2.475316 2.483112 0.000000 10 C 4.268414 1.101961 4.665996 2.765161 0.000000 11 C 3.807235 3.856252 5.366166 4.634232 2.755883 12 H 2.160204 5.556161 4.309024 4.986804 4.628604 13 H 1.088647 5.923043 2.484735 4.308787 5.353613 14 H 4.553371 3.822642 5.973930 4.944051 2.765950 15 O 4.480861 3.662302 5.778125 4.809650 2.681440 16 O 6.315117 2.898892 6.862792 5.031724 2.640313 17 S 4.902241 2.455805 5.571423 4.043749 1.861666 18 H 4.089900 4.952105 5.927867 5.558222 3.854767 19 H 4.877273 1.748929 5.444005 3.561486 1.104983 11 12 13 14 15 11 C 0.000000 12 H 2.787260 0.000000 13 H 4.689424 2.487115 0.000000 14 H 1.104702 3.587118 5.472833 0.000000 15 O 1.440178 3.741245 5.372039 2.090259 0.000000 16 O 3.757383 6.204509 7.327730 3.763490 2.697758 17 S 2.731046 4.870287 5.893679 3.077558 1.694927 18 H 1.107334 2.502142 4.784323 1.802256 2.000442 19 H 2.762531 4.933702 5.956296 2.329736 2.953002 16 17 18 19 16 O 0.000000 17 S 1.456494 0.000000 18 H 4.581846 3.594523 0.000000 19 H 2.861805 2.476177 3.842491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003877 0.7343564 0.6075676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0887747769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000024 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713934389951E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318817 -0.000036670 0.002025908 2 6 -0.000168999 -0.000432675 -0.000896511 3 6 0.000513672 -0.000610087 -0.002859418 4 6 0.001533123 -0.000365286 -0.003062013 5 6 0.000664969 -0.000126886 -0.000346002 6 6 -0.000830505 0.000054901 0.002412321 7 1 -0.000095698 -0.000197485 -0.000208651 8 1 -0.000208552 0.000034898 0.000370706 9 1 -0.000029200 -0.000038036 -0.000067115 10 6 -0.000365704 -0.002165136 -0.001446204 11 6 0.000816013 0.000369845 -0.001665803 12 1 0.000052541 -0.000008876 0.000011962 13 1 -0.000143633 0.000030246 0.000429531 14 1 -0.000152430 0.000100367 -0.000066561 15 8 0.004685300 0.001594847 0.002086294 16 8 -0.001057778 0.005947747 0.003017843 17 16 -0.003807005 -0.003834883 0.000521167 18 1 0.000035995 0.000005714 -0.000207456 19 1 -0.000123291 -0.000322546 -0.000049998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947747 RMS 0.001620765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003634079 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 5.37618 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799450 -1.115913 -0.387580 2 6 0 -1.590475 -1.551105 0.160020 3 6 0 -0.617188 -0.611271 0.524548 4 6 0 -0.890822 0.767907 0.399624 5 6 0 -2.126989 1.195665 -0.094546 6 6 0 -3.068185 0.251673 -0.516116 7 1 0 0.934899 -2.092558 0.909689 8 1 0 -3.535728 -1.846546 -0.721123 9 1 0 -1.393749 -2.615149 0.273789 10 6 0 0.767249 -1.003814 0.872012 11 6 0 0.267710 1.702075 0.612287 12 1 0 -2.342079 2.259365 -0.186541 13 1 0 -4.009997 0.581368 -0.951548 14 1 0 0.678084 1.665890 1.637638 15 8 0 1.291647 1.343204 -0.332466 16 8 0 3.181960 -0.537316 -0.085095 17 16 0 1.805862 -0.268560 -0.480384 18 1 0 0.048999 2.754799 0.346465 19 1 0 1.091984 -0.634044 1.861579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418451 1.401233 0.000000 4 C 2.794875 2.434078 1.411600 0.000000 5 C 2.425173 2.810230 2.434706 1.398316 0.000000 6 C 1.399654 2.427096 2.799114 2.417847 1.398103 7 H 4.072113 2.689365 2.179798 3.431571 4.603917 8 H 1.089579 2.155855 3.405213 3.884194 3.410600 9 H 2.158960 1.088041 2.163667 3.422548 3.898155 10 C 3.784240 2.522958 1.480367 2.472113 3.761456 11 C 4.283487 3.773668 2.478369 1.503361 2.547675 12 H 3.412054 3.899320 3.423660 2.161986 1.089122 13 H 2.159687 3.411321 3.887467 3.404367 2.158132 14 H 4.892155 4.204613 2.846430 2.191009 3.330166 15 O 4.773611 4.114145 2.863232 2.372782 3.430079 16 O 6.016937 4.885077 3.848462 4.304197 5.584644 17 S 4.683537 3.686481 2.645470 3.020063 4.214278 18 H 4.861574 4.611231 3.435979 2.198598 2.712990 19 H 4.520417 3.306341 2.170125 2.834484 4.187606 6 7 8 9 10 6 C 0.000000 7 H 4.853145 0.000000 8 H 2.159432 4.765141 0.000000 9 H 3.412675 2.469833 2.483681 0.000000 10 C 4.267751 1.102221 4.665178 2.761193 0.000000 11 C 3.808563 3.864302 5.369994 4.638259 2.763843 12 H 2.160250 5.556936 4.309187 4.987196 4.629988 13 H 1.088719 5.921662 2.484511 4.308587 5.353526 14 H 4.546779 3.836900 5.971363 4.947714 2.778751 15 O 4.498144 3.670787 5.799061 4.821561 2.689656 16 O 6.314475 2.908206 6.873569 5.038185 2.639035 17 S 4.901862 2.453131 5.574996 4.038907 1.856957 18 H 4.089807 4.959729 5.929789 5.560859 3.862545 19 H 4.872877 1.748723 5.436564 3.553129 1.105182 11 12 13 14 15 11 C 0.000000 12 H 2.785623 0.000000 13 H 4.690452 2.486536 0.000000 14 H 1.105016 3.577880 5.464263 0.000000 15 O 1.438678 3.750281 5.391761 2.088516 0.000000 16 O 3.740864 6.192473 7.329832 3.753841 2.677840 17 S 2.728231 4.866432 5.896489 3.082207 1.698257 18 H 1.107576 2.499361 4.783732 1.802387 1.999431 19 H 2.774457 4.935525 5.951565 2.347586 2.960272 16 17 18 19 16 O 0.000000 17 S 1.456753 0.000000 18 H 4.565053 3.593180 0.000000 19 H 2.857778 2.475478 3.855859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058729 0.7348917 0.6070934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1125607519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000353 -0.000194 0.000074 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721761193995E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427362 0.000021875 0.001823786 2 6 -0.000434805 -0.000358467 -0.000814645 3 6 0.000197775 -0.000607166 -0.002241309 4 6 0.001146751 -0.000399226 -0.002542676 5 6 0.000507562 -0.000143529 -0.000460372 6 6 -0.000949477 0.000132149 0.002204454 7 1 -0.000087443 -0.000160195 -0.000178607 8 1 -0.000200626 0.000040565 0.000327211 9 1 -0.000045696 -0.000033843 -0.000086094 10 6 -0.000446990 -0.001803383 -0.001251350 11 6 0.000670259 0.000091091 -0.001486217 12 1 0.000059641 -0.000007884 -0.000034592 13 1 -0.000135745 0.000037747 0.000397105 14 1 -0.000132660 0.000068024 -0.000069894 15 8 0.004006452 0.000973180 0.001794113 16 8 -0.000581166 0.005176576 0.002645088 17 16 -0.002077861 -0.002753620 0.000215601 18 1 0.000039308 -0.000016018 -0.000189166 19 1 -0.000107917 -0.000257878 -0.000052434 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176576 RMS 0.001327952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004409070 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.64501 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806551 -1.115592 -0.379190 2 6 0 -1.592939 -1.552745 0.156455 3 6 0 -0.616650 -0.614120 0.514743 4 6 0 -0.886017 0.765879 0.388413 5 6 0 -2.124855 1.195140 -0.096838 6 6 0 -3.072994 0.252384 -0.506042 7 1 0 0.930266 -2.101104 0.899873 8 1 0 -3.548172 -1.844823 -0.703825 9 1 0 -1.396798 -2.617061 0.268855 10 6 0 0.765085 -1.011695 0.866085 11 6 0 0.270429 1.702001 0.605596 12 1 0 -2.338648 2.259108 -0.189270 13 1 0 -4.019157 0.583965 -0.930621 14 1 0 0.671338 1.669117 1.635134 15 8 0 1.304870 1.345928 -0.326646 16 8 0 3.181004 -0.520079 -0.075991 17 16 0 1.803247 -0.272757 -0.480122 18 1 0 0.051029 2.753868 0.336022 19 1 0 1.086368 -0.647308 1.858967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.417903 1.400903 0.000000 4 C 2.795997 2.435069 1.411707 0.000000 5 C 2.425678 2.810332 2.433544 1.398017 0.000000 6 C 1.399444 2.426512 2.797581 2.417973 1.398286 7 H 4.070753 2.686992 2.179998 3.432210 4.603522 8 H 1.089572 2.155998 3.404902 3.885333 3.411105 9 H 2.159115 1.088059 2.163530 3.423372 3.898292 10 C 3.783924 2.521227 1.480100 2.472666 3.761528 11 C 4.286775 3.777200 2.481851 1.503616 2.547098 12 H 3.412273 3.899466 3.422916 2.161847 1.089164 13 H 2.159394 3.410835 3.886070 3.404336 2.158033 14 H 4.889562 4.206404 2.850852 2.189864 3.323112 15 O 4.792246 4.127104 2.870882 2.376500 3.440721 16 O 6.024731 4.889884 3.844474 4.290690 5.576249 17 S 4.687301 3.684790 2.638595 3.010857 4.210892 18 H 4.863128 4.613220 3.438180 2.198386 2.711360 19 H 4.514804 3.301068 2.169864 2.837240 4.187092 6 7 8 9 10 6 C 0.000000 7 H 4.851968 0.000000 8 H 2.159441 4.763814 0.000000 9 H 3.412304 2.465688 2.484123 0.000000 10 C 4.267491 1.102378 4.665072 2.758191 0.000000 11 C 3.809935 3.871123 5.373663 4.641911 2.770684 12 H 2.160220 5.557290 4.309288 4.987383 4.630883 13 H 1.088778 5.920902 2.484406 4.308373 5.353807 14 H 4.540021 3.849963 5.968480 4.951285 2.790516 15 O 4.515940 3.677867 5.820237 4.833106 2.696731 16 O 6.316180 2.918522 6.887011 5.047031 2.639291 17 S 4.904505 2.451394 5.582035 4.036956 1.853667 18 H 4.089745 4.966058 5.931567 5.563056 3.869148 19 H 4.868573 1.748643 5.429632 3.546053 1.105358 11 12 13 14 15 11 C 0.000000 12 H 2.783785 0.000000 13 H 4.691536 2.485924 0.000000 14 H 1.105331 3.568830 5.455400 0.000000 15 O 1.437335 3.758722 5.412082 2.086718 0.000000 16 O 3.724735 6.180879 7.334277 3.744189 2.657948 17 S 2.725433 4.863150 5.902314 3.086486 1.700610 18 H 1.107804 2.496252 4.783229 1.802543 1.998385 19 H 2.784951 4.936928 5.946782 2.363932 2.966081 16 17 18 19 16 O 0.000000 17 S 1.456950 0.000000 18 H 4.548101 3.591214 0.000000 19 H 2.854426 2.474983 3.867724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126479 0.7347511 0.6062472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1138179549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728363746898E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458649 0.000087427 0.001666299 2 6 -0.000616805 -0.000283761 -0.000683117 3 6 0.000019105 -0.000588052 -0.001856207 4 6 0.000822261 -0.000416532 -0.002126061 5 6 0.000345341 -0.000140058 -0.000488682 6 6 -0.000997640 0.000202503 0.001968706 7 1 -0.000073119 -0.000128800 -0.000164953 8 1 -0.000188719 0.000045782 0.000294050 9 1 -0.000062112 -0.000028054 -0.000083883 10 6 -0.000421251 -0.001477300 -0.001191310 11 6 0.000496898 -0.000087886 -0.001296060 12 1 0.000057352 -0.000007438 -0.000055713 13 1 -0.000122019 0.000042948 0.000355958 14 1 -0.000117118 0.000042035 -0.000069555 15 8 0.003242073 0.000546705 0.001470740 16 8 -0.000169904 0.004359305 0.002331483 17 16 -0.000694106 -0.001929602 0.000150609 18 1 0.000034027 -0.000028451 -0.000164305 19 1 -0.000095616 -0.000210773 -0.000058000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359305 RMS 0.001093155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005347816 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.91383 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814947 -1.114875 -0.370079 2 6 0 -1.596648 -1.554283 0.153037 3 6 0 -0.616751 -0.617304 0.504912 4 6 0 -0.882005 0.763459 0.377301 5 6 0 -2.123209 1.194611 -0.099502 6 6 0 -3.078812 0.253550 -0.495513 7 1 0 0.925751 -2.109318 0.888843 8 1 0 -3.562102 -1.842548 -0.685372 9 1 0 -1.401339 -2.618961 0.263607 10 6 0 0.762792 -1.019347 0.859253 11 6 0 0.272640 1.701134 0.598762 12 1 0 -2.334948 2.258924 -0.193232 13 1 0 -4.029206 0.587284 -0.908911 14 1 0 0.664297 1.671368 1.632271 15 8 0 1.317240 1.347637 -0.321191 16 8 0 3.181441 -0.503206 -0.066403 17 16 0 1.802785 -0.276142 -0.479842 18 1 0 0.052890 2.752188 0.325475 19 1 0 1.080464 -0.660344 1.855455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.417696 1.400694 0.000000 4 C 2.796960 2.435762 1.411791 0.000000 5 C 2.425993 2.810242 2.432647 1.397791 0.000000 6 C 1.399266 2.426043 2.796602 2.418217 1.398427 7 H 4.070212 2.685512 2.180096 3.432565 4.603143 8 H 1.089568 2.156162 3.404863 3.886318 3.411450 9 H 2.159194 1.088077 2.163432 3.423946 3.898240 10 C 3.784257 2.520289 1.479978 2.473061 3.761625 11 C 4.289726 3.780297 2.484950 1.503823 2.546414 12 H 3.412359 3.899427 3.422323 2.161704 1.089211 13 H 2.159193 3.410481 3.885201 3.404446 2.157966 14 H 4.886481 4.207711 2.854828 2.188675 3.316101 15 O 4.810543 4.139659 2.878152 2.380301 3.450978 16 O 6.035150 4.897250 3.842614 4.279359 5.569829 17 S 4.694569 3.686506 2.634442 3.003925 4.209656 18 H 4.864408 4.614803 3.440072 2.198126 2.709623 19 H 4.509305 3.296102 2.169414 2.839620 4.186435 6 7 8 9 10 6 C 0.000000 7 H 4.851403 0.000000 8 H 2.159454 4.763418 0.000000 9 H 3.411964 2.462927 2.484407 0.000000 10 C 4.267737 1.102482 4.665644 2.756270 0.000000 11 C 3.811189 3.876885 5.376981 4.645186 2.776530 12 H 2.160147 5.557390 4.309313 4.987393 4.631498 13 H 1.088818 5.920742 2.484399 4.308189 5.354523 14 H 4.533050 3.861946 5.965025 4.954495 2.801286 15 O 4.533507 3.683474 5.841052 4.844230 2.702494 16 O 6.320410 2.929203 6.903068 5.058380 2.640664 17 S 4.910276 2.450106 5.592664 4.038308 1.851247 18 H 4.089593 4.971269 5.933092 5.564877 3.874708 19 H 4.864343 1.748656 5.422807 3.539705 1.105539 11 12 13 14 15 11 C 0.000000 12 H 2.781707 0.000000 13 H 4.692506 2.485375 0.000000 14 H 1.105632 3.559937 5.446267 0.000000 15 O 1.436128 3.766337 5.432130 2.084982 0.000000 16 O 3.709809 6.170575 7.341146 3.735007 2.639277 17 S 2.722931 4.861022 5.911153 3.090303 1.702229 18 H 1.108013 2.492816 4.782680 1.802695 1.997379 19 H 2.794358 4.938045 5.941972 2.379052 2.970831 16 17 18 19 16 O 0.000000 17 S 1.457114 0.000000 18 H 4.531997 3.589074 0.000000 19 H 2.851725 2.474464 3.878418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206866 0.7339473 0.6050136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0927437973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733947115976E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426666 0.000139831 0.001538440 2 6 -0.000720737 -0.000212766 -0.000542490 3 6 -0.000075293 -0.000549363 -0.001608983 4 6 0.000558376 -0.000409115 -0.001788200 5 6 0.000190783 -0.000124417 -0.000455163 6 6 -0.000990344 0.000252078 0.001729368 7 1 -0.000059440 -0.000103837 -0.000161116 8 1 -0.000173067 0.000049865 0.000268993 9 1 -0.000073799 -0.000021856 -0.000071326 10 6 -0.000361169 -0.001216068 -0.001183310 11 6 0.000327840 -0.000190519 -0.001112463 12 1 0.000048380 -0.000007203 -0.000058790 13 1 -0.000106106 0.000045071 0.000311521 14 1 -0.000103284 0.000021932 -0.000066601 15 8 0.002495542 0.000266763 0.001134985 16 8 0.000152249 0.003549515 0.002097586 17 16 0.000376909 -0.001276802 0.000169898 18 1 0.000025552 -0.000033665 -0.000138111 19 1 -0.000085727 -0.000179445 -0.000064239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003549515 RMS 0.000910962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006358876 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 6.18259 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824419 -1.113755 -0.360213 2 6 0 -1.601450 -1.555659 0.149934 3 6 0 -0.617298 -0.620697 0.494784 4 6 0 -0.878855 0.760752 0.366345 5 6 0 -2.122223 1.194139 -0.102248 6 6 0 -3.085474 0.255144 -0.484735 7 1 0 0.921439 -2.117259 0.876000 8 1 0 -3.577269 -1.839767 -0.665631 9 1 0 -1.407316 -2.620763 0.258606 10 6 0 0.760528 -1.026781 0.851228 11 6 0 0.274188 1.699636 0.591915 12 1 0 -2.331439 2.258848 -0.197646 13 1 0 -4.039851 0.591195 -0.886990 14 1 0 0.657070 1.672612 1.629073 15 8 0 1.328196 1.348502 -0.316470 16 8 0 3.183281 -0.487361 -0.056132 17 16 0 1.804567 -0.278639 -0.479444 18 1 0 0.054345 2.749974 0.315214 19 1 0 1.074312 -0.673578 1.850944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396848 0.000000 3 C 2.417749 1.400582 0.000000 4 C 2.797656 2.436131 1.411846 0.000000 5 C 2.426108 2.810016 2.432052 1.397630 0.000000 6 C 1.399121 2.425725 2.796148 2.418500 1.398521 7 H 4.070221 2.684685 2.180077 3.432747 4.602848 8 H 1.089567 2.156322 3.405014 3.887044 3.411620 9 H 2.159211 1.088092 2.163371 3.424255 3.898049 10 C 3.785102 2.520012 1.479987 2.473451 3.761895 11 C 4.292211 3.782896 2.487594 1.503959 2.545618 12 H 3.412317 3.899252 3.421917 2.161569 1.089255 13 H 2.159079 3.410277 3.884822 3.404628 2.157929 14 H 4.882813 4.208384 2.858302 2.187472 3.309211 15 O 4.827923 4.151446 2.884584 2.383854 3.460507 16 O 6.047916 4.906869 3.842615 4.270506 5.565783 17 S 4.705226 3.691592 2.632785 2.999408 4.210824 18 H 4.865376 4.615999 3.441623 2.197836 2.707830 19 H 4.503674 3.291079 2.168758 2.841865 4.185829 6 7 8 9 10 6 C 0.000000 7 H 4.851314 0.000000 8 H 2.159454 4.763612 0.000000 9 H 3.411688 2.461259 2.484525 0.000000 10 C 4.268472 1.102565 4.666721 2.755273 0.000000 11 C 3.812224 3.881794 5.379824 4.648053 2.781567 12 H 2.160051 5.557360 4.309264 4.987261 4.632035 13 H 1.088841 5.921001 2.484464 4.308051 5.355640 14 H 4.525929 3.873000 5.960880 4.957110 2.811132 15 O 4.550190 3.687673 5.860935 4.854771 2.706979 16 O 6.327108 2.939619 6.921381 5.071888 2.642728 17 S 4.919091 2.449013 5.606777 4.043076 1.849439 18 H 4.089322 4.975569 5.934341 5.566370 3.879417 19 H 4.860220 1.748743 5.415750 3.533490 1.105733 11 12 13 14 15 11 C 0.000000 12 H 2.779463 0.000000 13 H 4.693264 2.484941 0.000000 14 H 1.105905 3.551304 5.437012 0.000000 15 O 1.435058 3.773033 5.451140 2.083409 0.000000 16 O 3.696721 6.162291 7.350322 3.726545 2.622882 17 S 2.720927 4.860535 5.922831 3.093537 1.703255 18 H 1.108198 2.489216 4.782056 1.802834 1.996458 19 H 2.803123 4.939128 5.937221 2.393308 2.975054 16 17 18 19 16 O 0.000000 17 S 1.457260 0.000000 18 H 4.517574 3.587096 0.000000 19 H 2.849450 2.473855 3.888380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297837 0.7325316 0.6034076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0498115824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000480 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738709994002E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347741 0.000170512 0.001423355 2 6 -0.000759771 -0.000150082 -0.000416851 3 6 -0.000122500 -0.000495800 -0.001432827 4 6 0.000352904 -0.000380594 -0.001507414 5 6 0.000057464 -0.000104855 -0.000384157 6 6 -0.000947059 0.000275934 0.001509927 7 1 -0.000048292 -0.000083737 -0.000162820 8 1 -0.000154432 0.000052183 0.000247765 9 1 -0.000079107 -0.000016068 -0.000056404 10 6 -0.000296922 -0.001013962 -0.001193146 11 6 0.000187132 -0.000240392 -0.000949532 12 1 0.000036439 -0.000006754 -0.000051737 13 1 -0.000091104 0.000044431 0.000268893 14 1 -0.000089326 0.000007042 -0.000061892 15 8 0.001841536 0.000095003 0.000805429 16 8 0.000372751 0.002801398 0.001948514 17 16 0.001147658 -0.000760470 0.000197657 18 1 0.000017170 -0.000033941 -0.000113903 19 1 -0.000076802 -0.000159849 -0.000070857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801398 RMS 0.000777980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007312557 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 6.45132 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834618 -1.112300 -0.349726 2 6 0 -1.607075 -1.556834 0.147226 3 6 0 -0.618153 -0.624136 0.484326 4 6 0 -0.876573 0.757908 0.355711 5 6 0 -2.121992 1.193759 -0.104784 6 6 0 -3.092751 0.257071 -0.473882 7 1 0 0.917359 -2.124944 0.860971 8 1 0 -3.593193 -1.836612 -0.644840 9 1 0 -1.414407 -2.622395 0.254139 10 6 0 0.758379 -1.033984 0.841894 11 6 0 0.275059 1.697686 0.585158 12 1 0 -2.328497 2.258887 -0.201839 13 1 0 -4.050784 0.595485 -0.865336 14 1 0 0.649944 1.672876 1.625540 15 8 0 1.337393 1.348720 -0.312850 16 8 0 3.186317 -0.473125 -0.044948 17 16 0 1.808471 -0.280200 -0.478936 18 1 0 0.055310 2.747441 0.305546 19 1 0 1.068077 -0.687311 1.845388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396937 0.000000 3 C 2.417987 1.400546 0.000000 4 C 2.798082 2.436212 1.411867 0.000000 5 C 2.426055 2.809700 2.431733 1.397530 0.000000 6 C 1.399008 2.425543 2.796126 2.418782 1.398567 7 H 4.070450 2.684203 2.179928 3.432829 4.602622 8 H 1.089567 2.156457 3.405286 3.887501 3.411634 9 H 2.159176 1.088104 2.163341 3.424329 3.897760 10 C 3.786254 2.520180 1.480092 2.473928 3.762390 11 C 4.294196 3.784985 2.489749 1.504022 2.544762 12 H 3.412173 3.898977 3.421683 2.161454 1.089293 13 H 2.159037 3.410201 3.884844 3.404842 2.157918 14 H 4.878632 4.208393 2.861241 2.186295 3.302606 15 O 4.843930 4.162187 2.889950 2.386981 3.469099 16 O 6.062433 4.918125 3.844077 4.264158 5.564191 17 S 4.718831 3.699706 2.633377 2.997293 4.214390 18 H 4.866072 4.616857 3.442825 2.197535 2.706093 19 H 4.497796 3.285767 2.167915 2.844198 4.185468 6 7 8 9 10 6 C 0.000000 7 H 4.851474 0.000000 8 H 2.159440 4.763998 0.000000 9 H 3.411477 2.460250 2.484497 0.000000 10 C 4.269577 1.102647 4.668058 2.754905 0.000000 11 C 3.813014 3.886016 5.382149 4.650480 2.785953 12 H 2.159943 5.557258 4.309155 4.987022 4.632622 13 H 1.088847 5.921428 2.484574 4.307953 5.357038 14 H 4.518831 3.883234 5.956118 4.958995 2.820097 15 O 4.565501 3.690613 5.879391 4.864528 2.710345 16 O 6.335918 2.949130 6.941233 5.086794 2.644982 17 S 4.930584 2.447961 5.623870 4.050953 1.848100 18 H 4.088977 4.979132 5.935347 5.567570 3.883446 19 H 4.856270 1.748880 5.408287 3.526946 1.105937 11 12 13 14 15 11 C 0.000000 12 H 2.777196 0.000000 13 H 4.693793 2.484634 0.000000 14 H 1.106141 3.543139 5.427898 0.000000 15 O 1.434137 3.778820 5.468551 2.082070 0.000000 16 O 3.685766 6.156433 7.361426 3.718740 2.609484 17 S 2.719500 4.861918 5.936918 3.096047 1.703784 18 H 1.108358 2.485691 4.781410 1.802960 1.995638 19 H 2.811630 4.940439 5.932649 2.407000 2.979252 16 17 18 19 16 O 0.000000 17 S 1.457403 0.000000 18 H 4.505340 3.585470 0.000000 19 H 2.847136 2.473136 3.897990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396038 0.7306110 0.6014892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9875632493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000511 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742840580279E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238865 0.000180670 0.001310390 2 6 -0.000749775 -0.000099310 -0.000318287 3 6 -0.000144021 -0.000435456 -0.001291066 4 6 0.000202362 -0.000339641 -0.001271419 5 6 -0.000045409 -0.000085983 -0.000295284 6 6 -0.000884079 0.000277227 0.001325313 7 1 -0.000039813 -0.000066929 -0.000166227 8 1 -0.000134640 0.000052340 0.000227233 9 1 -0.000078602 -0.000011185 -0.000043594 10 6 -0.000239844 -0.000858946 -0.001202028 11 6 0.000086076 -0.000256472 -0.000815277 12 1 0.000024561 -0.000005916 -0.000040300 13 1 -0.000078616 0.000041837 0.000231759 14 1 -0.000074746 -0.000003355 -0.000056252 15 8 0.001317294 -0.000002297 0.000499941 16 8 0.000491940 0.002160363 0.001872247 17 16 0.001643866 -0.000368078 0.000203736 18 1 0.000010413 -0.000031341 -0.000093391 19 1 -0.000068101 -0.000147525 -0.000077496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160363 RMS 0.000685767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008093008 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26874 NET REACTION COORDINATE UP TO THIS POINT = 6.72006 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845129 -1.110624 -0.338877 2 6 0 -1.613186 -1.557799 0.144889 3 6 0 -0.619209 -0.627473 0.473668 4 6 0 -0.875070 0.755081 0.345588 5 6 0 -2.122497 1.193480 -0.106857 6 6 0 -3.100378 0.259201 -0.463065 7 1 0 0.913516 -2.132352 0.843732 8 1 0 -3.609288 -1.833249 -0.623526 9 1 0 -1.422138 -2.623820 0.250221 10 6 0 0.756391 -1.040932 0.831317 11 6 0 0.275374 1.695455 0.578549 12 1 0 -2.326334 2.259023 -0.205314 13 1 0 -4.061731 0.599931 -0.844223 14 1 0 0.643291 1.672268 1.621660 15 8 0 1.344758 1.348483 -0.310603 16 8 0 3.190163 -0.460801 -0.032657 17 16 0 1.814148 -0.280867 -0.478387 18 1 0 0.055828 2.744780 0.296636 19 1 0 1.061987 -0.701648 1.838821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397024 0.000000 3 C 2.418343 1.400569 0.000000 4 C 2.798299 2.436085 1.411852 0.000000 5 C 2.425886 2.809326 2.431615 1.397488 0.000000 6 C 1.398927 2.425456 2.796401 2.419052 1.398575 7 H 4.070615 2.683788 2.179646 3.432850 4.602408 8 H 1.089565 2.156561 3.405628 3.887747 3.411537 9 H 2.159097 1.088115 2.163336 3.424229 3.897407 10 C 3.787500 2.520563 1.480249 2.474523 3.763079 11 C 4.295729 3.786606 2.491440 1.504027 2.543923 12 H 3.411966 3.898635 3.421572 2.161366 1.089324 13 H 2.159049 3.410207 3.885140 3.405074 2.157925 14 H 4.874142 4.207835 2.863669 2.185180 3.296452 15 O 4.858308 4.171736 2.894245 2.389634 3.476693 16 O 6.077894 4.930223 3.846487 4.259996 5.564756 17 S 4.734641 3.710209 2.635863 2.997336 4.220061 18 H 4.866576 4.617447 3.443705 2.197241 2.704522 19 H 4.491679 3.280084 2.166925 2.846752 4.185464 6 7 8 9 10 6 C 0.000000 7 H 4.851659 0.000000 8 H 2.159418 4.764249 0.000000 9 H 3.411316 2.459487 2.484363 0.000000 10 C 4.270883 1.102742 4.669421 2.754850 0.000000 11 C 3.813593 3.889686 5.383989 4.652470 2.789818 12 H 2.159831 5.557095 4.309010 4.986706 4.633304 13 H 1.088842 5.921795 2.484708 4.307880 5.358561 14 H 4.511973 3.892727 5.950961 4.960162 2.828230 15 O 4.579194 3.692516 5.896093 4.873338 2.712833 16 O 6.346225 2.957239 6.961701 5.102156 2.646932 17 S 4.944136 2.446862 5.643103 4.061261 1.847126 18 H 4.088629 4.982104 5.936170 5.568518 3.886938 19 H 4.852545 1.749045 5.400415 3.519839 1.106148 11 12 13 14 15 11 C 0.000000 12 H 2.775056 0.000000 13 H 4.694138 2.484431 0.000000 14 H 1.106336 3.535645 5.419199 0.000000 15 O 1.433375 3.783792 5.484087 2.080993 0.000000 16 O 3.676821 6.152966 7.373857 3.711240 2.599286 17 S 2.718601 4.865101 5.952781 3.097715 1.703896 18 H 1.108493 2.482460 4.780819 1.803076 1.994924 19 H 2.820133 4.942144 5.928349 2.420319 2.983793 16 17 18 19 16 O 0.000000 17 S 1.457556 0.000000 18 H 4.495358 3.584256 0.000000 19 H 2.844217 2.472297 3.907500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497693 0.7283381 0.5993562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9109544465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000524 -0.000203 -0.000036 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746497544836E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115915 0.000176979 0.001196526 2 6 -0.000707272 -0.000061559 -0.000249923 3 6 -0.000150507 -0.000376000 -0.001168171 4 6 0.000099638 -0.000295009 -0.001073983 5 6 -0.000115772 -0.000069158 -0.000202071 6 6 -0.000812562 0.000264043 0.001179174 7 1 -0.000033583 -0.000052562 -0.000168415 8 1 -0.000115751 0.000050402 0.000206266 9 1 -0.000074032 -0.000007431 -0.000034610 10 6 -0.000192972 -0.000740141 -0.001198961 11 6 0.000023842 -0.000252731 -0.000711129 12 1 0.000014497 -0.000004737 -0.000027739 13 1 -0.000068657 0.000038229 0.000201718 14 1 -0.000060085 -0.000010067 -0.000050665 15 8 0.000923503 -0.000054865 0.000231479 16 8 0.000524175 0.001650531 0.001843542 17 16 0.001915427 -0.000089464 0.000187342 18 1 0.000005673 -0.000027541 -0.000077054 19 1 -0.000059647 -0.000138917 -0.000083326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915427 RMS 0.000621729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008685120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.98888 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855581 -1.108831 -0.327954 2 6 0 -1.619464 -1.558573 0.142814 3 6 0 -0.620378 -0.630616 0.462975 4 6 0 -0.874191 0.752379 0.336112 5 6 0 -2.123627 1.193299 -0.108285 6 6 0 -3.108116 0.261427 -0.452313 7 1 0 0.909902 -2.139463 0.824556 8 1 0 -3.625041 -1.829815 -0.602276 9 1 0 -1.430047 -2.625039 0.246674 10 6 0 0.754574 -1.047613 0.819703 11 6 0 0.275323 1.693086 0.572083 12 1 0 -2.324988 2.259243 -0.207747 13 1 0 -4.072489 0.604371 -0.823697 14 1 0 0.637438 1.670960 1.617413 15 8 0 1.350434 1.347937 -0.309862 16 8 0 3.194378 -0.450348 -0.019162 17 16 0 1.821134 -0.280781 -0.477871 18 1 0 0.056021 2.742126 0.288489 19 1 0 1.056229 -0.716542 1.831355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397095 0.000000 3 C 2.418758 1.400636 0.000000 4 C 2.798392 2.435837 1.411804 0.000000 5 C 2.425657 2.808920 2.431617 1.397495 0.000000 6 C 1.398873 2.425420 2.796843 2.419312 1.398556 7 H 4.070545 2.683262 2.179247 3.432829 4.602151 8 H 1.089559 2.156634 3.406000 3.887863 3.411376 9 H 2.158988 1.088124 2.163348 3.424022 3.897018 10 C 3.788678 2.520975 1.480417 2.475218 3.763893 11 C 4.296902 3.787847 2.492745 1.503993 2.543158 12 H 3.411730 3.898254 3.421527 2.161305 1.089347 13 H 2.159094 3.410250 3.885587 3.405316 2.157942 14 H 4.869587 4.206892 2.865673 2.184157 3.290847 15 O 4.870996 4.180073 2.897594 2.391846 3.483339 16 O 6.093517 4.942416 3.849327 4.257466 5.566929 17 S 4.751821 3.722327 2.639803 2.999127 4.227369 18 H 4.866960 4.617844 3.444321 2.196965 2.703176 19 H 4.485395 3.274069 2.165840 2.849562 4.185831 6 7 8 9 10 6 C 0.000000 7 H 4.851714 0.000000 8 H 2.159396 4.764183 0.000000 9 H 3.411185 2.458677 2.484169 0.000000 10 C 4.272233 1.102853 4.670641 2.754850 0.000000 11 C 3.814013 3.892925 5.385424 4.654072 2.793283 12 H 2.159716 5.556868 4.308850 4.986345 4.634076 13 H 1.088831 5.921958 2.484854 4.307817 5.360070 14 H 4.505521 3.901561 5.945685 4.960749 2.835614 15 O 4.591238 3.693633 5.910919 4.881121 2.714706 16 O 6.357332 2.963747 6.981936 5.117153 2.648219 17 S 4.959047 2.445682 5.663551 4.073167 1.846424 18 H 4.088327 4.984615 5.936861 5.569255 3.890024 19 H 4.849055 1.749217 5.392238 3.512143 1.106366 11 12 13 14 15 11 C 0.000000 12 H 2.773137 0.000000 13 H 4.694356 2.484302 0.000000 14 H 1.106495 3.528917 5.411104 0.000000 15 O 1.432766 3.788092 5.497728 2.080167 0.000000 16 O 3.669436 6.151492 7.386952 3.703548 2.591999 17 S 2.718103 4.869807 5.969747 3.098491 1.703674 18 H 1.108605 2.479643 4.780329 1.803187 1.994315 19 H 2.828761 4.944276 5.924345 2.433377 2.988886 16 17 18 19 16 O 0.000000 17 S 1.457726 0.000000 18 H 4.487296 3.583420 0.000000 19 H 2.840238 2.471334 3.917044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599630 0.7258734 0.5971163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8261304146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749797926789E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000991181 0.000166639 0.001083420 2 6 -0.000647353 -0.000035325 -0.000208914 3 6 -0.000147443 -0.000322209 -0.001059002 4 6 0.000034314 -0.000252753 -0.000909942 5 6 -0.000157910 -0.000054286 -0.000112656 6 6 -0.000739316 0.000244997 0.001066809 7 1 -0.000029063 -0.000040402 -0.000167957 8 1 -0.000099020 0.000046944 0.000185144 9 1 -0.000067316 -0.000004762 -0.000029486 10 6 -0.000155840 -0.000648693 -0.001179549 11 6 -0.000007749 -0.000238809 -0.000633373 12 1 0.000006836 -0.000003389 -0.000015603 13 1 -0.000060455 0.000034393 0.000178500 14 1 -0.000046183 -0.000013951 -0.000045956 15 8 0.000637749 -0.000085015 0.000005117 16 8 0.000493874 0.001271101 0.001834830 17 16 0.002025145 0.000091025 0.000160762 18 1 0.000002747 -0.000023662 -0.000064596 19 1 -0.000051837 -0.000131843 -0.000087548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025145 RMS 0.000574301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009173030 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 7.25779 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865712 -1.106990 -0.317200 2 6 0 -1.625663 -1.559188 0.140850 3 6 0 -0.621592 -0.633529 0.452377 4 6 0 -0.873758 0.749857 0.327341 5 6 0 -2.125233 1.193213 -0.108961 6 6 0 -3.115781 0.263685 -0.441599 7 1 0 0.906487 -2.146277 0.803863 8 1 0 -3.640109 -1.826391 -0.581571 9 1 0 -1.437789 -2.626078 0.243230 10 6 0 0.752915 -1.054047 0.807307 11 6 0 0.275096 1.690676 0.565716 12 1 0 -2.324383 2.259541 -0.208960 13 1 0 -4.082933 0.608729 -0.803652 14 1 0 0.632598 1.669143 1.612778 15 8 0 1.354662 1.347157 -0.310638 16 8 0 3.198582 -0.441468 -0.004474 17 16 0 1.828983 -0.280134 -0.477430 18 1 0 0.056025 2.739554 0.280994 19 1 0 1.050900 -0.731873 1.823155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419192 1.400733 0.000000 4 C 2.798428 2.435535 1.411729 0.000000 5 C 2.425409 2.808503 2.431671 1.397538 0.000000 6 C 1.398842 2.425399 2.797349 2.419565 1.398519 7 H 4.070182 2.682544 2.178756 3.432775 4.601823 8 H 1.089550 2.156683 3.406378 3.887914 3.411190 9 H 2.158860 1.088133 2.163371 3.423762 3.896615 10 C 3.789694 2.521303 1.480568 2.475986 3.764766 11 C 4.297808 3.788801 2.493757 1.503938 2.542487 12 H 3.411493 3.897855 3.421508 2.161267 1.089365 13 H 2.159157 3.410297 3.886090 3.405564 2.157964 14 H 4.865173 4.205763 2.867372 2.183241 3.285807 15 O 4.882053 4.187245 2.900153 2.393667 3.489132 16 O 6.108714 4.954166 3.852186 4.255974 5.570109 17 S 4.769646 3.735349 2.644758 3.002224 4.235840 18 H 4.867267 4.618106 3.444738 2.196710 2.702058 19 H 4.479027 3.267812 2.164702 2.852594 4.186508 6 7 8 9 10 6 C 0.000000 7 H 4.851570 0.000000 8 H 2.159382 4.763748 0.000000 9 H 3.411067 2.457671 2.483951 0.000000 10 C 4.273522 1.102979 4.671634 2.754750 0.000000 11 C 3.814320 3.895841 5.386544 4.655356 2.796459 12 H 2.159600 5.556579 4.308690 4.985960 4.634914 13 H 1.088817 5.921865 2.485000 4.307752 5.361478 14 H 4.499569 3.909833 5.940535 4.960957 2.842363 15 O 4.601730 3.694192 5.923897 4.887857 2.716189 16 O 6.368634 2.968751 7.001340 5.131259 2.648684 17 S 4.974707 2.444422 5.684428 4.085903 1.845917 18 H 4.088083 4.986785 5.937447 5.569822 3.892823 19 H 4.845768 1.749386 5.383888 3.503962 1.106588 11 12 13 14 15 11 C 0.000000 12 H 2.771466 0.000000 13 H 4.694486 2.484217 0.000000 14 H 1.106621 3.522930 5.403688 0.000000 15 O 1.432293 3.791854 5.509608 2.079563 0.000000 16 O 3.663049 6.151456 7.400140 3.695194 2.587075 17 S 2.717868 4.875703 5.987257 3.098385 1.703196 18 H 1.108695 2.477259 4.779942 1.803292 1.993805 19 H 2.837563 4.946775 5.920606 2.446245 2.994613 16 17 18 19 16 O 0.000000 17 S 1.457916 0.000000 18 H 4.480632 3.582890 0.000000 19 H 2.834978 2.470257 3.926683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699766 0.7233495 0.5948611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7387627991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752820124018E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872579 0.000154806 0.000973843 2 6 -0.000581388 -0.000017694 -0.000189351 3 6 -0.000138500 -0.000276027 -0.000961792 4 6 -0.000004785 -0.000215670 -0.000773646 5 6 -0.000178770 -0.000040910 -0.000031121 6 6 -0.000668347 0.000225849 0.000980164 7 1 -0.000025771 -0.000030381 -0.000164693 8 1 -0.000084760 0.000042756 0.000164596 9 1 -0.000059934 -0.000002947 -0.000027473 10 6 -0.000126825 -0.000577515 -0.001144367 11 6 -0.000018664 -0.000220874 -0.000575937 12 1 0.000001448 -0.000002055 -0.000004522 13 1 -0.000053313 0.000030824 0.000160826 14 1 -0.000033632 -0.000015822 -0.000042446 15 8 0.000431472 -0.000106463 -0.000180699 16 8 0.000427184 0.001004008 0.001825672 17 16 0.002030968 0.000193647 0.000136120 18 1 0.000001217 -0.000020261 -0.000055339 19 1 -0.000045020 -0.000125270 -0.000089832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030968 RMS 0.000535942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009652559 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.52679 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875371 -1.105132 -0.306787 2 6 0 -1.631630 -1.559674 0.138848 3 6 0 -0.622801 -0.636216 0.441954 4 6 0 -0.873623 0.747529 0.319277 5 6 0 -2.127171 1.193224 -0.108838 6 6 0 -3.123255 0.265954 -0.430879 7 1 0 0.903232 -2.152817 0.782088 8 1 0 -3.654315 -1.823006 -0.561737 9 1 0 -1.445156 -2.626971 0.239619 10 6 0 0.751397 -1.060271 0.794381 11 6 0 0.274841 1.688280 0.559390 12 1 0 -2.324391 2.259921 -0.208870 13 1 0 -4.093001 0.612997 -0.783929 14 1 0 0.628877 1.666988 1.607739 15 8 0 1.357678 1.346161 -0.312877 16 8 0 3.202519 -0.433758 0.011310 17 16 0 1.837344 -0.279126 -0.477062 18 1 0 0.055956 2.737090 0.273996 19 1 0 1.046011 -0.747518 1.814394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 2.419621 1.400851 0.000000 4 C 2.798447 2.435224 1.411634 0.000000 5 C 2.425166 2.808088 2.431739 1.397609 0.000000 6 C 1.398829 2.425376 2.797859 2.419812 1.398472 7 H 4.069538 2.681624 2.178198 3.432698 4.601422 8 H 1.089539 2.156714 3.406750 3.887941 3.411002 9 H 2.158719 1.088141 2.163403 3.423484 3.896211 10 C 3.790519 2.521497 1.480692 2.476803 3.765660 11 C 4.298517 3.789550 2.494561 1.503874 2.541903 12 H 3.411269 3.897452 3.421489 2.161249 1.089378 13 H 2.159225 3.410331 3.886594 3.405812 2.157985 14 H 4.861051 4.204627 2.868885 2.182440 3.281294 15 O 4.891583 4.193316 2.902049 2.395138 3.494166 16 O 6.123126 4.965174 3.854804 4.255023 5.573787 17 S 4.787585 3.748724 2.650362 3.006247 4.245090 18 H 4.867511 4.618267 3.445013 2.196479 2.701134 19 H 4.472643 3.261413 2.163542 2.855789 4.187408 6 7 8 9 10 6 C 0.000000 7 H 4.851221 0.000000 8 H 2.159376 4.762970 0.000000 9 H 3.410953 2.456424 2.483731 0.000000 10 C 4.274700 1.103115 4.672379 2.754479 0.000000 11 C 3.814538 3.898525 5.387423 4.656397 2.799438 12 H 2.159486 5.556240 4.308539 4.985570 4.635801 13 H 1.088802 5.921527 2.485141 4.307682 5.362749 14 H 4.494146 3.917638 5.935691 4.960993 2.848597 15 O 4.610806 3.694363 5.935118 4.893558 2.717445 16 O 6.379698 2.972538 7.019585 5.144238 2.648342 17 S 4.990670 2.443101 5.705178 4.098879 1.845545 18 H 4.087878 4.988710 5.937932 5.570248 3.895431 19 H 4.842639 1.749545 5.375476 3.495450 1.106815 11 12 13 14 15 11 C 0.000000 12 H 2.770019 0.000000 13 H 4.694549 2.484157 0.000000 14 H 1.106720 3.517588 5.396953 0.000000 15 O 1.431932 3.795182 5.519903 2.079145 0.000000 16 O 3.657148 6.152326 7.413010 3.685831 2.583921 17 S 2.717781 4.882492 6.004919 3.097442 1.702526 18 H 1.108767 2.475257 4.779626 1.803393 1.993385 19 H 2.846550 4.949534 5.917071 2.458973 3.000984 16 17 18 19 16 O 0.000000 17 S 1.458122 0.000000 18 H 4.474834 3.582596 0.000000 19 H 2.828441 2.469082 3.936435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796999 0.7208578 0.5926552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6531133237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755615077370E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764176 0.000144146 0.000869987 2 6 -0.000516597 -0.000005845 -0.000184726 3 6 -0.000126468 -0.000237370 -0.000875278 4 6 -0.000026901 -0.000184382 -0.000659580 5 6 -0.000185171 -0.000028729 0.000040945 6 6 -0.000601892 0.000209269 0.000911505 7 1 -0.000023330 -0.000022319 -0.000159134 8 1 -0.000072784 0.000038465 0.000145219 9 1 -0.000052796 -0.000001694 -0.000027620 10 6 -0.000104179 -0.000521109 -0.001096714 11 6 -0.000017280 -0.000202541 -0.000532797 12 1 -0.000002088 -0.000000853 0.000005304 13 1 -0.000046844 0.000027726 0.000147210 14 1 -0.000022668 -0.000016379 -0.000040051 15 8 0.000280412 -0.000126088 -0.000330786 16 8 0.000345059 0.000824701 0.001805422 17 16 0.001976370 0.000239331 0.000119928 18 1 0.000000655 -0.000017496 -0.000048523 19 1 -0.000039324 -0.000118833 -0.000090313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976370 RMS 0.000502741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010184389 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.79583 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884488 -1.103262 -0.296828 2 6 0 -1.637283 -1.560053 0.136684 3 6 0 -0.623972 -0.638701 0.431747 4 6 0 -0.873673 0.745384 0.311899 5 6 0 -2.129325 1.193336 -0.107903 6 6 0 -3.130471 0.268240 -0.420112 7 1 0 0.900096 -2.159112 0.759613 8 1 0 -3.667594 -1.819658 -0.542979 9 1 0 -1.452048 -2.627746 0.235620 10 6 0 0.749997 -1.066324 0.781139 11 6 0 0.274660 1.685923 0.553056 12 1 0 -2.324876 2.260395 -0.207453 13 1 0 -4.102666 0.617199 -0.764386 14 1 0 0.626307 1.664629 1.602288 15 8 0 1.359679 1.344931 -0.316493 16 8 0 3.206039 -0.426817 0.028047 17 16 0 1.845973 -0.277930 -0.476743 18 1 0 0.055903 2.734732 0.267343 19 1 0 1.041524 -0.763368 1.805236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397179 0.000000 3 C 2.420035 1.400983 0.000000 4 C 2.798466 2.434921 1.411526 0.000000 5 C 2.424938 2.807682 2.431804 1.397697 0.000000 6 C 1.398830 2.425343 2.798347 2.420050 1.398417 7 H 4.068656 2.680524 2.177597 3.432609 4.600965 8 H 1.089527 2.156733 3.407108 3.887962 3.410820 9 H 2.158573 1.088149 2.163441 3.423206 3.895815 10 C 3.791155 2.521546 1.480786 2.477656 3.766557 11 C 4.299077 3.790152 2.495221 1.503808 2.541388 12 H 3.411061 3.897055 3.421463 2.161244 1.089388 13 H 2.159295 3.410347 3.887073 3.406056 2.158003 14 H 4.857318 4.203619 2.870312 2.181755 3.277252 15 O 4.899693 4.198343 2.903365 2.396288 3.498520 16 O 6.136582 4.975318 3.857052 4.254254 5.577588 17 S 4.805289 3.762075 2.656339 3.010915 4.254840 18 H 4.867688 4.618347 3.445186 2.196270 2.700358 19 H 4.466292 3.254963 2.162380 2.859085 4.188445 6 7 8 9 10 6 C 0.000000 7 H 4.850697 0.000000 8 H 2.159379 4.761908 0.000000 9 H 3.410839 2.454948 2.483518 0.000000 10 C 4.275757 1.103258 4.672891 2.754021 0.000000 11 C 3.814682 3.901041 5.388112 4.657254 2.802290 12 H 2.159372 5.555871 4.308399 4.985184 4.636725 13 H 1.088788 5.920989 2.485274 4.307605 5.363882 14 H 4.489252 3.925054 5.931274 4.961030 2.854415 15 O 4.618599 3.694257 5.944695 4.898244 2.718577 16 O 6.390251 2.975467 7.036540 5.156059 2.647312 17 S 5.006647 2.441742 5.725446 4.111695 1.845263 18 H 4.087684 4.990461 5.938309 5.570556 3.897920 19 H 4.839621 1.749695 5.367090 3.486761 1.107044 11 12 13 14 15 11 C 0.000000 12 H 2.768751 0.000000 13 H 4.694551 2.484110 0.000000 14 H 1.106796 3.512774 5.390866 0.000000 15 O 1.431662 3.798146 5.528781 2.078885 0.000000 16 O 3.651340 6.153665 7.425300 3.675241 2.582023 17 S 2.717762 4.889949 6.022483 3.095722 1.701717 18 H 1.108823 2.473567 4.779341 1.803486 1.993049 19 H 2.855706 4.952445 5.913680 2.471590 3.007969 16 17 18 19 16 O 0.000000 17 S 1.458341 0.000000 18 H 4.469453 3.582478 0.000000 19 H 2.820779 2.467837 3.946298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890874 0.7184528 0.5905391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5719429453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758217075416E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667479 0.000135545 0.000773253 2 6 -0.000456797 0.000002324 -0.000189297 3 6 -0.000113282 -0.000205254 -0.000798197 4 6 -0.000038561 -0.000158468 -0.000563195 5 6 -0.000182423 -0.000017622 0.000103295 6 6 -0.000540949 0.000195807 0.000854884 7 1 -0.000021461 -0.000015927 -0.000151992 8 1 -0.000062763 0.000034432 0.000127343 9 1 -0.000046346 -0.000000764 -0.000029070 10 6 -0.000086369 -0.000475397 -0.001040739 11 6 -0.000009341 -0.000185627 -0.000499206 12 1 -0.000004223 0.000000145 0.000013847 13 1 -0.000040912 0.000025108 0.000136400 14 1 -0.000013293 -0.000016146 -0.000038517 15 8 0.000167285 -0.000146397 -0.000450525 16 8 0.000260905 0.000709392 0.001771021 17 16 0.001889987 0.000246639 0.000113504 18 1 0.000000717 -0.000015332 -0.000043462 19 1 -0.000034694 -0.000112458 -0.000089350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889987 RMS 0.000472947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010783905 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.06491 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893041 -1.101372 -0.287394 2 6 0 -1.642588 -1.560342 0.134267 3 6 0 -0.625084 -0.641010 0.421777 4 6 0 -0.873831 0.743405 0.305177 5 6 0 -2.131606 1.193551 -0.106168 6 6 0 -3.137395 0.270558 -0.409275 7 1 0 0.897044 -2.165188 0.736746 8 1 0 -3.679946 -1.816333 -0.525411 9 1 0 -1.458437 -2.628425 0.231071 10 6 0 0.748695 -1.072243 0.767754 11 6 0 0.274616 1.683611 0.546678 12 1 0 -2.325721 2.260973 -0.204726 13 1 0 -4.111919 0.621374 -0.744923 14 1 0 0.624873 1.662160 1.596431 15 8 0 1.360816 1.343435 -0.321389 16 8 0 3.209069 -0.420305 0.045573 17 16 0 1.854706 -0.276683 -0.476437 18 1 0 0.055928 2.732465 0.260912 19 1 0 1.037380 -0.779333 1.795821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420430 1.401123 0.000000 4 C 2.798491 2.434635 1.411409 0.000000 5 C 2.424726 2.807289 2.431861 1.397797 0.000000 6 C 1.398840 2.425300 2.798804 2.420278 1.398356 7 H 4.067593 2.679282 2.176970 3.432516 4.600474 8 H 1.089514 2.156742 3.407452 3.887983 3.410648 9 H 2.158422 1.088156 2.163484 3.422936 3.895431 10 C 3.791626 2.521464 1.480855 2.478537 3.767453 11 C 4.299518 3.790644 2.495781 1.503742 2.540920 12 H 3.410872 3.896669 3.421428 2.161249 1.089396 13 H 2.159363 3.410345 3.887521 3.406291 2.158016 14 H 4.854031 4.202834 2.871723 2.181183 3.273624 15 O 4.906479 4.202378 2.904155 2.397137 3.502256 16 O 6.149021 4.984588 3.858882 4.253432 5.581251 17 S 4.822546 3.775156 2.662496 3.016026 4.264901 18 H 4.867788 4.618353 3.445285 2.196081 2.699687 19 H 4.460011 3.248532 2.161231 2.862426 4.189548 6 7 8 9 10 6 C 0.000000 7 H 4.850043 0.000000 8 H 2.159389 4.760628 0.000000 9 H 3.410724 2.453281 2.483316 0.000000 10 C 4.276705 1.103403 4.673201 2.753392 0.000000 11 C 3.814759 3.903434 5.388649 4.657975 2.805059 12 H 2.159261 5.555491 4.308269 4.984808 4.637680 13 H 1.088774 5.920303 2.485398 4.307519 5.364895 14 H 4.484871 3.932140 5.927359 4.961200 2.859894 15 O 4.625223 3.693938 5.952734 4.901946 2.719637 16 O 6.400139 2.977885 7.052194 5.166799 2.645753 17 S 5.022455 2.440366 5.745023 4.124097 1.845044 18 H 4.087475 4.992084 5.938571 5.570757 3.900336 19 H 4.836679 1.749837 5.358792 3.478029 1.107274 11 12 13 14 15 11 C 0.000000 12 H 2.767617 0.000000 13 H 4.694494 2.484070 0.000000 14 H 1.106852 3.508382 5.385385 0.000000 15 O 1.431464 3.800794 5.536387 2.078757 0.000000 16 O 3.645351 6.155144 7.436857 3.663316 2.580984 17 S 2.717757 4.897907 6.039802 3.093281 1.700809 18 H 1.108866 2.472119 4.779054 1.803570 1.992790 19 H 2.865006 4.955411 5.910384 2.484111 3.015516 16 17 18 19 16 O 0.000000 17 S 1.458568 0.000000 18 H 4.464149 3.582494 0.000000 19 H 2.812206 2.466544 3.956251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981273 0.7161634 0.5885357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4968368634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760650973151E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582521 0.000129035 0.000684358 2 6 -0.000403428 0.000008149 -0.000198568 3 6 -0.000100202 -0.000178568 -0.000729365 4 6 -0.000043901 -0.000137077 -0.000481080 5 6 -0.000174104 -0.000007636 0.000156254 6 6 -0.000485780 0.000184897 0.000806219 7 1 -0.000019975 -0.000010899 -0.000143947 8 1 -0.000054393 0.000030804 0.000111112 9 1 -0.000040744 0.000000018 -0.000031134 10 6 -0.000072133 -0.000437469 -0.000980383 11 6 0.000001577 -0.000170799 -0.000471878 12 1 -0.000005347 0.000000917 0.000021162 13 1 -0.000035462 0.000022888 0.000127476 14 1 -0.000005396 -0.000015485 -0.000037605 15 8 0.000080897 -0.000167529 -0.000544512 16 8 0.000181700 0.000638329 0.001723743 17 16 0.001789027 0.000230299 0.000115120 18 1 0.000001147 -0.000013672 -0.000039635 19 1 -0.000030961 -0.000106203 -0.000087337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789027 RMS 0.000445816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011432698 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.33400 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901036 -1.099453 -0.278526 2 6 0 -1.647540 -1.560549 0.131544 3 6 0 -0.626128 -0.643168 0.412057 4 6 0 -0.874042 0.741571 0.299076 5 6 0 -2.133948 1.193871 -0.103661 6 6 0 -3.144007 0.272921 -0.398362 7 1 0 0.894047 -2.171070 0.713726 8 1 0 -3.691405 -1.813015 -0.509091 9 1 0 -1.464334 -2.629024 0.225878 10 6 0 0.747477 -1.078054 0.754360 11 6 0 0.274747 1.681343 0.540238 12 1 0 -2.326823 2.261660 -0.200728 13 1 0 -4.120759 0.625551 -0.725482 14 1 0 0.624530 1.659649 1.590183 15 8 0 1.361208 1.341644 -0.327460 16 8 0 3.211581 -0.413955 0.063730 17 16 0 1.863436 -0.275482 -0.476111 18 1 0 0.056074 2.730271 0.254610 19 1 0 1.033521 -0.795344 1.786262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420807 1.401270 0.000000 4 C 2.798518 2.434363 1.411287 0.000000 5 C 2.424529 2.806911 2.431913 1.397903 0.000000 6 C 1.398859 2.425248 2.799234 2.420494 1.398291 7 H 4.066397 2.677935 2.176332 3.432427 4.599968 8 H 1.089501 2.156742 3.407782 3.888004 3.410485 9 H 2.158268 1.088164 2.163532 3.422676 3.895062 10 C 3.791960 2.521271 1.480908 2.479445 3.768349 11 C 4.299860 3.791053 2.496269 1.503677 2.540481 12 H 3.410698 3.896295 3.421388 2.161260 1.089402 13 H 2.159429 3.410329 3.887942 3.406516 2.158024 14 H 4.851220 4.202333 2.873168 2.180721 3.270360 15 O 4.912034 4.205470 2.904457 2.397703 3.505430 16 O 6.160449 4.993028 3.860295 4.252404 5.584604 17 S 4.839232 3.787822 2.668701 3.021440 4.275137 18 H 4.867805 4.618288 3.445328 2.195910 2.699088 19 H 4.453827 3.242178 2.160100 2.865769 4.190662 6 7 8 9 10 6 C 0.000000 7 H 4.849300 0.000000 8 H 2.159405 4.759186 0.000000 9 H 3.410609 2.451465 2.483122 0.000000 10 C 4.277563 1.103548 4.673345 2.752619 0.000000 11 C 3.814774 3.905729 5.389061 4.658592 2.807773 12 H 2.159151 5.555118 4.308149 4.984443 4.638664 13 H 1.088761 5.919518 2.485513 4.307428 5.365811 14 H 4.480982 3.938937 5.923988 4.961592 2.865088 15 O 4.630784 3.693436 5.959342 4.904699 2.720650 16 O 6.409276 2.980085 7.066590 5.176582 2.643823 17 S 5.037983 2.438992 5.763796 4.135940 1.844870 18 H 4.087231 4.993609 5.938710 5.570862 3.902708 19 H 4.833789 1.749974 5.350629 3.469360 1.107506 11 12 13 14 15 11 C 0.000000 12 H 2.766580 0.000000 13 H 4.694381 2.484034 0.000000 14 H 1.106890 3.504321 5.380468 0.000000 15 O 1.431325 3.803165 5.542849 2.078743 0.000000 16 O 3.639001 6.156523 7.447592 3.650030 2.580511 17 S 2.717731 4.906241 6.056784 3.090176 1.699832 18 H 1.108897 2.470855 4.778740 1.803643 1.992603 19 H 2.874420 4.958358 5.907149 2.496539 3.023560 16 17 18 19 16 O 0.000000 17 S 1.458800 0.000000 18 H 4.458679 3.582606 0.000000 19 H 2.802948 2.465228 3.966273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068221 0.7140024 0.5866563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4285860550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762936159522E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508558 0.000124147 0.000603714 2 6 -0.000356754 0.000012432 -0.000209378 3 6 -0.000087850 -0.000156243 -0.000667763 4 6 -0.000045367 -0.000119450 -0.000410817 5 6 -0.000162592 0.000001119 0.000200323 6 6 -0.000436100 0.000175774 0.000762913 7 1 -0.000018737 -0.000006945 -0.000135542 8 1 -0.000047390 0.000027623 0.000096560 9 1 -0.000035981 0.000000740 -0.000033337 10 6 -0.000060556 -0.000405330 -0.000918838 11 6 0.000013420 -0.000158089 -0.000448702 12 1 -0.000005749 0.000001441 0.000027300 13 1 -0.000030493 0.000020965 0.000119821 14 1 0.000001150 -0.000014609 -0.000037123 15 8 0.000014183 -0.000188599 -0.000616436 16 8 0.000110163 0.000596290 0.001666460 17 16 0.001683377 0.000201285 0.000122149 18 1 0.000001778 -0.000012412 -0.000036669 19 1 -0.000027943 -0.000100141 -0.000084636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683377 RMS 0.000420988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012112016 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 8.60311 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908497 -1.097500 -0.270238 2 6 0 -1.652151 -1.560685 0.128489 3 6 0 -0.627098 -0.645200 0.402591 4 6 0 -0.874271 0.739863 0.293560 5 6 0 -2.136298 1.194294 -0.100424 6 6 0 -3.150302 0.275337 -0.387378 7 1 0 0.891088 -2.176776 0.690724 8 1 0 -3.702023 -1.809691 -0.494030 9 1 0 -1.469772 -2.629553 0.220001 10 6 0 0.746331 -1.083778 0.741051 11 6 0 0.275070 1.679112 0.533724 12 1 0 -2.328100 2.262458 -0.195524 13 1 0 -4.129187 0.629753 -0.706042 14 1 0 0.625215 1.657143 1.583567 15 8 0 1.360955 1.339537 -0.334593 16 8 0 3.213568 -0.407578 0.082370 17 16 0 1.872091 -0.274392 -0.475739 18 1 0 0.056367 2.728130 0.248370 19 1 0 1.029897 -0.811345 1.776642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421168 1.401420 0.000000 4 C 2.798544 2.434105 1.411163 0.000000 5 C 2.424344 2.806547 2.431964 1.398014 0.000000 6 C 1.398883 2.425191 2.799642 2.420698 1.398223 7 H 4.065112 2.676517 2.175692 3.432349 4.599467 8 H 1.089488 2.156736 3.408099 3.888021 3.410330 9 H 2.158113 1.088171 2.163584 3.422426 3.894706 10 C 3.792184 2.520989 1.480950 2.480377 3.769250 11 C 4.300120 3.791395 2.496704 1.503614 2.540057 12 H 3.410536 3.895935 3.421348 2.161276 1.089406 13 H 2.159493 3.410303 3.888341 3.406729 2.158028 14 H 4.848894 4.202150 2.874678 2.180363 3.267417 15 O 4.916453 4.207676 2.904303 2.398003 3.508092 16 O 6.170900 5.000700 3.861310 4.251076 5.587528 17 S 4.855282 3.799990 2.674866 3.027052 4.285451 18 H 4.867732 4.618153 3.445325 2.195754 2.698535 19 H 4.447758 3.235939 2.158994 2.869084 4.191749 6 7 8 9 10 6 C 0.000000 7 H 4.848504 0.000000 8 H 2.159425 4.757632 0.000000 9 H 3.410495 2.449540 2.482933 0.000000 10 C 4.278352 1.103690 4.673353 2.751731 0.000000 11 C 3.814733 3.907941 5.389370 4.659130 2.810451 12 H 2.159044 5.554764 4.308036 4.984090 4.639676 13 H 1.088748 5.918676 2.485620 4.307333 5.366651 14 H 4.477560 3.945478 5.921178 4.962262 2.870044 15 O 4.635380 3.692764 5.964630 4.906553 2.721622 16 O 6.417622 2.982293 7.079800 5.185537 2.641659 17 S 5.053162 2.437636 5.781716 4.147155 1.844728 18 H 4.086942 4.995052 5.938727 5.570877 3.905052 19 H 4.830934 1.750111 5.342632 3.460832 1.107736 11 12 13 14 15 11 C 0.000000 12 H 2.765609 0.000000 13 H 4.694216 2.484003 0.000000 14 H 1.106912 3.500520 5.376075 0.000000 15 O 1.431234 3.805292 5.548281 2.078828 0.000000 16 O 3.632184 6.157629 7.457459 3.635413 2.580396 17 S 2.717659 4.914849 6.073373 3.086465 1.698808 18 H 1.108917 2.469732 4.778384 1.803705 1.992483 19 H 2.883919 4.961235 5.903951 2.508880 3.032030 16 17 18 19 16 O 0.000000 17 S 1.459035 0.000000 18 H 4.452880 3.582782 0.000000 19 H 2.793207 2.463906 3.976338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151779 0.7119736 0.5849057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3674759533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765088446878E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444530 0.000120367 0.000531426 2 6 -0.000316362 0.000015647 -0.000219629 3 6 -0.000076546 -0.000137464 -0.000612524 4 6 -0.000044399 -0.000104894 -0.000350699 5 6 -0.000149351 0.000008514 0.000236035 6 6 -0.000391455 0.000167693 0.000723369 7 1 -0.000017663 -0.000003823 -0.000127177 8 1 -0.000041513 0.000024878 0.000083668 9 1 -0.000031975 0.000001451 -0.000035366 10 6 -0.000050941 -0.000377613 -0.000858465 11 6 0.000025004 -0.000147218 -0.000428380 12 1 -0.000005645 0.000001719 0.000032327 13 1 -0.000025988 0.000019254 0.000113039 14 1 0.000006474 -0.000013638 -0.000036926 15 8 -0.000037283 -0.000208459 -0.000669145 16 8 0.000046711 0.000572216 0.001602169 17 16 0.001578443 0.000167168 0.000132139 18 1 0.000002490 -0.000011453 -0.000034321 19 1 -0.000025471 -0.000094345 -0.000081540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602169 RMS 0.000398194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012804694 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 8.87223 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915454 -1.095508 -0.262525 2 6 0 -1.656442 -1.560753 0.125100 3 6 0 -0.627992 -0.647123 0.393379 4 6 0 -0.874491 0.738263 0.288587 5 6 0 -2.138618 1.194811 -0.096510 6 6 0 -3.156279 0.277809 -0.376337 7 1 0 0.888155 -2.182322 0.667856 8 1 0 -3.711864 -1.806356 -0.480198 9 1 0 -1.474795 -2.630020 0.213444 10 6 0 0.745248 -1.089432 0.727891 11 6 0 0.275593 1.676914 0.527135 12 1 0 -2.329481 2.263359 -0.189198 13 1 0 -4.137208 0.633988 -0.686598 14 1 0 0.626846 1.654679 1.576611 15 8 0 1.360147 1.337106 -0.342670 16 8 0 3.215034 -0.401045 0.101366 17 16 0 1.880626 -0.273449 -0.475303 18 1 0 0.056821 2.726028 0.242138 19 1 0 1.026467 -0.827302 1.767022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421516 1.401572 0.000000 4 C 2.798565 2.433855 1.411041 0.000000 5 C 2.424169 2.806197 2.432017 1.398126 0.000000 6 C 1.398910 2.425131 2.800035 2.420888 1.398152 7 H 4.063769 2.675053 2.175058 3.432285 4.598983 8 H 1.089475 2.156725 3.408405 3.888033 3.410179 9 H 2.157955 1.088178 2.163639 3.422183 3.894363 10 C 3.792321 2.520639 1.480988 2.481332 3.770158 11 C 4.300310 3.791686 2.497099 1.503550 2.539640 12 H 3.410385 3.895587 3.421310 2.161294 1.089410 13 H 2.159554 3.410270 3.888726 3.406931 2.158028 14 H 4.847044 4.202296 2.876273 2.180100 3.264752 15 O 4.919837 4.209063 2.903726 2.398062 3.510299 16 O 6.180419 5.007671 3.861952 4.249387 5.589947 17 S 4.870671 3.811625 2.680933 3.032780 4.295765 18 H 4.867570 4.617950 3.445285 2.195612 2.698011 19 H 4.441817 3.229839 2.157914 2.872351 4.192787 6 7 8 9 10 6 C 0.000000 7 H 4.847683 0.000000 8 H 2.159446 4.756002 0.000000 9 H 3.410381 2.447541 2.482748 0.000000 10 C 4.279087 1.103828 4.673255 2.750756 0.000000 11 C 3.814643 3.910082 5.389592 4.659607 2.813103 12 H 2.158940 5.554440 4.307928 4.983750 4.640713 13 H 1.088736 5.917805 2.485719 4.307234 5.367432 14 H 4.474574 3.951796 5.918922 4.963241 2.874802 15 O 4.639110 3.691925 5.968715 4.907570 2.722551 16 O 6.425160 2.984665 7.091899 5.193784 2.639366 17 S 5.067947 2.436310 5.798773 4.157722 1.844610 18 H 4.086600 4.996424 5.938625 5.570810 3.907380 19 H 4.828107 1.750250 5.334822 3.452493 1.107966 11 12 13 14 15 11 C 0.000000 12 H 2.764681 0.000000 13 H 4.694002 2.483975 0.000000 14 H 1.106920 3.496919 5.372163 0.000000 15 O 1.431185 3.807211 5.552798 2.078996 0.000000 16 O 3.624846 6.158338 7.466434 3.619540 2.580493 17 S 2.717523 4.923642 6.089532 3.082206 1.697756 18 H 1.108929 2.468715 4.777977 1.803755 1.992427 19 H 2.893481 4.964007 5.900776 2.521147 3.040856 16 17 18 19 16 O 0.000000 17 S 1.459272 0.000000 18 H 4.446652 3.582994 0.000000 19 H 2.783151 2.462592 3.986432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232013 0.7100760 0.5832837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3134742508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767120854455E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389305 0.000117258 0.000467389 2 6 -0.000281565 0.000018070 -0.000228028 3 6 -0.000066377 -0.000121619 -0.000563005 4 6 -0.000041856 -0.000092808 -0.000299454 5 6 -0.000135297 0.000014464 0.000263974 6 6 -0.000351344 0.000160072 0.000686587 7 1 -0.000016694 -0.000001319 -0.000119111 8 1 -0.000036556 0.000022533 0.000072375 9 1 -0.000028624 0.000002166 -0.000037024 10 6 -0.000042854 -0.000353363 -0.000800750 11 6 0.000035609 -0.000137804 -0.000410094 12 1 -0.000005196 0.000001768 0.000036299 13 1 -0.000021916 0.000017685 0.000106879 14 1 0.000010694 -0.000012626 -0.000036896 15 8 -0.000076347 -0.000226076 -0.000704953 16 8 -0.000008998 0.000558367 0.001533424 17 16 0.001476844 0.000132835 0.000143103 18 1 0.000003200 -0.000010719 -0.000032435 19 1 -0.000023415 -0.000088883 -0.000078279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533424 RMS 0.000377145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013505387 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.14136 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921943 -1.093477 -0.255362 2 6 0 -1.660441 -1.560762 0.121394 3 6 0 -0.628810 -0.648954 0.384414 4 6 0 -0.874680 0.736752 0.284110 5 6 0 -2.140876 1.195412 -0.091983 6 6 0 -3.161943 0.280334 -0.365254 7 1 0 0.885243 -2.187720 0.645188 8 1 0 -3.720994 -1.803006 -0.467535 9 1 0 -1.479450 -2.630430 0.206243 10 6 0 0.744222 -1.095028 0.714919 11 6 0 0.276310 1.674746 0.520469 12 1 0 -2.330908 2.264352 -0.181850 13 1 0 -4.144828 0.638258 -0.667160 14 1 0 0.629327 1.652287 1.569345 15 8 0 1.358869 1.334355 -0.351566 16 8 0 3.215989 -0.394280 0.120609 17 16 0 1.889008 -0.272668 -0.474793 18 1 0 0.057440 2.723951 0.235872 19 1 0 1.023198 -0.843195 1.757437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421853 1.401726 0.000000 4 C 2.798581 2.433612 1.410920 0.000000 5 C 2.423999 2.805859 2.432074 1.398237 0.000000 6 C 1.398940 2.425071 2.800418 2.421066 1.398078 7 H 4.062392 2.673564 2.174434 3.432237 4.598522 8 H 1.089463 2.156710 3.408702 3.888039 3.410033 9 H 2.157797 1.088185 2.163696 3.421948 3.894033 10 C 3.792390 2.520235 1.481025 2.482309 3.771074 11 C 4.300441 3.791936 2.497466 1.503488 2.539222 12 H 3.410241 3.895251 3.421278 2.161314 1.089412 13 H 2.159614 3.410233 3.889101 3.407122 2.158025 14 H 4.845648 4.202771 2.877965 2.179925 3.262327 15 O 4.922294 4.209707 2.902767 2.397907 3.512109 16 O 6.189058 5.014005 3.862244 4.247298 5.591808 17 S 4.885400 3.822723 2.686864 3.038558 4.306016 18 H 4.867319 4.617682 3.445214 2.195481 2.697502 19 H 4.436006 3.223889 2.156862 2.875564 4.193763 6 7 8 9 10 6 C 0.000000 7 H 4.846855 0.000000 8 H 2.159469 4.754322 0.000000 9 H 3.410269 2.445494 2.482564 0.000000 10 C 4.279781 1.103960 4.673070 2.749715 0.000000 11 C 3.814508 3.912161 5.389745 4.660040 2.815741 12 H 2.158838 5.554148 4.307825 4.983421 4.641772 13 H 1.088724 5.916927 2.485811 4.307133 5.368169 14 H 4.471986 3.957931 5.917197 4.964540 2.879407 15 O 4.642078 3.690916 5.971725 4.907824 2.723432 16 O 6.431888 2.987304 7.102968 5.201427 2.637021 17 S 5.082314 2.435021 5.814990 4.167657 1.844512 18 H 4.086202 4.997731 5.938408 5.570665 3.909700 19 H 4.825303 1.750394 5.327204 3.444367 1.108193 11 12 13 14 15 11 C 0.000000 12 H 2.763779 0.000000 13 H 4.693744 2.483951 0.000000 14 H 1.106917 3.493465 5.368684 0.000000 15 O 1.431169 3.808957 5.556513 2.079233 0.000000 16 O 3.616969 6.158560 7.474513 3.602512 2.580702 17 S 2.717308 4.932543 6.105241 3.077458 1.696690 18 H 1.108933 2.467778 4.777514 1.803793 1.992430 19 H 2.903095 4.966660 5.897616 2.533366 3.049967 16 17 18 19 16 O 0.000000 17 S 1.459510 0.000000 18 H 4.439941 3.583213 0.000000 19 H 2.772916 2.461296 3.996547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308980 0.7083052 0.5817873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2663334790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769043916636E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341751 0.000114441 0.000411307 2 6 -0.000251669 0.000019889 -0.000233903 3 6 -0.000057338 -0.000108212 -0.000518562 4 6 -0.000038308 -0.000082735 -0.000256095 5 6 -0.000121038 0.000018941 0.000284718 6 6 -0.000315274 0.000152566 0.000651929 7 1 -0.000015799 0.000000745 -0.000111498 8 1 -0.000032342 0.000020545 0.000062593 9 1 -0.000025824 0.000002880 -0.000038215 10 6 -0.000035946 -0.000331891 -0.000746574 11 6 0.000044833 -0.000129477 -0.000393313 12 1 -0.000004515 0.000001617 0.000039277 13 1 -0.000018241 0.000016213 0.000101184 14 1 0.000013919 -0.000011593 -0.000036926 15 8 -0.000105000 -0.000240708 -0.000725836 16 8 -0.000058010 0.000549565 0.001461881 17 16 0.001380137 0.000101146 0.000153976 18 1 0.000003852 -0.000010146 -0.000030909 19 1 -0.000021685 -0.000083786 -0.000075034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461881 RMS 0.000357546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014227749 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.41049 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928006 -1.091411 -0.248711 2 6 0 -1.664176 -1.560717 0.117397 3 6 0 -0.629555 -0.650709 0.375683 4 6 0 -0.874824 0.735317 0.280076 5 6 0 -2.143048 1.196084 -0.086911 6 6 0 -3.167304 0.282904 -0.354143 7 1 0 0.882349 -2.192985 0.622746 8 1 0 -3.729486 -1.799639 -0.455949 9 1 0 -1.483788 -2.630787 0.198455 10 6 0 0.743248 -1.100579 0.702146 11 6 0 0.277212 1.672605 0.513726 12 1 0 -2.332332 2.265422 -0.173590 13 1 0 -4.152061 0.642559 -0.647736 14 1 0 0.632555 1.649995 1.561800 15 8 0 1.357204 1.331301 -0.361154 16 8 0 3.216441 -0.387242 0.140009 17 16 0 1.897221 -0.272049 -0.474203 18 1 0 0.058220 2.721891 0.229530 19 1 0 1.020065 -0.859023 1.747907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422182 1.401879 0.000000 4 C 2.798590 2.433375 1.410803 0.000000 5 C 2.423834 2.805533 2.432139 1.398348 0.000000 6 C 1.398972 2.425012 2.800794 2.421234 1.398002 7 H 4.060999 2.672064 2.173824 3.432205 4.598090 8 H 1.089452 2.156691 3.408992 3.888037 3.409888 9 H 2.157638 1.088191 2.163754 3.421718 3.893713 10 C 3.792403 2.519791 1.481064 2.483307 3.771999 11 C 4.300525 3.792154 2.497813 1.503425 2.538798 12 H 3.410102 3.894925 3.421252 2.161333 1.089414 13 H 2.159672 3.410194 3.889470 3.407304 2.158019 14 H 4.844672 4.203562 2.879762 2.179826 3.260100 15 O 4.923942 4.209693 2.901466 2.397566 3.513582 16 O 6.196869 5.019758 3.862207 4.244786 5.593079 17 S 4.899492 3.833302 2.692636 3.044332 4.316154 18 H 4.866983 4.617353 3.445116 2.195359 2.696998 19 H 4.430321 3.218086 2.155838 2.878724 4.194675 6 7 8 9 10 6 C 0.000000 7 H 4.846032 0.000000 8 H 2.159491 4.752613 0.000000 9 H 3.410159 2.443419 2.482380 0.000000 10 C 4.280443 1.104085 4.672818 2.748623 0.000000 11 C 3.814335 3.914187 5.389841 4.660440 2.818376 12 H 2.158738 5.553892 4.307724 4.983102 4.642851 13 H 1.088712 5.916056 2.485897 4.307031 5.368870 14 H 4.469754 3.963926 5.915969 4.966156 2.883906 15 O 4.644390 3.689734 5.973792 4.907396 2.724260 16 O 6.437817 2.990272 7.113082 5.208557 2.634678 17 S 5.096254 2.433774 5.830412 4.177001 1.844428 18 H 4.085747 4.998981 5.938083 5.570450 3.912020 19 H 4.822516 1.750545 5.319772 3.436455 1.108418 11 12 13 14 15 11 C 0.000000 12 H 2.762889 0.000000 13 H 4.693447 2.483930 0.000000 14 H 1.106905 3.490112 5.365587 0.000000 15 O 1.431184 3.810569 5.559540 2.079528 0.000000 16 O 3.608559 6.158234 7.481701 3.584451 2.580953 17 S 2.717004 4.941482 6.120493 3.072286 1.695621 18 H 1.108930 2.466902 4.776994 1.803820 1.992487 19 H 2.912760 4.969192 5.894466 2.545578 3.059301 16 17 18 19 16 O 0.000000 17 S 1.459749 0.000000 18 H 4.432728 3.583412 0.000000 19 H 2.762604 2.460023 4.006689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382742 0.7066551 0.5804110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2256676074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000256 -0.000177 -0.000174 Rot= 1.000000 -0.000195 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770865875524E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300780 0.000111594 0.000362703 2 6 -0.000226044 0.000021244 -0.000236980 3 6 -0.000049371 -0.000096794 -0.000478623 4 6 -0.000034167 -0.000074357 -0.000219738 5 6 -0.000106997 0.000021993 0.000298824 6 6 -0.000282767 0.000145016 0.000618971 7 1 -0.000014957 0.000002519 -0.000104403 8 1 -0.000028726 0.000018863 0.000054218 9 1 -0.000023480 0.000003573 -0.000038904 10 6 -0.000029958 -0.000312651 -0.000696292 11 6 0.000052459 -0.000121910 -0.000377656 12 1 -0.000003688 0.000001299 0.000041346 13 1 -0.000014927 0.000014812 0.000095850 14 1 0.000016254 -0.000010549 -0.000036914 15 8 -0.000124765 -0.000251851 -0.000733591 16 8 -0.000100880 0.000542389 0.001388794 17 16 0.001288595 0.000073547 0.000163992 18 1 0.000004411 -0.000009678 -0.000029667 19 1 -0.000020211 -0.000079057 -0.000071928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388794 RMS 0.000339075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014979088 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 9.67964 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933685 -1.089313 -0.242520 2 6 0 -1.667677 -1.560623 0.113144 3 6 0 -0.630229 -0.652399 0.367167 4 6 0 -0.874910 0.733942 0.276427 5 6 0 -2.145115 1.196813 -0.081362 6 6 0 -3.172375 0.285511 -0.343013 7 1 0 0.879472 -2.198127 0.600521 8 1 0 -3.737413 -1.796258 -0.445331 9 1 0 -1.487856 -2.631094 0.190149 10 6 0 0.742321 -1.106098 0.689568 11 6 0 0.278283 1.670492 0.506903 12 1 0 -2.333714 2.266551 -0.164534 13 1 0 -4.158921 0.646881 -0.628331 14 1 0 0.636419 1.647825 1.554005 15 8 0 1.355230 1.327966 -0.371312 16 8 0 3.216403 -0.379916 0.159498 17 16 0 1.905257 -0.271580 -0.473533 18 1 0 0.059148 2.719838 0.223076 19 1 0 1.017043 -0.874798 1.738432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422503 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805215 2.432210 1.398457 0.000000 6 C 1.399004 2.424954 2.801167 2.421392 1.397925 7 H 4.059600 2.670565 2.173229 3.432189 4.597685 8 H 1.089441 2.156670 3.409275 3.888029 3.409745 9 H 2.157479 1.088198 2.163814 3.421493 3.893402 10 C 3.792373 2.519316 1.481108 2.484325 3.772933 11 C 4.300570 3.792349 2.498149 1.503363 2.538364 12 H 3.409967 3.894608 3.421234 2.161353 1.089416 13 H 2.159728 3.410155 3.889835 3.407476 2.158012 14 H 4.844076 4.204650 2.881669 2.179794 3.258031 15 O 4.924898 4.209111 2.899870 2.397072 3.514781 16 O 6.203905 5.024983 3.861859 4.241839 5.593743 17 S 4.912985 3.843394 2.698238 3.050057 4.326140 18 H 4.866566 4.616964 3.444995 2.195243 2.696491 19 H 4.424753 3.212419 2.154840 2.881838 4.195529 6 7 8 9 10 6 C 0.000000 7 H 4.845221 0.000000 8 H 2.159513 4.750888 0.000000 9 H 3.410051 2.441333 2.482196 0.000000 10 C 4.281080 1.104204 4.672509 2.747494 0.000000 11 C 3.814128 3.916172 5.389891 4.660818 2.821019 12 H 2.158640 5.553667 4.307625 4.982791 4.643947 13 H 1.088701 5.915197 2.485978 4.306928 5.369541 14 H 4.467828 3.969830 5.915189 4.968078 2.888349 15 O 4.646151 3.688379 5.975054 4.906377 2.725031 16 O 6.442964 2.993599 7.122317 5.215245 2.632374 17 S 5.109768 2.432572 5.845098 4.185809 1.844355 18 H 4.085235 5.000177 5.937657 5.570169 3.914349 19 H 4.819746 1.750704 5.312510 3.428742 1.108641 11 12 13 14 15 11 C 0.000000 12 H 2.762000 0.000000 13 H 4.693114 2.483912 0.000000 14 H 1.106886 3.486816 5.362813 0.000000 15 O 1.431223 3.812087 5.561996 2.079866 0.000000 16 O 3.599640 6.157320 7.488017 3.565488 2.581199 17 S 2.716605 4.950401 6.135291 3.066753 1.694558 18 H 1.108921 2.466070 4.776416 1.803836 1.992594 19 H 2.922487 4.971612 5.891322 2.557834 3.068804 16 17 18 19 16 O 0.000000 17 S 1.459989 0.000000 18 H 4.425017 3.583569 0.000000 19 H 2.752294 2.458777 4.016874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453364 0.7051183 0.5791477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1909944795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772592901596E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265452 0.000108576 0.000320973 2 6 -0.000204024 0.000022229 -0.000237227 3 6 -0.000042399 -0.000087086 -0.000442660 4 6 -0.000029784 -0.000067305 -0.000189588 5 6 -0.000093378 0.000023728 0.000306943 6 6 -0.000253446 0.000137276 0.000587360 7 1 -0.000014159 0.000004125 -0.000097833 8 1 -0.000025591 0.000017434 0.000047120 9 1 -0.000021513 0.000004232 -0.000039093 10 6 -0.000024719 -0.000295206 -0.000649884 11 6 0.000058379 -0.000114853 -0.000362790 12 1 -0.000002778 0.000000854 0.000042580 13 1 -0.000011921 0.000013458 0.000090801 14 1 0.000017801 -0.000009495 -0.000036781 15 8 -0.000136894 -0.000259297 -0.000729930 16 8 -0.000138322 0.000534700 0.001314835 17 16 0.001202299 0.000050591 0.000172871 18 1 0.000004850 -0.000009278 -0.000028645 19 1 -0.000018950 -0.000074682 -0.000069052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314835 RMS 0.000321444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015786720 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 9.94879 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939024 -1.087189 -0.236731 2 6 0 -1.670976 -1.560487 0.108670 3 6 0 -0.630837 -0.654039 0.358841 4 6 0 -0.874929 0.732614 0.273103 5 6 0 -2.147064 1.197583 -0.075408 6 6 0 -3.177172 0.288142 -0.331870 7 1 0 0.876610 -2.203158 0.578482 8 1 0 -3.744847 -1.792863 -0.435559 9 1 0 -1.491700 -2.631355 0.181398 10 6 0 0.741437 -1.111597 0.677167 11 6 0 0.279507 1.668408 0.499998 12 1 0 -2.335022 2.267723 -0.154794 13 1 0 -4.165429 0.651215 -0.608945 14 1 0 0.640809 1.645802 1.545985 15 8 0 1.353022 1.324378 -0.381921 16 8 0 3.215885 -0.372307 0.179020 17 16 0 1.913114 -0.271246 -0.472781 18 1 0 0.060211 2.717788 0.216474 19 1 0 1.014112 -0.890544 1.729003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422819 1.402185 0.000000 4 C 2.798589 2.432908 1.410581 0.000000 5 C 2.423511 2.804905 2.432287 1.398565 0.000000 6 C 1.399036 2.424898 2.801537 2.421543 1.397847 7 H 4.058203 2.669072 2.172650 3.432186 4.597305 8 H 1.089431 2.156647 3.409553 3.888016 3.409602 9 H 2.157319 1.088204 2.163874 3.421272 3.893099 10 C 3.792307 2.518815 1.481157 2.485362 3.773874 11 C 4.300584 3.792530 2.498481 1.503301 2.537916 12 H 3.409833 3.894298 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890198 3.407642 2.158003 14 H 4.843812 4.206009 2.883689 2.179817 3.256080 15 O 4.925281 4.208051 2.898027 2.396457 3.515769 16 O 6.210218 5.029725 3.861215 4.238451 5.593793 17 S 4.925924 3.853042 2.703667 3.055694 4.335945 18 H 4.866071 4.616521 3.444856 2.195133 2.695975 19 H 4.419283 3.206868 2.153866 2.884921 4.196334 6 7 8 9 10 6 C 0.000000 7 H 4.844426 0.000000 8 H 2.159534 4.749156 0.000000 9 H 3.409945 2.439245 2.482011 0.000000 10 C 4.281696 1.104317 4.672155 2.746334 0.000000 11 C 3.813891 3.918126 5.389906 4.661184 2.823684 12 H 2.158544 5.553472 4.307527 4.982487 4.645058 13 H 1.088689 5.914354 2.486055 4.306824 5.370189 14 H 4.466157 3.975696 5.914805 4.970288 2.892787 15 O 4.647467 3.686849 5.975646 4.904854 2.725744 16 O 6.447354 2.997298 7.130742 5.221557 2.630132 17 S 5.122869 2.431415 5.859115 4.194142 1.844288 18 H 4.084667 5.001326 5.937136 5.569828 3.916695 19 H 4.816987 1.750874 5.305394 3.421199 1.108862 11 12 13 14 15 11 C 0.000000 12 H 2.761104 0.000000 13 H 4.692749 2.483896 0.000000 14 H 1.106860 3.483534 5.360303 0.000000 15 O 1.431283 3.813549 5.563991 2.080236 0.000000 16 O 3.590245 6.155791 7.493483 3.545754 2.581406 17 S 2.716105 4.959249 6.149648 3.060924 1.693510 18 H 1.108908 2.465267 4.775780 1.803843 1.992744 19 H 2.932292 4.973937 5.888181 2.570195 3.078432 16 17 18 19 16 O 0.000000 17 S 1.460229 0.000000 18 H 4.416828 3.583664 0.000000 19 H 2.742047 2.457558 4.027125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520920 0.7036867 0.5779894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1617775202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774229384866E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234865 0.000105221 0.000285432 2 6 -0.000185104 0.000022912 -0.000234786 3 6 -0.000036313 -0.000078754 -0.000410151 4 6 -0.000025400 -0.000061343 -0.000164861 5 6 -0.000080375 0.000024280 0.000309697 6 6 -0.000226931 0.000129362 0.000556819 7 1 -0.000013394 0.000005660 -0.000091755 8 1 -0.000022842 0.000016203 0.000041162 9 1 -0.000019856 0.000004841 -0.000038808 10 6 -0.000020091 -0.000279175 -0.000607101 11 6 0.000062587 -0.000108122 -0.000348423 12 1 -0.000001831 0.000000319 0.000043059 13 1 -0.000009181 0.000012140 0.000085983 14 1 0.000018664 -0.000008436 -0.000036461 15 8 -0.000142521 -0.000263026 -0.000716507 16 8 -0.000170845 0.000525189 0.001240417 17 16 0.001121004 0.000032276 0.000180524 18 1 0.000005162 -0.000008914 -0.000027783 19 1 -0.000017869 -0.000070631 -0.000066457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240417 RMS 0.000304406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016676469 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.21795 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944063 -1.085044 -0.231282 2 6 0 -1.674102 -1.560314 0.104014 3 6 0 -0.631382 -0.655637 0.350679 4 6 0 -0.874874 0.731322 0.270045 5 6 0 -2.148886 1.198380 -0.069114 6 6 0 -3.181712 0.290788 -0.320716 7 1 0 0.873762 -2.208088 0.556577 8 1 0 -3.751857 -1.789457 -0.426503 9 1 0 -1.495364 -2.631572 0.172276 10 6 0 0.740591 -1.117089 0.664913 11 6 0 0.280864 1.666353 0.493004 12 1 0 -2.336231 2.268919 -0.144483 13 1 0 -4.171605 0.655549 -0.589570 14 1 0 0.645619 1.643943 1.537767 15 8 0 1.350651 1.320568 -0.392874 16 8 0 3.214900 -0.364428 0.198537 17 16 0 1.920798 -0.271026 -0.471950 18 1 0 0.061390 2.715736 0.209691 19 1 0 1.011256 -0.906294 1.719602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423130 1.402337 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423351 2.804601 2.432370 1.398671 0.000000 6 C 1.399068 2.424843 2.801906 2.421688 1.397768 7 H 4.056814 2.667590 2.172086 3.432194 4.596947 8 H 1.089422 2.156622 3.409827 3.887998 3.409459 9 H 2.157159 1.088210 2.163934 3.421055 3.892800 10 C 3.792212 2.518293 1.481213 2.486417 3.774821 11 C 4.300573 3.792702 2.498817 1.503238 2.537452 12 H 3.409701 3.893994 3.421216 2.161389 1.089418 13 H 2.159836 3.410077 3.890560 3.407802 2.157993 14 H 4.843833 4.207614 2.885824 2.179884 3.254206 15 O 4.925205 4.206603 2.895982 2.395753 3.516605 16 O 6.215855 5.034026 3.860290 4.234623 5.593229 17 S 4.938362 3.862293 2.708924 3.061216 4.345546 18 H 4.865504 4.616026 3.444701 2.195025 2.695444 19 H 4.413892 3.201408 2.152914 2.887990 4.197101 6 7 8 9 10 6 C 0.000000 7 H 4.843645 0.000000 8 H 2.159554 4.747425 0.000000 9 H 3.409839 2.437167 2.481825 0.000000 10 C 4.282295 1.104423 4.671762 2.745149 0.000000 11 C 3.813627 3.920060 5.389893 4.661546 2.826385 12 H 2.158448 5.553300 4.307429 4.982189 4.646182 13 H 1.088678 5.913527 2.486128 4.306720 5.370815 14 H 4.464690 3.981573 5.914760 4.972766 2.897273 15 O 4.648437 3.685145 5.975698 4.902918 2.726400 16 O 6.451014 3.001367 7.138423 5.227544 2.627967 17 S 5.135574 2.430301 5.872539 4.202067 1.844226 18 H 4.084044 5.002432 5.936527 5.569433 3.919067 19 H 4.814238 1.751056 5.298394 3.413787 1.109081 11 12 13 14 15 11 C 0.000000 12 H 2.760192 0.000000 13 H 4.692353 2.483881 0.000000 14 H 1.106832 3.480228 5.357998 0.000000 15 O 1.431360 3.814992 5.565631 2.080628 0.000000 16 O 3.580412 6.153636 7.498128 3.525379 2.581551 17 S 2.715504 4.967983 6.163583 3.054857 1.692482 18 H 1.108891 2.464481 4.775085 1.803843 1.992930 19 H 2.942198 4.976189 5.885038 2.582724 3.088148 16 17 18 19 16 O 0.000000 17 S 1.460471 0.000000 18 H 4.408193 3.583683 0.000000 19 H 2.731905 2.456366 4.037472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585484 0.7023522 0.5769275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1374569761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775778269914E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208254 0.000101481 0.000255337 2 6 -0.000168772 0.000023343 -0.000229875 3 6 -0.000031025 -0.000071563 -0.000380586 4 6 -0.000021226 -0.000056227 -0.000144806 5 6 -0.000068071 0.000023819 0.000307737 6 6 -0.000202902 0.000121258 0.000527089 7 1 -0.000012658 0.000007198 -0.000086111 8 1 -0.000020406 0.000015121 0.000036201 9 1 -0.000018451 0.000005389 -0.000038089 10 6 -0.000015956 -0.000264231 -0.000567569 11 6 0.000065143 -0.000101585 -0.000334288 12 1 -0.000000881 -0.000000270 0.000042870 13 1 -0.000006663 0.000010847 0.000081345 14 1 0.000018945 -0.000007381 -0.000035915 15 8 -0.000142693 -0.000263170 -0.000694898 16 8 -0.000198854 0.000513105 0.001165795 17 16 0.001044321 0.000018292 0.000186959 18 1 0.000005342 -0.000008567 -0.000027027 19 1 -0.000016939 -0.000066858 -0.000064168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165795 RMS 0.000287765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017675240 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 10.48712 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948842 -1.082883 -0.226111 2 6 0 -1.677082 -1.560109 0.099210 3 6 0 -0.631869 -0.657203 0.342651 4 6 0 -0.874740 0.730053 0.267196 5 6 0 -2.150575 1.199191 -0.062543 6 6 0 -3.186015 0.293439 -0.309549 7 1 0 0.870927 -2.212926 0.534746 8 1 0 -3.758504 -1.786042 -0.418036 9 1 0 -1.498886 -2.631747 0.162853 10 6 0 0.739780 -1.122585 0.652772 11 6 0 0.282335 1.664331 0.485918 12 1 0 -2.337320 2.270124 -0.133703 13 1 0 -4.177471 0.659872 -0.570197 14 1 0 0.650750 1.642266 1.529370 15 8 0 1.348179 1.316568 -0.404074 16 8 0 3.213459 -0.356302 0.218020 17 16 0 1.928317 -0.270900 -0.471041 18 1 0 0.062665 2.713678 0.202700 19 1 0 1.008455 -0.922085 1.710202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423439 1.402488 0.000000 4 C 2.798569 2.432450 1.410375 0.000000 5 C 2.423190 2.804300 2.432457 1.398775 0.000000 6 C 1.399098 2.424789 2.802275 2.421829 1.397689 7 H 4.055434 2.666124 2.171537 3.432210 4.596605 8 H 1.089413 2.156596 3.410098 3.887978 3.409315 9 H 2.157000 1.088216 2.163994 3.420840 3.892505 10 C 3.792090 2.517754 1.481276 2.487492 3.775775 11 C 4.300544 3.792871 2.499163 1.503176 2.536969 12 H 3.409568 3.893693 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890922 3.407959 2.157982 14 H 4.844091 4.209438 2.888074 2.179986 3.252372 15 O 4.924777 4.204851 2.893780 2.394989 3.517342 16 O 6.220862 5.037922 3.859096 4.230361 5.592060 17 S 4.950353 3.871195 2.714015 3.066599 4.354928 18 H 4.864868 4.615484 3.444533 2.194917 2.694894 19 H 4.408556 3.196010 2.151981 2.891064 4.197846 6 7 8 9 10 6 C 0.000000 7 H 4.842880 0.000000 8 H 2.159573 4.745699 0.000000 9 H 3.409734 2.435104 2.481638 0.000000 10 C 4.282879 1.104524 4.671335 2.743942 0.000000 11 C 3.813340 3.921984 5.389860 4.661911 2.829134 12 H 2.158353 5.553145 4.307330 4.981893 4.647318 13 H 1.088667 5.912715 2.486198 4.306616 5.371422 14 H 4.463376 3.987513 5.914999 4.975489 2.901853 15 O 4.649155 3.683271 5.975333 4.900651 2.727003 16 O 6.453972 3.005798 7.145418 5.233248 2.625887 17 S 5.147907 2.429227 5.885440 4.209649 1.844165 18 H 4.083366 5.003497 5.935835 5.568986 3.921475 19 H 4.811493 1.751251 5.291476 3.406463 1.109298 11 12 13 14 15 11 C 0.000000 12 H 2.759258 0.000000 13 H 4.691928 2.483867 0.000000 14 H 1.106802 3.476864 5.355838 0.000000 15 O 1.431450 3.816448 5.567015 2.081032 0.000000 16 O 3.570185 6.150851 7.501982 3.504481 2.581621 17 S 2.714802 4.976571 6.177121 3.048611 1.691479 18 H 1.108872 2.463704 4.774332 1.803836 1.993147 19 H 2.952232 4.978393 5.881891 2.595486 3.097926 16 17 18 19 16 O 0.000000 17 S 1.460714 0.000000 18 H 4.399149 3.583615 0.000000 19 H 2.721904 2.455200 4.047945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647124 0.7011065 0.5759534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1174759823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777241399853E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184926 0.000097308 0.000229946 2 6 -0.000154606 0.000023561 -0.000222764 3 6 -0.000026434 -0.000065280 -0.000353487 4 6 -0.000017413 -0.000051763 -0.000128684 5 6 -0.000056534 0.000022516 0.000301683 6 6 -0.000181058 0.000113013 0.000497947 7 1 -0.000011946 0.000008796 -0.000080834 8 1 -0.000018223 0.000014143 0.000032096 9 1 -0.000017248 0.000005869 -0.000036988 10 6 -0.000012222 -0.000250085 -0.000530841 11 6 0.000066161 -0.000095158 -0.000320143 12 1 0.000000044 -0.000000883 0.000042097 13 1 -0.000004333 0.000009572 0.000076844 14 1 0.000018743 -0.000006343 -0.000035120 15 8 -0.000138413 -0.000259962 -0.000666607 16 8 -0.000222659 0.000498068 0.001091140 17 16 0.000971807 0.000008165 0.000192232 18 1 0.000005397 -0.000008222 -0.000026324 19 1 -0.000016138 -0.000063315 -0.000062192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091140 RMS 0.000271378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018813346 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 10.75629 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953398 -1.080713 -0.221157 2 6 0 -1.679941 -1.559877 0.094293 3 6 0 -0.632303 -0.658746 0.334728 4 6 0 -0.874525 0.728799 0.264500 5 6 0 -2.152126 1.200004 -0.055753 6 6 0 -3.190096 0.296085 -0.298364 7 1 0 0.868105 -2.217678 0.512921 8 1 0 -3.764848 -1.782622 -0.410032 9 1 0 -1.502301 -2.631885 0.153197 10 6 0 0.739000 -1.128097 0.640707 11 6 0 0.283901 1.662344 0.478733 12 1 0 -2.338274 2.271323 -0.122549 13 1 0 -4.183047 0.664175 -0.550813 14 1 0 0.656111 1.640784 1.520816 15 8 0 1.345664 1.312411 -0.415437 16 8 0 3.211572 -0.347956 0.237449 17 16 0 1.935681 -0.270847 -0.470054 18 1 0 0.064018 2.711614 0.195474 19 1 0 1.005695 -0.937958 1.700774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423746 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423028 2.804000 2.432548 1.398878 0.000000 6 C 1.399128 2.424735 2.802644 2.421967 1.397609 7 H 4.054065 2.664675 2.171001 3.432230 4.596275 8 H 1.089404 2.156570 3.410367 3.887955 3.409171 9 H 2.156840 1.088222 2.164054 3.420627 3.892211 10 C 3.791946 2.517197 1.481346 2.488585 3.776734 11 C 4.300501 3.793044 2.499525 1.503114 2.536466 12 H 3.409434 3.893393 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891283 3.408112 2.157971 14 H 4.844540 4.211454 2.890442 2.180113 3.250547 15 O 4.924096 4.202874 2.891463 2.394192 3.518031 16 O 6.225279 5.041443 3.857645 4.225673 5.590295 17 S 4.961948 3.879796 2.718949 3.071827 4.364083 18 H 4.864167 4.614896 3.444354 2.194808 2.694323 19 H 4.403250 3.190644 2.151064 2.894165 4.198583 6 7 8 9 10 6 C 0.000000 7 H 4.842126 0.000000 8 H 2.159591 4.743982 0.000000 9 H 3.409629 2.433062 2.481450 0.000000 10 C 4.283450 1.104620 4.670878 2.742713 0.000000 11 C 3.813029 3.923906 5.389811 4.662284 2.831945 12 H 2.158257 5.553001 4.307229 4.981599 4.648465 13 H 1.088657 5.911915 2.486267 4.306511 5.372011 14 H 4.462168 3.993561 5.915468 4.978436 2.906573 15 O 4.649703 3.681229 5.974662 4.898134 2.727556 16 O 6.456255 3.010579 7.151778 5.238704 2.623899 17 S 5.159891 2.428191 5.897889 4.216950 1.844102 18 H 4.082635 5.004523 5.935066 5.568494 3.923928 19 H 4.808750 1.751459 5.284604 3.399180 1.109514 11 12 13 14 15 11 C 0.000000 12 H 2.758296 0.000000 13 H 4.691474 2.483852 0.000000 14 H 1.106772 3.473409 5.353771 0.000000 15 O 1.431550 3.817944 5.568230 2.081439 0.000000 16 O 3.559604 6.147439 7.505075 3.483173 2.581606 17 S 2.714002 4.984986 6.190285 3.042235 1.690506 18 H 1.108851 2.462926 4.773522 1.803825 1.993388 19 H 2.962422 4.980574 5.878735 2.608544 3.107746 16 17 18 19 16 O 0.000000 17 S 1.460959 0.000000 18 H 4.389740 3.583451 0.000000 19 H 2.712068 2.454058 4.058578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705899 0.6999421 0.5750588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012989975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778619834836E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164307 0.000092707 0.000208513 2 6 -0.000142210 0.000023601 -0.000213736 3 6 -0.000022456 -0.000059726 -0.000328407 4 6 -0.000014079 -0.000047781 -0.000115794 5 6 -0.000045794 0.000020548 0.000292145 6 6 -0.000161133 0.000104663 0.000469207 7 1 -0.000011255 0.000010491 -0.000075850 8 1 -0.000016239 0.000013235 0.000028711 9 1 -0.000016204 0.000006277 -0.000035554 10 6 -0.000008799 -0.000236500 -0.000496463 11 6 0.000065809 -0.000088785 -0.000305793 12 1 0.000000930 -0.000001499 0.000040821 13 1 -0.000002164 0.000008317 0.000072441 14 1 0.000018148 -0.000005334 -0.000034076 15 8 -0.000130632 -0.000253711 -0.000633014 16 8 -0.000242532 0.000479965 0.001016584 17 16 0.000903026 0.000001351 0.000196407 18 1 0.000005338 -0.000007871 -0.000025624 19 1 -0.000015447 -0.000059950 -0.000060518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016584 RMS 0.000255153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020124724 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 11.02546 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957761 -1.078539 -0.216362 2 6 0 -1.682702 -1.559623 0.089293 3 6 0 -0.632688 -0.660271 0.326884 4 6 0 -0.874226 0.727553 0.261908 5 6 0 -2.153539 1.200808 -0.048794 6 6 0 -3.193972 0.298717 -0.287158 7 1 0 0.865292 -2.222348 0.491031 8 1 0 -3.770937 -1.779201 -0.402375 9 1 0 -1.505638 -2.631987 0.143368 10 6 0 0.738248 -1.133633 0.628677 11 6 0 0.285544 1.660395 0.471445 12 1 0 -2.339082 2.272502 -0.111110 13 1 0 -4.188352 0.668447 -0.531405 14 1 0 0.661620 1.639509 1.512123 15 8 0 1.343156 1.308128 -0.426889 16 8 0 3.209247 -0.339418 0.256811 17 16 0 1.942902 -0.270846 -0.468990 18 1 0 0.065429 2.709541 0.187994 19 1 0 1.002963 -0.953953 1.691286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424053 1.402788 0.000000 4 C 2.798540 2.431995 1.410184 0.000000 5 C 2.422865 2.803700 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803013 2.422105 1.397529 7 H 4.052708 2.663245 2.170477 3.432249 4.595949 8 H 1.089396 2.156543 3.410635 3.887932 3.409025 9 H 2.156680 1.088228 2.164113 3.420415 3.891917 10 C 3.791781 2.516624 1.481423 2.489700 3.777699 11 C 4.300449 3.793224 2.499908 1.503053 2.535940 12 H 3.409299 3.893094 3.421225 2.161438 1.089421 13 H 2.159992 3.409963 3.891645 3.408265 2.157959 14 H 4.845138 4.213636 2.892924 2.180258 3.248698 15 O 4.923250 4.200745 2.889070 2.393386 3.518714 16 O 6.229140 5.044614 3.855946 4.220570 5.587949 17 S 4.973197 3.888140 2.723735 3.076886 4.373004 18 H 4.863407 4.614267 3.444168 2.194697 2.693726 19 H 4.397952 3.185281 2.150162 2.897313 4.199331 6 7 8 9 10 6 C 0.000000 7 H 4.841381 0.000000 8 H 2.159608 4.742275 0.000000 9 H 3.409523 2.431046 2.481261 0.000000 10 C 4.284008 1.104711 4.670393 2.741462 0.000000 11 C 3.812699 3.925836 5.389751 4.662672 2.834829 12 H 2.158161 5.552861 4.307127 4.981305 4.649624 13 H 1.088646 5.911125 2.486335 4.306406 5.372585 14 H 4.461022 3.999756 5.916117 4.981583 2.911471 15 O 4.650157 3.679021 5.973788 4.895440 2.728064 16 O 6.457889 3.015694 7.157547 5.243938 2.622003 17 S 5.171551 2.427189 5.909952 4.224027 1.844036 18 H 4.081854 5.005511 5.934226 5.567959 3.926433 19 H 4.806005 1.751682 5.277743 3.391892 1.109728 11 12 13 14 15 11 C 0.000000 12 H 2.757301 0.000000 13 H 4.690993 2.483836 0.000000 14 H 1.106743 3.469838 5.351747 0.000000 15 O 1.431656 3.819504 5.569354 2.081843 0.000000 16 O 3.548713 6.143408 7.507434 3.461555 2.581502 17 S 2.713106 4.993204 6.203100 3.035777 1.689564 18 H 1.108829 2.462141 4.772657 1.803810 1.993646 19 H 2.972796 4.982761 5.875568 2.621957 3.117596 16 17 18 19 16 O 0.000000 17 S 1.461205 0.000000 18 H 4.380010 3.583188 0.000000 19 H 2.702417 2.452939 4.069403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761851 0.6988519 0.5742361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0884256615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779914127458E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145864 0.000087679 0.000190359 2 6 -0.000131284 0.000023482 -0.000203076 3 6 -0.000019004 -0.000054718 -0.000304930 4 6 -0.000011260 -0.000044155 -0.000105488 5 6 -0.000035901 0.000018075 0.000279688 6 6 -0.000142887 0.000096286 0.000440698 7 1 -0.000010580 0.000012314 -0.000071085 8 1 -0.000014417 0.000012372 0.000025912 9 1 -0.000015283 0.000006613 -0.000033840 10 6 -0.000005636 -0.000223276 -0.000463978 11 6 0.000064250 -0.000082446 -0.000291077 12 1 0.000001756 -0.000002094 0.000039134 13 1 -0.000000132 0.000007080 0.000068102 14 1 0.000017246 -0.000004367 -0.000032795 15 8 -0.000120219 -0.000244769 -0.000595387 16 8 -0.000258658 0.000458868 0.000942274 17 16 0.000837537 -0.000002713 0.000199514 18 1 0.000005180 -0.000007513 -0.000024890 19 1 -0.000014844 -0.000056716 -0.000059134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942274 RMS 0.000239034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021645852 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.29464 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961960 -1.076366 -0.211672 2 6 0 -1.685382 -1.559351 0.084239 3 6 0 -0.633028 -0.661784 0.319093 4 6 0 -0.873845 0.726307 0.259377 5 6 0 -2.154813 1.201594 -0.041713 6 6 0 -3.197657 0.301326 -0.275925 7 1 0 0.862489 -2.226936 0.469008 8 1 0 -3.776814 -1.775783 -0.394957 9 1 0 -1.508924 -2.632056 0.133424 10 6 0 0.737519 -1.139201 0.616646 11 6 0 0.287248 1.658486 0.464050 12 1 0 -2.339735 2.273652 -0.099463 13 1 0 -4.193404 0.672678 -0.511961 14 1 0 0.667206 1.638449 1.503306 15 8 0 1.340698 1.303750 -0.438369 16 8 0 3.206495 -0.330722 0.276098 17 16 0 1.949992 -0.270878 -0.467850 18 1 0 0.066878 2.707460 0.180245 19 1 0 1.000248 -0.970110 1.681705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424359 1.402937 0.000000 4 C 2.798526 2.431769 1.410092 0.000000 5 C 2.422700 2.803399 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803383 2.422243 1.397448 7 H 4.051363 2.661835 2.169964 3.432265 4.595624 8 H 1.089388 2.156516 3.410903 3.887910 3.408877 9 H 2.156520 1.088234 2.164172 3.420204 3.891621 10 C 3.791597 2.516036 1.481507 2.490835 3.778670 11 C 4.300392 3.793416 2.500315 1.502992 2.535391 12 H 3.409160 3.892793 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892007 3.408418 2.157947 14 H 4.845845 4.215963 2.895520 2.180412 3.246801 15 O 4.922318 4.198527 2.886636 2.392590 3.519427 16 O 6.232474 5.047455 3.854008 4.215063 5.585035 17 S 4.984145 3.896268 2.728383 3.081767 4.381687 18 H 4.862592 4.613601 3.443974 2.194581 2.693104 19 H 4.392637 3.179892 2.149270 2.900529 4.200104 6 7 8 9 10 6 C 0.000000 7 H 4.840642 0.000000 8 H 2.159624 4.740581 0.000000 9 H 3.409416 2.429061 2.481072 0.000000 10 C 4.284556 1.104799 4.669881 2.740187 0.000000 11 C 3.812350 3.927777 5.389685 4.663079 2.837796 12 H 2.158064 5.552719 4.307022 4.981010 4.650793 13 H 1.088635 5.910339 2.486403 4.306300 5.373143 14 H 4.459902 4.006133 5.916899 4.984910 2.916582 15 O 4.650582 3.676651 5.972800 4.892634 2.728533 16 O 6.458899 3.021126 7.162759 5.248968 2.620200 17 S 5.182908 2.426216 5.921685 4.230932 1.843964 18 H 4.081025 5.006460 5.933321 5.567385 3.928996 19 H 4.803256 1.751920 5.270860 3.384551 1.109941 11 12 13 14 15 11 C 0.000000 12 H 2.756269 0.000000 13 H 4.690486 2.483819 0.000000 14 H 1.106717 3.466128 5.349723 0.000000 15 O 1.431766 3.821146 5.570453 2.082238 0.000000 16 O 3.537552 6.138769 7.509084 3.439718 2.581310 17 S 2.712121 5.001210 6.215589 3.029278 1.688657 18 H 1.108808 2.461344 4.771739 1.803793 1.993916 19 H 2.983382 4.984981 5.872388 2.635777 3.127469 16 17 18 19 16 O 0.000000 17 S 1.461451 0.000000 18 H 4.370004 3.582826 0.000000 19 H 2.692967 2.451841 4.080451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815003 0.6978300 0.5734783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783979792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781124546479E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129206 0.000082279 0.000174817 2 6 -0.000121498 0.000023236 -0.000191080 3 6 -0.000016009 -0.000050150 -0.000282710 4 6 -0.000009029 -0.000040758 -0.000097176 5 6 -0.000026825 0.000015250 0.000264880 6 6 -0.000126125 0.000087918 0.000412291 7 1 -0.000009922 0.000014282 -0.000066473 8 1 -0.000012720 0.000011532 0.000023592 9 1 -0.000014455 0.000006877 -0.000031889 10 6 -0.000002688 -0.000210269 -0.000432946 11 6 0.000061683 -0.000076134 -0.000275878 12 1 0.000002511 -0.000002657 0.000037100 13 1 0.000001775 0.000005866 0.000063806 14 1 0.000016117 -0.000003452 -0.000031302 15 8 -0.000107982 -0.000233530 -0.000554846 16 8 -0.000271195 0.000434983 0.000868365 17 16 0.000774941 -0.000004558 0.000201556 18 1 0.000004940 -0.000007147 -0.000024088 19 1 -0.000014313 -0.000053568 -0.000058018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868365 RMS 0.000223000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023423140 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.56382 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966018 -1.074200 -0.207041 2 6 0 -1.688000 -1.559064 0.079160 3 6 0 -0.633327 -0.663290 0.311334 4 6 0 -0.873380 0.725059 0.256868 5 6 0 -2.155948 1.202353 -0.034553 6 6 0 -3.201164 0.303906 -0.264661 7 1 0 0.859693 -2.231440 0.446783 8 1 0 -3.782517 -1.772374 -0.387681 9 1 0 -1.512179 -2.632095 0.123417 10 6 0 0.736813 -1.144808 0.604575 11 6 0 0.288998 1.656621 0.456547 12 1 0 -2.340228 2.274763 -0.087680 13 1 0 -4.198215 0.676862 -0.492472 14 1 0 0.672806 1.637610 1.494382 15 8 0 1.338327 1.299306 -0.449824 16 8 0 3.203320 -0.321900 0.295306 17 16 0 1.956960 -0.270927 -0.466633 18 1 0 0.068349 2.705372 0.172216 19 1 0 0.997540 -0.986467 1.671998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424666 1.403086 0.000000 4 C 2.798513 2.431543 1.410001 0.000000 5 C 2.422532 2.803093 2.432825 1.399184 0.000000 6 C 1.399211 2.424570 2.803753 2.422384 1.397367 7 H 4.050031 2.660446 2.169458 3.432272 4.595292 8 H 1.089380 2.156489 3.411171 3.887890 3.408728 9 H 2.156359 1.088240 2.164230 3.419994 3.891322 10 C 3.791393 2.515430 1.481598 2.491992 3.779645 11 C 4.300333 3.793623 2.500751 1.502932 2.534818 12 H 3.409019 3.892489 3.421239 2.161467 1.089424 13 H 2.160092 3.409884 3.892369 3.408572 2.157935 14 H 4.846627 4.218410 2.898228 2.180570 3.244833 15 O 4.921368 4.196279 2.884192 2.391824 3.520200 16 O 6.235305 5.049980 3.851839 4.209166 5.581568 17 S 4.994831 3.904218 2.732904 3.086465 4.390132 18 H 4.861727 4.612899 3.443775 2.194462 2.692456 19 H 4.387285 3.174448 2.148389 2.903834 4.200921 6 7 8 9 10 6 C 0.000000 7 H 4.839906 0.000000 8 H 2.159639 4.738901 0.000000 9 H 3.409307 2.427112 2.480882 0.000000 10 C 4.285092 1.104883 4.669342 2.738887 0.000000 11 C 3.811983 3.929733 5.389616 4.663508 2.840855 12 H 2.157965 5.552567 4.306915 4.980711 4.651974 13 H 1.088625 5.909556 2.486472 4.306194 5.373686 14 H 4.458772 4.012722 5.917775 4.988396 2.921935 15 O 4.651031 3.674120 5.971777 4.889776 2.728969 16 O 6.459304 3.026859 7.167444 5.253807 2.618488 17 S 5.193984 2.425269 5.933141 4.237711 1.843885 18 H 4.080150 5.007367 5.932357 5.566778 3.931624 19 H 4.800503 1.752173 5.263921 3.377112 1.110154 11 12 13 14 15 11 C 0.000000 12 H 2.755197 0.000000 13 H 4.689952 2.483800 0.000000 14 H 1.106694 3.462262 5.347661 0.000000 15 O 1.431878 3.822882 5.571584 2.082620 0.000000 16 O 3.526161 6.133535 7.510049 3.417742 2.581032 17 S 2.711051 5.008988 6.227772 3.022772 1.687786 18 H 1.108787 2.460531 4.770769 1.803776 1.994192 19 H 2.994205 4.987261 5.869196 2.650053 3.137360 16 17 18 19 16 O 0.000000 17 S 1.461699 0.000000 18 H 4.359767 3.582365 0.000000 19 H 2.683729 2.450761 4.091750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865360 0.6968708 0.5727791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708041560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782251249519E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113971 0.000076545 0.000161303 2 6 -0.000112630 0.000022882 -0.000178023 3 6 -0.000013398 -0.000045908 -0.000261433 4 6 -0.000007375 -0.000037515 -0.000090331 5 6 -0.000018596 0.000012207 0.000248214 6 6 -0.000110675 0.000079644 0.000383914 7 1 -0.000009277 0.000016407 -0.000061950 8 1 -0.000011118 0.000010708 0.000021644 9 1 -0.000013691 0.000007072 -0.000029757 10 6 0.000000090 -0.000197357 -0.000403001 11 6 0.000058293 -0.000069864 -0.000260132 12 1 0.000003189 -0.000003175 0.000034797 13 1 0.000003566 0.000004678 0.000059528 14 1 0.000014826 -0.000002601 -0.000029626 15 8 -0.000094622 -0.000220399 -0.000512389 16 8 -0.000280325 0.000408623 0.000794984 17 16 0.000714919 -0.000004709 0.000202600 18 1 0.000004635 -0.000006774 -0.000023193 19 1 -0.000013840 -0.000050464 -0.000057148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794984 RMS 0.000207058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025520014 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.83300 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969953 -1.072048 -0.202423 2 6 0 -1.690567 -1.558767 0.074081 3 6 0 -0.633588 -0.664790 0.303588 4 6 0 -0.872834 0.723803 0.254347 5 6 0 -2.156946 1.203080 -0.027349 6 6 0 -3.204503 0.306448 -0.253365 7 1 0 0.856905 -2.235855 0.424293 8 1 0 -3.788072 -1.768980 -0.380461 9 1 0 -1.515421 -2.632108 0.113395 10 6 0 0.736127 -1.150458 0.592433 11 6 0 0.290781 1.654803 0.448935 12 1 0 -2.340555 2.275827 -0.075824 13 1 0 -4.202797 0.680988 -0.472932 14 1 0 0.678369 1.636999 1.485366 15 8 0 1.336074 1.294823 -0.461212 16 8 0 3.199729 -0.312983 0.314430 17 16 0 1.963816 -0.270977 -0.465341 18 1 0 0.069824 2.703279 0.163903 19 1 0 0.994831 -1.003060 1.662132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424975 1.403236 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422362 2.802784 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804123 2.422527 1.397286 7 H 4.048711 2.659080 2.168960 3.432266 4.594949 8 H 1.089372 2.156462 3.411441 3.887874 3.408577 9 H 2.156198 1.088247 2.164288 3.419783 3.891019 10 C 3.791170 2.514805 1.481696 2.493173 3.780627 11 C 4.300275 3.793849 2.501219 1.502873 2.534219 12 H 3.408875 3.892180 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892731 3.408728 2.157923 14 H 4.847455 4.220960 2.901046 2.180726 3.242777 15 O 4.920459 4.194052 2.881765 2.391101 3.521057 16 O 6.237651 5.052201 3.849442 4.202892 5.577565 17 S 5.005289 3.912019 2.737307 3.090974 4.398336 18 H 4.860816 4.612167 3.443572 2.194336 2.691780 19 H 4.381876 3.168924 2.147514 2.907247 4.201797 6 7 8 9 10 6 C 0.000000 7 H 4.839170 0.000000 8 H 2.159655 4.737237 0.000000 9 H 3.409197 2.425202 2.480691 0.000000 10 C 4.285617 1.104964 4.668776 2.737559 0.000000 11 C 3.811600 3.931708 5.389549 4.663964 2.844014 12 H 2.157864 5.552400 4.306805 4.980409 4.653168 13 H 1.088614 5.908771 2.486541 4.306086 5.374213 14 H 4.457606 4.019547 5.918708 4.992023 2.927556 15 O 4.651551 3.671432 5.970786 4.886919 2.729378 16 O 6.459124 3.032875 7.171623 5.258459 2.616866 17 S 5.204794 2.424345 5.944362 4.244404 1.843799 18 H 4.079231 5.008228 5.931340 5.566139 3.934322 19 H 4.797744 1.752442 5.256899 3.369532 1.110365 11 12 13 14 15 11 C 0.000000 12 H 2.754083 0.000000 13 H 4.689393 2.483778 0.000000 14 H 1.106676 3.458225 5.345529 0.000000 15 O 1.431988 3.824722 5.572794 2.082985 0.000000 16 O 3.514577 6.127723 7.510347 3.395700 2.580672 17 S 2.709904 5.016528 6.239665 3.016290 1.686952 18 H 1.108768 2.459698 4.769750 1.803758 1.994469 19 H 3.005290 4.989628 5.865992 2.664828 3.147269 16 17 18 19 16 O 0.000000 17 S 1.461947 0.000000 18 H 4.349345 3.581809 0.000000 19 H 2.674711 2.449698 4.103325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912906 0.6959700 0.5721332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652808680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783294411861E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099915 0.000070566 0.000149302 2 6 -0.000104424 0.000022452 -0.000164173 3 6 -0.000011116 -0.000041951 -0.000240840 4 6 -0.000006306 -0.000034335 -0.000084512 5 6 -0.000011191 0.000009068 0.000230190 6 6 -0.000096403 0.000071496 0.000355504 7 1 -0.000008644 0.000018692 -0.000057456 8 1 -0.000009588 0.000009892 0.000019975 9 1 -0.000012971 0.000007201 -0.000027490 10 6 0.000002727 -0.000184441 -0.000373818 11 6 0.000054272 -0.000063665 -0.000243819 12 1 0.000003783 -0.000003641 0.000032286 13 1 0.000005253 0.000003524 0.000055249 14 1 0.000013428 -0.000001823 -0.000027803 15 8 -0.000080765 -0.000205771 -0.000468857 16 8 -0.000286163 0.000380172 0.000722310 17 16 0.000657155 -0.000003663 0.000202642 18 1 0.000004282 -0.000006397 -0.000022192 19 1 -0.000013413 -0.000047378 -0.000056498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722310 RMS 0.000191229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028016120 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.10218 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973781 -1.069914 -0.197781 2 6 0 -1.693094 -1.558463 0.069025 3 6 0 -0.633815 -0.666286 0.295839 4 6 0 -0.872208 0.722537 0.251787 5 6 0 -2.157808 1.203769 -0.020136 6 6 0 -3.207682 0.308948 -0.242035 7 1 0 0.854122 -2.240176 0.401481 8 1 0 -3.793505 -1.765607 -0.373220 9 1 0 -1.518662 -2.632095 0.103405 10 6 0 0.735459 -1.156154 0.580187 11 6 0 0.292584 1.653037 0.441212 12 1 0 -2.340716 2.276838 -0.063950 13 1 0 -4.207160 0.685049 -0.453338 14 1 0 0.683850 1.636620 1.476270 15 8 0 1.333966 1.290325 -0.472496 16 8 0 3.195727 -0.304005 0.333471 17 16 0 1.970570 -0.271014 -0.463973 18 1 0 0.071289 2.701183 0.155301 19 1 0 0.992118 -1.019920 1.652075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425286 1.403387 0.000000 4 C 2.798499 2.431093 1.409824 0.000000 5 C 2.422189 2.802468 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804493 2.422675 1.397204 7 H 4.047403 2.657738 2.168466 3.432243 4.594588 8 H 1.089365 2.156435 3.411713 3.887861 3.408425 9 H 2.156037 1.088254 2.164345 3.419573 3.890710 10 C 3.790927 2.514162 1.481801 2.494378 3.781615 11 C 4.300222 3.794097 2.501721 1.502815 2.533595 12 H 3.408728 3.891866 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893092 3.408887 2.157911 14 H 4.848302 4.223595 2.903969 2.180877 3.240619 15 O 4.919642 4.191888 2.879380 2.390434 3.522017 16 O 6.239525 5.054124 3.846824 4.196256 5.573038 17 S 5.015546 3.919700 2.741601 3.095294 4.406300 18 H 4.859865 4.611407 3.443366 2.194205 2.691078 19 H 4.376393 3.163296 2.146647 2.910786 4.202751 6 7 8 9 10 6 C 0.000000 7 H 4.838429 0.000000 8 H 2.159670 4.735590 0.000000 9 H 3.409084 2.423336 2.480500 0.000000 10 C 4.286132 1.105043 4.668182 2.736199 0.000000 11 C 3.811202 3.933701 5.389485 4.664449 2.847280 12 H 2.157761 5.552209 4.306692 4.980101 4.654374 13 H 1.088604 5.907981 2.486613 4.305976 5.374726 14 H 4.456378 4.026625 5.919668 4.995773 2.933464 15 O 4.652180 3.668586 5.969885 4.884110 2.729764 16 O 6.458372 3.039160 7.175309 5.262927 2.615329 17 S 5.215353 2.423440 5.955384 4.251043 1.843703 18 H 4.078274 5.009038 5.930276 5.565474 3.937092 19 H 4.794983 1.752727 5.249767 3.361771 1.110575 11 12 13 14 15 11 C 0.000000 12 H 2.752924 0.000000 13 H 4.688808 2.483753 0.000000 14 H 1.106663 3.454006 5.343300 0.000000 15 O 1.432096 3.826670 5.574119 2.083330 0.000000 16 O 3.502836 6.121348 7.509996 3.373654 2.580238 17 S 2.708684 5.023819 6.251281 3.009860 1.686155 18 H 1.108751 2.458843 4.768686 1.803742 1.994743 19 H 3.016659 4.992108 5.862779 2.680138 3.157198 16 17 18 19 16 O 0.000000 17 S 1.462195 0.000000 18 H 4.338780 3.581162 0.000000 19 H 2.665922 2.448650 4.115199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957610 0.6951237 0.5715360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615129357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784254316300E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086781 0.000064377 0.000138345 2 6 -0.000096772 0.000021951 -0.000149799 3 6 -0.000009119 -0.000038173 -0.000220755 4 6 -0.000005768 -0.000031205 -0.000079325 5 6 -0.000004636 0.000005918 0.000211216 6 6 -0.000083181 0.000063593 0.000327059 7 1 -0.000008029 0.000021136 -0.000052947 8 1 -0.000008116 0.000009080 0.000018506 9 1 -0.000012276 0.000007268 -0.000025124 10 6 0.000005279 -0.000171514 -0.000345096 11 6 0.000049757 -0.000057558 -0.000226919 12 1 0.000004286 -0.000004047 0.000029623 13 1 0.000006827 0.000002411 0.000050977 14 1 0.000011984 -0.000001124 -0.000025862 15 8 -0.000066909 -0.000190084 -0.000425012 16 8 -0.000288884 0.000350050 0.000650456 17 16 0.000601461 -0.000001795 0.000201778 18 1 0.000003902 -0.000006021 -0.000021076 19 1 -0.000013024 -0.000044262 -0.000056045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650456 RMS 0.000175553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031015612 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.37136 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977512 -1.067804 -0.193083 2 6 0 -1.695591 -1.558153 0.064013 3 6 0 -0.634010 -0.667780 0.288074 4 6 0 -0.871506 0.721261 0.249165 5 6 0 -2.158536 1.204415 -0.012940 6 6 0 -3.210707 0.311399 -0.230671 7 1 0 0.851346 -2.244391 0.378292 8 1 0 -3.798831 -1.762262 -0.365893 9 1 0 -1.521913 -2.632061 0.093485 10 6 0 0.734808 -1.161896 0.567809 11 6 0 0.294397 1.651324 0.433383 12 1 0 -2.340710 2.277791 -0.052109 13 1 0 -4.211310 0.689038 -0.433692 14 1 0 0.689212 1.636475 1.467108 15 8 0 1.332021 1.285836 -0.483650 16 8 0 3.191318 -0.294997 0.352426 17 16 0 1.977228 -0.271026 -0.462529 18 1 0 0.072730 2.699087 0.146412 19 1 0 0.989397 -1.037077 1.641796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425600 1.403539 0.000000 4 C 2.798500 2.430870 1.409735 0.000000 5 C 2.422014 2.802146 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804863 2.422827 1.397122 7 H 4.046107 2.656422 2.167976 3.432198 4.594204 8 H 1.089357 2.156409 3.411987 3.887854 3.408271 9 H 2.155874 1.088261 2.164403 3.419362 3.890394 10 C 3.790664 2.513497 1.481912 2.495608 3.782609 11 C 4.300175 3.794368 2.502259 1.502759 2.532945 12 H 3.408577 3.891546 3.421248 2.161507 1.089430 13 H 2.160241 3.409754 3.893453 3.409050 2.157899 14 H 4.849147 4.226299 2.906996 2.181019 3.238346 15 O 4.918957 4.189826 2.877056 2.389831 3.523093 16 O 6.240936 5.055752 3.843988 4.189270 5.568004 17 S 5.025625 3.927281 2.745793 3.099423 4.414022 18 H 4.858879 4.610623 3.443158 2.194068 2.690350 19 H 4.370823 3.157543 2.145785 2.914470 4.203798 6 7 8 9 10 6 C 0.000000 7 H 4.837682 0.000000 8 H 2.159685 4.733962 0.000000 9 H 3.408967 2.421520 2.480309 0.000000 10 C 4.286637 1.105121 4.667560 2.734804 0.000000 11 C 3.810790 3.935711 5.389427 4.664966 2.850657 12 H 2.157656 5.551990 4.306577 4.979787 4.655594 13 H 1.088593 5.907182 2.486686 4.305865 5.375225 14 H 4.455070 4.033971 5.920627 4.999631 2.939677 15 O 4.652946 3.665582 5.969121 4.881388 2.730133 16 O 6.457062 3.045698 7.178512 5.267207 2.613876 17 S 5.225671 2.422552 5.966236 4.257655 1.843598 18 H 4.077279 5.009788 5.929171 5.564784 3.939938 19 H 4.792222 1.753028 5.242502 3.353791 1.110785 11 12 13 14 15 11 C 0.000000 12 H 2.751718 0.000000 13 H 4.688199 2.483724 0.000000 14 H 1.106656 3.449599 5.340954 0.000000 15 O 1.432199 3.828728 5.575588 2.083653 0.000000 16 O 3.490970 6.114427 7.509008 3.351662 2.579737 17 S 2.707398 5.030854 6.262631 3.003505 1.685395 18 H 1.108735 2.457965 4.767580 1.803727 1.995011 19 H 3.028331 4.994725 5.859563 2.696017 3.167150 16 17 18 19 16 O 0.000000 17 S 1.462444 0.000000 18 H 4.328114 3.580431 0.000000 19 H 2.657370 2.447616 4.127393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999426 0.6943290 0.5709838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592303972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000126 -0.000158 -0.000260 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785131414899E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074421 0.000058072 0.000128049 2 6 -0.000089508 0.000021402 -0.000135124 3 6 -0.000007366 -0.000034573 -0.000201006 4 6 -0.000005725 -0.000028073 -0.000074440 5 6 0.000001091 0.000002845 0.000191655 6 6 -0.000070940 0.000055955 0.000298613 7 1 -0.000007425 0.000023742 -0.000048370 8 1 -0.000006681 0.000008279 0.000017158 9 1 -0.000011593 0.000007284 -0.000022706 10 6 0.000007720 -0.000158536 -0.000316615 11 6 0.000044923 -0.000051588 -0.000209512 12 1 0.000004697 -0.000004394 0.000026881 13 1 0.000008297 0.000001346 0.000046705 14 1 0.000010524 -0.000000514 -0.000023843 15 8 -0.000053496 -0.000173655 -0.000381421 16 8 -0.000288617 0.000318717 0.000579626 17 16 0.000547680 0.000000441 0.000199965 18 1 0.000003505 -0.000005651 -0.000019839 19 1 -0.000012665 -0.000041099 -0.000055775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579626 RMS 0.000160076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034660463 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.64054 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981156 -1.065723 -0.188300 2 6 0 -1.698062 -1.557842 0.059067 3 6 0 -0.634175 -0.669270 0.280287 4 6 0 -0.870729 0.719974 0.246462 5 6 0 -2.159132 1.205016 -0.005787 6 6 0 -3.213583 0.313795 -0.219275 7 1 0 0.848574 -2.248488 0.354681 8 1 0 -3.804062 -1.758952 -0.358426 9 1 0 -1.525179 -2.632008 0.083676 10 6 0 0.734173 -1.167686 0.555276 11 6 0 0.296211 1.649671 0.425448 12 1 0 -2.340536 2.278684 -0.040345 13 1 0 -4.215250 0.692949 -0.413998 14 1 0 0.694425 1.636567 1.457891 15 8 0 1.330258 1.281376 -0.494649 16 8 0 3.186506 -0.285989 0.371294 17 16 0 1.983795 -0.271002 -0.461008 18 1 0 0.074136 2.696993 0.137237 19 1 0 0.986666 -1.054556 1.631266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425916 1.403693 0.000000 4 C 2.798506 2.430646 1.409646 0.000000 5 C 2.421836 2.801816 2.433162 1.399599 0.000000 6 C 1.399305 2.424315 2.805232 2.422985 1.397039 7 H 4.044823 2.655133 2.167489 3.432125 4.593791 8 H 1.089350 2.156382 3.412264 3.887854 3.408116 9 H 2.155711 1.088268 2.164460 3.419151 3.890071 10 C 3.790379 2.512809 1.482030 2.496865 3.783611 11 C 4.300138 3.794667 2.502834 1.502704 2.532269 12 H 3.408423 3.891219 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893812 3.409217 2.157886 14 H 4.849971 4.229060 2.910123 2.181149 3.235951 15 O 4.918437 4.187897 2.874812 2.389301 3.524296 16 O 6.241890 5.057084 3.840936 4.181949 5.562475 17 S 5.035543 3.934781 2.749891 3.103361 4.421504 18 H 4.857862 4.609817 3.442949 2.193924 2.689598 19 H 4.365153 3.151646 2.144928 2.918314 4.204956 6 7 8 9 10 6 C 0.000000 7 H 4.836925 0.000000 8 H 2.159701 4.732355 0.000000 9 H 3.408848 2.419759 2.480118 0.000000 10 C 4.287131 1.105197 4.666907 2.733372 0.000000 11 C 3.810365 3.937735 5.389379 4.665517 2.854149 12 H 2.157549 5.551735 4.306459 4.979467 4.656830 13 H 1.088583 5.906372 2.486762 4.305752 5.375709 14 H 4.453666 4.041595 5.921566 5.003583 2.946205 15 O 4.653873 3.662420 5.968534 4.878787 2.730488 16 O 6.455204 3.052476 7.181236 5.271291 2.612504 17 S 5.235758 2.421678 5.976939 4.264262 1.843483 18 H 4.076252 5.010471 5.928031 5.564075 3.942860 19 H 4.789466 1.753344 5.235086 3.345559 1.110993 11 12 13 14 15 11 C 0.000000 12 H 2.750464 0.000000 13 H 4.687565 2.483692 0.000000 14 H 1.106655 3.444998 5.338473 0.000000 15 O 1.432297 3.830893 5.577223 2.083952 0.000000 16 O 3.479011 6.106979 7.507397 3.329772 2.579176 17 S 2.706054 5.037628 6.273721 2.997243 1.684672 18 H 1.108723 2.457063 4.766434 1.803715 1.995268 19 H 3.040324 4.997504 5.856348 2.712490 3.177129 16 17 18 19 16 O 0.000000 17 S 1.462692 0.000000 18 H 4.317385 3.579622 0.000000 19 H 2.649060 2.446596 4.139922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038301 0.6935837 0.5704733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582078327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785926367024E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062728 0.000051724 0.000118113 2 6 -0.000082529 0.000020828 -0.000120397 3 6 -0.000005802 -0.000031124 -0.000181504 4 6 -0.000006142 -0.000024933 -0.000069635 5 6 0.000006010 -0.000000077 0.000171872 6 6 -0.000059605 0.000048637 0.000270202 7 1 -0.000006838 0.000026494 -0.000043695 8 1 -0.000005279 0.000007493 0.000015881 9 1 -0.000010910 0.000007247 -0.000020276 10 6 0.000010061 -0.000145519 -0.000288164 11 6 0.000039907 -0.000045797 -0.000191648 12 1 0.000005017 -0.000004681 0.000024107 13 1 0.000009658 0.000000335 0.000042434 14 1 0.000009084 0.000000008 -0.000021774 15 8 -0.000040875 -0.000156840 -0.000338596 16 8 -0.000285450 0.000286623 0.000510017 17 16 0.000495648 0.000002741 0.000197211 18 1 0.000003107 -0.000005291 -0.000018487 19 1 -0.000012332 -0.000037867 -0.000055660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510017 RMS 0.000144850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039130007 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.90972 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984718 -1.063677 -0.183410 2 6 0 -1.700511 -1.557531 0.054204 3 6 0 -0.634312 -0.670756 0.272469 4 6 0 -0.869880 0.718677 0.243664 5 6 0 -2.159598 1.205569 0.001302 6 6 0 -3.216313 0.316134 -0.207851 7 1 0 0.845807 -2.252454 0.330605 8 1 0 -3.809207 -1.755685 -0.350773 9 1 0 -1.528466 -2.631939 0.074009 10 6 0 0.733554 -1.173520 0.542566 11 6 0 0.298017 1.648081 0.417410 12 1 0 -2.340197 2.279514 -0.028694 13 1 0 -4.218985 0.696776 -0.394263 14 1 0 0.699466 1.636899 1.448629 15 8 0 1.328688 1.276964 -0.505477 16 8 0 3.181294 -0.277009 0.390075 17 16 0 1.990275 -0.270935 -0.459410 18 1 0 0.075496 2.694906 0.127782 19 1 0 0.983926 -1.072376 1.620457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426236 1.403848 0.000000 4 C 2.798521 2.430424 1.409555 0.000000 5 C 2.421656 2.801478 2.433234 1.399706 0.000000 6 C 1.399326 2.424242 2.805600 2.423150 1.396956 7 H 4.043553 2.653874 2.167002 3.432019 4.593346 8 H 1.089342 2.156356 3.412544 3.887861 3.407959 9 H 2.155546 1.088276 2.164517 3.418939 3.889740 10 C 3.790072 2.512097 1.482154 2.498149 3.784622 11 C 4.300112 3.794993 2.503447 1.502651 2.531568 12 H 3.408266 3.890885 3.421234 2.161533 1.089438 13 H 2.160340 3.409653 3.894170 3.409390 2.157873 14 H 4.850759 4.231865 2.913346 2.181265 3.233427 15 O 4.918109 4.186126 2.872661 2.388848 3.525630 16 O 6.242390 5.058119 3.837671 4.174307 5.556466 17 S 5.045311 3.942211 2.753899 3.107109 4.428743 18 H 4.856819 4.608994 3.442738 2.193774 2.688823 19 H 4.359375 3.145588 2.144077 2.922333 4.206239 6 7 8 9 10 6 C 0.000000 7 H 4.836155 0.000000 8 H 2.159718 4.730772 0.000000 9 H 3.408725 2.418061 2.479927 0.000000 10 C 4.287615 1.105272 4.666224 2.731897 0.000000 11 C 3.809927 3.939769 5.389342 4.666104 2.857759 12 H 2.157438 5.551437 4.306339 4.979139 4.658082 13 H 1.088572 5.905549 2.486840 4.305637 5.376179 14 H 4.452153 4.049501 5.922465 5.007617 2.953060 15 O 4.654977 3.659098 5.968153 4.876336 2.730833 16 O 6.452807 3.059481 7.183484 5.275171 2.611210 17 S 5.245616 2.420815 5.987509 4.270879 1.843356 18 H 4.075194 5.011077 5.926861 5.563349 3.945860 19 H 4.786720 1.753676 5.227503 3.337042 1.111200 11 12 13 14 15 11 C 0.000000 12 H 2.749162 0.000000 13 H 4.686907 2.483656 0.000000 14 H 1.106661 3.440201 5.335845 0.000000 15 O 1.432387 3.833165 5.579038 2.084227 0.000000 16 O 3.466988 6.099020 7.505170 3.308029 2.578564 17 S 2.704658 5.044135 6.284554 2.991092 1.683987 18 H 1.108713 2.456137 4.765252 1.803705 1.995512 19 H 3.052651 5.000467 5.853143 2.729581 3.187139 16 17 18 19 16 O 0.000000 17 S 1.462938 0.000000 18 H 4.306630 3.578741 0.000000 19 H 2.640999 2.445586 4.152799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074170 0.6928861 0.5700022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582592328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786640061109E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051624 0.000045411 0.000108267 2 6 -0.000075757 0.000020244 -0.000105825 3 6 -0.000004407 -0.000027828 -0.000162190 4 6 -0.000006968 -0.000021773 -0.000064721 5 6 0.000010147 -0.000002804 0.000152166 6 6 -0.000049134 0.000041688 0.000241908 7 1 -0.000006267 0.000029382 -0.000038890 8 1 -0.000003906 0.000006726 0.000014632 9 1 -0.000010221 0.000007166 -0.000017863 10 6 0.000012313 -0.000132490 -0.000259621 11 6 0.000034822 -0.000040226 -0.000173411 12 1 0.000005247 -0.000004909 0.000021342 13 1 0.000010904 -0.000000614 0.000038179 14 1 0.000007690 0.000000437 -0.000019686 15 8 -0.000029307 -0.000139953 -0.000296940 16 8 -0.000279548 0.000254212 0.000441794 17 16 0.000445317 0.000004826 0.000193567 18 1 0.000002719 -0.000004945 -0.000017026 19 1 -0.000012020 -0.000034550 -0.000055682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445317 RMS 0.000129938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044693961 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.17890 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988199 -1.061671 -0.178394 2 6 0 -1.702940 -1.557222 0.049442 3 6 0 -0.634421 -0.672237 0.264619 4 6 0 -0.868962 0.717370 0.240762 5 6 0 -2.159938 1.206073 0.008309 6 6 0 -3.218899 0.318411 -0.196404 7 1 0 0.843045 -2.256273 0.306031 8 1 0 -3.814267 -1.752467 -0.342899 9 1 0 -1.531772 -2.631855 0.064517 10 6 0 0.732951 -1.179397 0.529662 11 6 0 0.299809 1.646557 0.409275 12 1 0 -2.339696 2.280280 -0.017187 13 1 0 -4.222516 0.700512 -0.374499 14 1 0 0.704315 1.637472 1.439331 15 8 0 1.327320 1.272614 -0.516120 16 8 0 3.175686 -0.268085 0.408764 17 16 0 1.996671 -0.270818 -0.457735 18 1 0 0.076800 2.692828 0.118052 19 1 0 0.981178 -1.090557 1.609344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426559 1.404005 0.000000 4 C 2.798543 2.430204 1.409463 0.000000 5 C 2.421474 2.801132 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805967 2.423322 1.396872 7 H 4.042297 2.652649 2.166516 3.431877 4.592862 8 H 1.089335 2.156329 3.412828 3.887876 3.407801 9 H 2.155380 1.088284 2.164575 3.418726 3.889401 10 C 3.789743 2.511359 1.482284 2.499462 3.785641 11 C 4.300098 3.795349 2.504099 1.502601 2.530840 12 H 3.408105 3.890542 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894526 3.409568 2.157860 14 H 4.851501 4.234706 2.916662 2.181365 3.230770 15 O 4.917993 4.184532 2.870615 2.388477 3.527098 16 O 6.242436 5.058851 3.834193 4.166356 5.549990 17 S 5.054939 3.949580 2.757821 3.110669 4.435741 18 H 4.855756 4.608157 3.442525 2.193618 2.688026 19 H 4.353481 3.139356 2.143231 2.926540 4.207664 6 7 8 9 10 6 C 0.000000 7 H 4.835372 0.000000 8 H 2.159736 4.729216 0.000000 9 H 3.408599 2.416433 2.479737 0.000000 10 C 4.288090 1.105347 4.665508 2.730378 0.000000 11 C 3.809478 3.941807 5.389318 4.666728 2.861489 12 H 2.157324 5.551092 4.306216 4.978804 4.659353 13 H 1.088561 5.904710 2.486920 4.305521 5.376636 14 H 4.450524 4.057692 5.923311 5.011722 2.960248 15 O 4.656268 3.655612 5.968002 4.874057 2.731171 16 O 6.449878 3.066702 7.185251 5.278833 2.609993 17 S 5.255250 2.419963 5.997955 4.277517 1.843219 18 H 4.074110 5.011593 5.925667 5.562610 3.948935 19 H 4.783990 1.754024 5.219739 3.328215 1.111406 11 12 13 14 15 11 C 0.000000 12 H 2.747810 0.000000 13 H 4.686226 2.483615 0.000000 14 H 1.106673 3.435208 5.333060 0.000000 15 O 1.432469 3.835536 5.581042 2.084477 0.000000 16 O 3.454928 6.090570 7.502338 3.286471 2.577910 17 S 2.703215 5.050373 6.295132 2.985065 1.683337 18 H 1.108706 2.455186 4.764037 1.803699 1.995741 19 H 3.065326 5.003634 5.849956 2.747307 3.197185 16 17 18 19 16 O 0.000000 17 S 1.463183 0.000000 18 H 4.295884 3.577798 0.000000 19 H 2.633195 2.444588 4.166036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106970 0.6922349 0.5695685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592361378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787273623994E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041053 0.000039190 0.000098325 2 6 -0.000069164 0.000019660 -0.000091599 3 6 -0.000003142 -0.000024664 -0.000143039 4 6 -0.000008139 -0.000018616 -0.000059553 5 6 0.000013512 -0.000005298 0.000132780 6 6 -0.000039489 0.000035158 0.000213837 7 1 -0.000005714 0.000032389 -0.000033936 8 1 -0.000002561 0.000005985 0.000013373 9 1 -0.000009523 0.000007046 -0.000015507 10 6 0.000014471 -0.000119489 -0.000230895 11 6 0.000029760 -0.000034921 -0.000154892 12 1 0.000005389 -0.000005081 0.000018620 13 1 0.000012034 -0.000001498 0.000033952 14 1 0.000006365 0.000000775 -0.000017606 15 8 -0.000018975 -0.000123265 -0.000256778 16 8 -0.000271052 0.000221902 0.000375144 17 16 0.000396659 0.000006479 0.000189063 18 1 0.000002350 -0.000004619 -0.000015467 19 1 -0.000011727 -0.000031135 -0.000055824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396659 RMS 0.000115408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051735670 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.44808 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991600 -1.059708 -0.173238 2 6 0 -1.705348 -1.556917 0.044795 3 6 0 -0.634505 -0.673710 0.256735 4 6 0 -0.867978 0.716055 0.237749 5 6 0 -2.160153 1.206527 0.015219 6 6 0 -3.221342 0.320622 -0.184939 7 1 0 0.840287 -2.259926 0.280931 8 1 0 -3.819244 -1.749306 -0.334777 9 1 0 -1.535098 -2.631760 0.055226 10 6 0 0.732363 -1.185312 0.516549 11 6 0 0.301581 1.645104 0.401045 12 1 0 -2.339037 2.280981 -0.005852 13 1 0 -4.225842 0.704155 -0.354716 14 1 0 0.708959 1.638289 1.430007 15 8 0 1.326160 1.268342 -0.526568 16 8 0 3.169685 -0.259240 0.427361 17 16 0 2.002983 -0.270646 -0.455982 18 1 0 0.078042 2.690764 0.108053 19 1 0 0.978424 -1.109109 1.597903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426885 1.404165 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800776 2.433357 1.399928 0.000000 6 C 1.399367 2.424081 2.806332 2.423500 1.396787 7 H 4.041058 2.651460 2.166028 3.431690 4.592335 8 H 1.089327 2.156303 3.413116 3.887899 3.407642 9 H 2.155213 1.088293 2.164632 3.418513 3.889054 10 C 3.789391 2.510594 1.482419 2.500804 3.786671 11 C 4.300099 3.795736 2.504791 1.502552 2.530088 12 H 3.407941 3.890191 3.421196 2.161561 1.089447 13 H 2.160439 3.409537 3.894880 3.409752 2.157846 14 H 4.852187 4.237574 2.920068 2.181450 3.227979 15 O 4.918101 4.183132 2.868682 2.388189 3.528702 16 O 6.242027 5.059276 3.830503 4.158110 5.543059 17 S 5.064428 3.956892 2.761661 3.114043 4.442497 18 H 4.854675 4.607307 3.442312 2.193456 2.687209 19 H 4.347467 3.132939 2.142391 2.930946 4.209243 6 7 8 9 10 6 C 0.000000 7 H 4.834573 0.000000 8 H 2.159754 4.727691 0.000000 9 H 3.408468 2.414883 2.479546 0.000000 10 C 4.288555 1.105422 4.664759 2.728811 0.000000 11 C 3.809017 3.943841 5.389308 4.667391 2.865339 12 H 2.157207 5.550692 4.306091 4.978461 4.660642 13 H 1.088550 5.903853 2.487004 4.305401 5.377080 14 H 4.448771 4.066165 5.924093 5.015888 2.967773 15 O 4.657753 3.651959 5.968096 4.871969 2.731503 16 O 6.446423 3.074131 7.186535 5.282265 2.608851 17 S 5.264659 2.419119 6.008282 4.284182 1.843070 18 H 4.073003 5.012009 5.924454 5.561858 3.952084 19 H 4.781285 1.754387 5.211787 3.319052 1.111610 11 12 13 14 15 11 C 0.000000 12 H 2.746409 0.000000 13 H 4.685522 2.483570 0.000000 14 H 1.106692 3.430018 5.330113 0.000000 15 O 1.432543 3.838001 5.583240 2.084703 0.000000 16 O 3.442853 6.081645 7.498906 3.265132 2.577222 17 S 2.701733 5.056338 6.305455 2.979175 1.682723 18 H 1.108701 2.454214 4.762792 1.803696 1.995953 19 H 3.078356 5.007024 5.846796 2.765682 3.207269 16 17 18 19 16 O 0.000000 17 S 1.463426 0.000000 18 H 4.285176 3.576798 0.000000 19 H 2.625656 2.443601 4.179638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136635 0.6916293 0.5691708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610241868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787828424222E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031006 0.000033136 0.000088143 2 6 -0.000062710 0.000019089 -0.000077881 3 6 -0.000001992 -0.000021654 -0.000124067 4 6 -0.000009610 -0.000015459 -0.000054057 5 6 0.000016153 -0.000007535 0.000113933 6 6 -0.000030656 0.000029063 0.000186099 7 1 -0.000005180 0.000035497 -0.000028818 8 1 -0.000001247 0.000005276 0.000012082 9 1 -0.000008813 0.000006893 -0.000013231 10 6 0.000016530 -0.000106574 -0.000201947 11 6 0.000024807 -0.000029917 -0.000136201 12 1 0.000005447 -0.000005200 0.000015975 13 1 0.000013043 -0.000002313 0.000029772 14 1 0.000005120 0.000001019 -0.000015556 15 8 -0.000010004 -0.000107009 -0.000218350 16 8 -0.000260136 0.000190075 0.000310250 17 16 0.000349699 0.000007541 0.000183742 18 1 0.000002009 -0.000004317 -0.000013819 19 1 -0.000011453 -0.000027614 -0.000056067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349699 RMS 0.000101340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060828420 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.71726 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994921 -1.057793 -0.167933 2 6 0 -1.707736 -1.556618 0.040277 3 6 0 -0.634562 -0.675174 0.248819 4 6 0 -0.866932 0.714735 0.234621 5 6 0 -2.160247 1.206931 0.022022 6 6 0 -3.223642 0.322765 -0.173463 7 1 0 0.837534 -2.263394 0.255283 8 1 0 -3.824134 -1.746207 -0.326387 9 1 0 -1.538440 -2.631655 0.046160 10 6 0 0.731792 -1.191260 0.503218 11 6 0 0.303328 1.643725 0.392725 12 1 0 -2.338223 2.281618 0.005291 13 1 0 -4.228964 0.707699 -0.334929 14 1 0 0.713388 1.639351 1.420662 15 8 0 1.325211 1.264158 -0.536816 16 8 0 3.163294 -0.250496 0.445862 17 16 0 2.009213 -0.270415 -0.454151 18 1 0 0.079215 2.688715 0.097793 19 1 0 0.975667 -1.128044 1.586110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427215 1.404327 0.000000 4 C 2.798614 2.429767 1.409271 0.000000 5 C 2.421103 2.800411 2.433407 1.400043 0.000000 6 C 1.399387 2.423992 2.806696 2.423687 1.396701 7 H 4.039838 2.650313 2.165537 3.431455 4.591760 8 H 1.089320 2.156277 3.413407 3.887932 3.407483 9 H 2.155044 1.088302 2.164691 3.418299 3.888698 10 C 3.789016 2.509800 1.482560 2.502175 3.787712 11 C 4.300114 3.796155 2.505521 1.502507 2.529310 12 H 3.407774 3.889832 3.421167 2.161576 1.089453 13 H 2.160489 3.409472 3.895232 3.409941 2.157832 14 H 4.852811 4.240463 2.923562 2.181518 3.225052 15 O 4.918442 4.181935 2.866870 2.387985 3.530438 16 O 6.241160 5.059386 3.826602 4.149580 5.535686 17 S 5.073779 3.964150 2.765419 3.117232 4.449010 18 H 4.853580 4.606446 3.442097 2.193287 2.686375 19 H 4.341332 3.126328 2.141559 2.935562 4.210990 6 7 8 9 10 6 C 0.000000 7 H 4.833756 0.000000 8 H 2.159774 4.726201 0.000000 9 H 3.408334 2.413421 2.479356 0.000000 10 C 4.289012 1.105497 4.663976 2.727195 0.000000 11 C 3.808546 3.945864 5.389314 4.668093 2.869308 12 H 2.157087 5.550231 4.305964 4.978110 4.661953 13 H 1.088539 5.902978 2.487090 4.305280 5.377512 14 H 4.446891 4.074916 5.924804 5.020108 2.975635 15 O 4.659432 3.648133 5.968445 4.870084 2.731830 16 O 6.442448 3.081759 7.187327 5.285450 2.607782 17 S 5.273843 2.418283 6.018491 4.290875 1.842909 18 H 4.071874 5.012308 5.923225 5.561098 3.955304 19 H 4.778612 1.754766 5.203639 3.309535 1.111812 11 12 13 14 15 11 C 0.000000 12 H 2.744960 0.000000 13 H 4.684794 2.483521 0.000000 14 H 1.106718 3.424633 5.327000 0.000000 15 O 1.432607 3.840554 5.585631 2.084903 0.000000 16 O 3.430787 6.072264 7.494882 3.244040 2.576505 17 S 2.700217 5.062031 6.315519 2.973431 1.682144 18 H 1.108700 2.453220 4.761521 1.803697 1.996146 19 H 3.091748 5.010653 5.843674 2.784715 3.217394 16 17 18 19 16 O 0.000000 17 S 1.463667 0.000000 18 H 4.274536 3.575750 0.000000 19 H 2.618391 2.442623 4.193609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163105 0.6910690 0.5688083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635396315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788306068869E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021493 0.000027313 0.000077644 2 6 -0.000056384 0.000018540 -0.000064815 3 6 -0.000000944 -0.000018814 -0.000105310 4 6 -0.000011335 -0.000012316 -0.000048202 5 6 0.000018116 -0.000009500 0.000095802 6 6 -0.000022623 0.000023419 0.000158810 7 1 -0.000004666 0.000038684 -0.000023529 8 1 0.000000030 0.000004604 0.000010741 9 1 -0.000008096 0.000006716 -0.000011059 10 6 0.000018488 -0.000093812 -0.000172780 11 6 0.000020026 -0.000025255 -0.000117446 12 1 0.000005428 -0.000005271 0.000013433 13 1 0.000013930 -0.000003055 0.000025657 14 1 0.000003967 0.000001170 -0.000013556 15 8 -0.000002464 -0.000091375 -0.000181839 16 8 -0.000246971 0.000159073 0.000247295 17 16 0.000304486 0.000007903 0.000177648 18 1 0.000001701 -0.000004041 -0.000012099 19 1 -0.000011197 -0.000023983 -0.000056395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304486 RMS 0.000087831 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072859173 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.98644 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998157 -1.055929 -0.162471 2 6 0 -1.710099 -1.556325 0.035899 3 6 0 -0.634593 -0.676625 0.240874 4 6 0 -0.865825 0.713412 0.231377 5 6 0 -2.160222 1.207286 0.028708 6 6 0 -3.225799 0.324839 -0.161982 7 1 0 0.834786 -2.266657 0.229071 8 1 0 -3.828933 -1.743178 -0.317717 9 1 0 -1.541793 -2.631543 0.037341 10 6 0 0.731237 -1.197235 0.489660 11 6 0 0.305047 1.642424 0.384320 12 1 0 -2.337260 2.282192 0.016226 13 1 0 -4.231882 0.711142 -0.315154 14 1 0 0.717597 1.640660 1.411304 15 8 0 1.324473 1.260072 -0.546859 16 8 0 3.156517 -0.241873 0.464262 17 16 0 2.015359 -0.270124 -0.452241 18 1 0 0.080314 2.686685 0.087278 19 1 0 0.972910 -1.147364 1.573946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427548 1.404492 0.000000 4 C 2.798665 2.429551 1.409171 0.000000 5 C 2.420914 2.800037 2.433450 1.400160 0.000000 6 C 1.399407 2.423897 2.807057 2.423880 1.396614 7 H 4.038640 2.649212 2.165044 3.431165 4.591132 8 H 1.089312 2.156250 3.413702 3.887975 3.407322 9 H 2.154873 1.088312 2.164749 3.418085 3.888333 10 C 3.788617 2.508977 1.482707 2.503576 3.788764 11 C 4.300145 3.796605 2.506290 1.502463 2.528509 12 H 3.407605 3.889464 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895581 3.410137 2.157817 14 H 4.853369 4.243367 2.927138 2.181569 3.221991 15 O 4.919019 4.180948 2.865181 2.387864 3.532303 16 O 6.239831 5.059173 3.822490 4.140777 5.527882 17 S 5.082991 3.971351 2.769097 3.120240 4.455281 18 H 4.852475 4.605578 3.441880 2.193114 2.685526 19 H 4.335075 3.119516 2.140734 2.940396 4.212915 6 7 8 9 10 6 C 0.000000 7 H 4.832920 0.000000 8 H 2.159796 4.724752 0.000000 9 H 3.408196 2.412059 2.479167 0.000000 10 C 4.289461 1.105573 4.663160 2.725526 0.000000 11 C 3.808064 3.947865 5.389336 4.668833 2.873395 12 H 2.156964 5.549703 4.305835 4.977751 4.663285 13 H 1.088529 5.902083 2.487179 4.305156 5.377934 14 H 4.444883 4.083936 5.925438 5.024374 2.983834 15 O 4.661305 3.644129 5.969055 4.868412 2.732153 16 O 6.437957 3.089579 7.187622 5.288374 2.606788 17 S 5.282799 2.417453 6.028576 4.297594 1.842737 18 H 4.070728 5.012477 5.921986 5.560330 3.958592 19 H 4.775980 1.755159 5.195294 3.299647 1.112012 11 12 13 14 15 11 C 0.000000 12 H 2.743461 0.000000 13 H 4.684044 2.483466 0.000000 14 H 1.106750 3.419058 5.323721 0.000000 15 O 1.432661 3.843186 5.588210 2.085078 0.000000 16 O 3.418749 6.062443 7.490271 3.223220 2.575769 17 S 2.698674 5.067451 6.325321 2.967841 1.681599 18 H 1.108702 2.452208 4.760226 1.803703 1.996319 19 H 3.105506 5.014536 5.840600 2.804411 3.227563 16 17 18 19 16 O 0.000000 17 S 1.463904 0.000000 18 H 4.263988 3.574661 0.000000 19 H 2.611408 2.441656 4.207950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186323 0.6905539 0.5684803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667253217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_ts_pm6_IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788708396773E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012521 0.000021767 0.000066799 2 6 -0.000050205 0.000018017 -0.000052517 3 6 0.000000012 -0.000016152 -0.000086820 4 6 -0.000013256 -0.000009216 -0.000041973 5 6 0.000019438 -0.000011188 0.000078512 6 6 -0.000015385 0.000018239 0.000132083 7 1 -0.000004170 0.000041926 -0.000018068 8 1 0.000001265 0.000003975 0.000009335 9 1 -0.000007371 0.000006517 -0.000009014 10 6 0.000020352 -0.000081264 -0.000143453 11 6 0.000015478 -0.000020968 -0.000098749 12 1 0.000005339 -0.000005298 0.000011003 13 1 0.000014694 -0.000003725 0.000021651 14 1 0.000002909 0.000001227 -0.000011621 15 8 0.000003651 -0.000076555 -0.000147364 16 8 -0.000231719 0.000129185 0.000186484 17 16 0.000261024 0.000007550 0.000170821 18 1 0.000001431 -0.000003796 -0.000010316 19 1 -0.000010965 -0.000020241 -0.000056795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261024 RMS 0.000075001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089281474 at pt 285 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 14.25562 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001358 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25562 2 -0.07510 -13.98644 3 -0.07506 -13.71726 4 -0.07500 -13.44808 5 -0.07494 -13.17890 6 -0.07486 -12.90972 7 -0.07479 -12.64054 8 -0.07470 -12.37136 9 -0.07460 -12.10218 10 -0.07450 -11.83300 11 -0.07438 -11.56382 12 -0.07426 -11.29464 13 -0.07413 -11.02546 14 -0.07400 -10.75629 15 -0.07385 -10.48712 16 -0.07370 -10.21795 17 -0.07353 -9.94879 18 -0.07336 -9.67964 19 -0.07318 -9.41049 20 -0.07298 -9.14136 21 -0.07278 -8.87223 22 -0.07257 -8.60311 23 -0.07234 -8.33400 24 -0.07209 -8.06491 25 -0.07183 -7.79583 26 -0.07155 -7.52679 27 -0.07125 -7.25779 28 -0.07092 -6.98888 29 -0.07056 -6.72006 30 -0.07014 -6.45132 31 -0.06967 -6.18259 32 -0.06911 -5.91383 33 -0.06845 -5.64501 34 -0.06766 -5.37618 35 -0.06673 -5.10746 36 -0.06562 -4.83900 37 -0.06425 -4.57084 38 -0.06252 -4.30271 39 -0.06028 -4.03463 40 -0.05738 -3.76666 41 -0.05363 -3.49828 42 -0.04894 -3.22945 43 -0.04341 -2.96041 44 -0.03728 -2.69129 45 -0.03084 -2.42214 46 -0.02440 -2.15298 47 -0.01829 -1.88383 48 -0.01282 -1.61467 49 -0.00826 -1.34551 50 -0.00477 -1.07637 51 -0.00236 -0.80725 52 -0.00091 -0.53815 53 -0.00019 -0.26911 54 0.00000 0.00000 55 -0.00015 0.26910 56 -0.00050 0.53818 57 -0.00098 0.80730 58 -0.00152 1.07644 59 -0.00207 1.34558 60 -0.00262 1.61472 61 -0.00315 1.88387 62 -0.00365 2.15301 63 -0.00412 2.42217 64 -0.00455 2.69132 65 -0.00494 2.96048 66 -0.00531 3.22964 67 -0.00564 3.49880 68 -0.00595 3.76797 69 -0.00623 4.03714 70 -0.00649 4.30631 71 -0.00673 4.57549 72 -0.00695 4.84466 73 -0.00716 5.11384 74 -0.00734 5.38301 75 -0.00752 5.65219 76 -0.00768 5.92137 77 -0.00784 6.19055 78 -0.00798 6.45973 79 -0.00811 6.72891 80 -0.00823 6.99809 81 -0.00835 7.26727 82 -0.00846 7.53645 83 -0.00856 7.80562 84 -0.00865 8.07480 85 -0.00874 8.34396 86 -0.00882 8.61313 87 -0.00890 8.88229 88 -0.00897 9.15145 89 -0.00904 9.42060 90 -0.00910 9.68976 91 -0.00916 9.95892 92 -0.00922 10.22807 93 -0.00928 10.49723 94 -0.00933 10.76640 95 -0.00938 11.03556 96 -0.00943 11.30472 97 -0.00948 11.57388 98 -0.00952 11.84304 99 -0.00956 12.11219 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998157 -1.055929 -0.162471 2 6 0 -1.710099 -1.556325 0.035899 3 6 0 -0.634593 -0.676625 0.240874 4 6 0 -0.865825 0.713412 0.231377 5 6 0 -2.160222 1.207286 0.028708 6 6 0 -3.225799 0.324839 -0.161982 7 1 0 0.834786 -2.266657 0.229071 8 1 0 -3.828933 -1.743178 -0.317717 9 1 0 -1.541793 -2.631543 0.037341 10 6 0 0.731237 -1.197235 0.489660 11 6 0 0.305047 1.642424 0.384320 12 1 0 -2.337260 2.282192 0.016226 13 1 0 -4.231882 0.711142 -0.315154 14 1 0 0.717597 1.640660 1.411304 15 8 0 1.324473 1.260072 -0.546859 16 8 0 3.156517 -0.241873 0.464262 17 16 0 2.015359 -0.270124 -0.452241 18 1 0 0.080314 2.686685 0.087278 19 1 0 0.972910 -1.147364 1.573946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427548 1.404492 0.000000 4 C 2.798665 2.429551 1.409171 0.000000 5 C 2.420914 2.800037 2.433450 1.400160 0.000000 6 C 1.399407 2.423897 2.807057 2.423880 1.396614 7 H 4.038640 2.649212 2.165044 3.431165 4.591132 8 H 1.089312 2.156250 3.413702 3.887975 3.407322 9 H 2.154873 1.088312 2.164749 3.418085 3.888333 10 C 3.788617 2.508977 1.482707 2.503576 3.788764 11 C 4.300145 3.796605 2.506290 1.502463 2.528509 12 H 3.407605 3.889464 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895581 3.410137 2.157817 14 H 4.853369 4.243367 2.927138 2.181569 3.221991 15 O 4.919019 4.180948 2.865181 2.387864 3.532303 16 O 6.239831 5.059173 3.822490 4.140777 5.527882 17 S 5.082991 3.971351 2.769097 3.120240 4.455281 18 H 4.852475 4.605578 3.441880 2.193114 2.685526 19 H 4.335075 3.119516 2.140734 2.940396 4.212915 6 7 8 9 10 6 C 0.000000 7 H 4.832920 0.000000 8 H 2.159796 4.724752 0.000000 9 H 3.408196 2.412059 2.479167 0.000000 10 C 4.289461 1.105573 4.663160 2.725526 0.000000 11 C 3.808064 3.947865 5.389336 4.668833 2.873395 12 H 2.156964 5.549703 4.305835 4.977751 4.663285 13 H 1.088529 5.902083 2.487179 4.305156 5.377934 14 H 4.444883 4.083936 5.925438 5.024374 2.983834 15 O 4.661305 3.644129 5.969055 4.868412 2.732153 16 O 6.437957 3.089579 7.187622 5.288374 2.606788 17 S 5.282799 2.417453 6.028576 4.297594 1.842737 18 H 4.070728 5.012477 5.921986 5.560330 3.958592 19 H 4.775980 1.755159 5.195294 3.299647 1.112012 11 12 13 14 15 11 C 0.000000 12 H 2.743461 0.000000 13 H 4.684044 2.483466 0.000000 14 H 1.106750 3.419058 5.323721 0.000000 15 O 1.432661 3.843186 5.588210 2.085078 0.000000 16 O 3.418749 6.062443 7.490271 3.223220 2.575769 17 S 2.698674 5.067451 6.325321 2.967841 1.681599 18 H 1.108702 2.452208 4.760226 1.803703 1.996319 19 H 3.105506 5.014536 5.840600 2.804411 3.227563 16 17 18 19 16 O 0.000000 17 S 1.463904 0.000000 18 H 4.263988 3.574661 0.000000 19 H 2.611408 2.441656 4.207950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186323 0.6905539 0.5684803 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907021 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167084 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810687 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018019 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863606 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562158 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699603 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779397 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845719 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.792096 Mulliken charges: 1 1 C -0.110838 2 C -0.206675 3 C 0.092979 4 C -0.102350 5 C -0.123431 6 C -0.167084 7 H 0.189313 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018019 12 H 0.149116 13 H 0.151022 14 H 0.136394 15 O -0.562158 16 O -0.699603 17 S 1.220603 18 H 0.154281 19 H 0.207904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035177 2 C -0.052741 3 C 0.092979 4 C -0.102350 5 C 0.025684 6 C -0.016061 10 C -0.214184 11 C 0.272655 15 O -0.562158 16 O -0.699603 17 S 1.220603 APT charges: 1 1 C -0.110838 2 C -0.206675 3 C 0.092979 4 C -0.102350 5 C -0.123431 6 C -0.167084 7 H 0.189313 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018019 12 H 0.149116 13 H 0.151022 14 H 0.136394 15 O -0.562158 16 O -0.699603 17 S 1.220603 18 H 0.154281 19 H 0.207904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035177 2 C -0.052741 3 C 0.092979 4 C -0.102350 5 C 0.025684 6 C -0.016061 10 C -0.214184 11 C 0.272655 15 O -0.562158 16 O -0.699603 17 S 1.220603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0454 Y= -0.9981 Z= -0.6135 Tot= 4.2116 N-N= 3.410667253217D+02 E-N=-6.103376375674D+02 KE=-3.436848101366D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.621 95.102 11.359 -2.426 30.588 This type of calculation cannot be archived. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:57:15 2018.