Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040924/Gau-58134.inp" -scrdir="/home/scan-user-1/run/10040924/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 58135. 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: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485703.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 -1.56515 -1.55536 0.12494 C -0.58443 -0.60616 0.64649 C -0.88554 0.81567 0.51373 C -2.13064 1.19714 -0.1436 C -3.01051 0.27106 -0.59302 C -2.71835 -1.14003 -0.45095 H -1.33632 -2.61443 0.23666 H -2.32833 2.26457 -0.24841 H -3.94754 0.55212 -1.06844 H -3.45725 -1.84963 -0.8237 O 1.45939 1.18656 -0.554 C 0.63189 -1.04372 1.10593 H 1.24731 -0.4678 1.78931 H 0.89055 -2.09475 1.12567 C 0.0425 1.76619 0.8507 H 0.86702 1.59361 1.53278 H -0.06722 2.80554 0.56384 O 3.25467 -0.65171 -0.16759 S 1.9838 -0.16855 -0.60376 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 = 100 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 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496960 1.459409 0.000000 4 C 2.822787 2.503373 1.458727 0.000000 5 C 2.437281 2.862128 2.457033 1.354168 0.000000 6 C 1.354254 2.458251 2.848604 2.429444 1.448004 7 H 1.089256 2.183223 3.470670 3.911981 3.437638 8 H 3.913277 3.476082 2.182166 1.090639 2.135001 9 H 3.397258 3.948806 3.456667 2.138336 1.087671 10 H 2.136950 3.458439 3.937795 3.391930 2.179470 11 O 4.138474 2.971901 2.603127 3.613425 4.562857 12 C 2.459896 1.371845 2.471957 3.770183 4.228724 13 H 3.444246 2.163430 2.797038 4.233047 4.934615 14 H 2.706081 2.149671 3.464028 4.644907 4.875370 15 C 3.760848 2.462270 1.370508 2.456620 3.693320 16 H 4.220603 2.780501 2.171432 3.457371 4.615563 17 H 4.631836 3.451670 2.152150 2.710192 4.052763 18 O 4.912517 3.924720 4.445070 5.693884 6.347040 19 S 3.879341 2.889703 3.232727 4.359521 5.013627 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432850 5.002409 0.000000 9 H 2.180724 4.306829 2.495351 0.000000 10 H 1.090162 2.491520 4.304888 2.463461 0.000000 11 O 4.783002 4.784212 3.949978 5.468272 5.784855 12 C 3.695563 2.663942 4.641326 5.314663 4.592821 13 H 4.604025 3.700518 4.939978 6.016090 5.556090 14 H 4.052326 2.453433 5.590440 5.935241 4.771113 15 C 4.214578 4.633361 2.660312 4.591016 5.303395 16 H 4.925729 4.923639 3.719289 5.570547 6.009010 17 H 4.860637 5.576179 2.462725 4.774840 5.923527 18 O 5.999634 5.009274 6.299294 7.357474 6.849478 19 S 4.803878 4.208537 4.963952 5.992993 5.699069 11 12 13 14 15 11 O 0.000000 12 C 2.900736 0.000000 13 H 2.876282 1.085094 0.000000 14 H 3.729866 1.082577 1.792946 0.000000 15 C 2.077679 2.882378 2.706157 3.962536 0.000000 16 H 2.207094 2.681973 2.111834 3.710836 1.083908 17 H 2.490224 3.949608 3.734240 5.024527 1.083779 18 O 2.598380 2.941852 2.809404 3.056785 4.147433 19 S 1.453897 2.348746 2.521654 2.810046 3.102797 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 O 3.692369 4.850003 0.000000 19 S 2.986173 3.796738 1.427865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111585 0.6909264 0.5919812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3187427855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774011436E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10095 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29991 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795486 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055098 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.839406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858724 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.543433 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823289 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.089209 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852383 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633203 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801871 Mulliken charges: 1 1 C -0.259795 2 C 0.204514 3 C -0.142512 4 C -0.069794 5 C -0.221131 6 C -0.055098 7 H 0.160594 8 H 0.143324 9 H 0.154488 10 H 0.141276 11 O -0.638838 12 C -0.543433 13 H 0.178598 14 H 0.176711 15 C -0.089209 16 H 0.147617 17 H 0.147763 18 O -0.633203 19 S 1.198129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099201 2 C 0.204514 3 C -0.142512 4 C 0.073530 5 C -0.066643 6 C 0.086178 11 O -0.638838 12 C -0.188125 15 C 0.206172 18 O -0.633203 19 S 1.198129 APT charges: 1 1 C -0.259795 2 C 0.204514 3 C -0.142512 4 C -0.069794 5 C -0.221131 6 C -0.055098 7 H 0.160594 8 H 0.143324 9 H 0.154488 10 H 0.141276 11 O -0.638838 12 C -0.543433 13 H 0.178598 14 H 0.176711 15 C -0.089209 16 H 0.147617 17 H 0.147763 18 O -0.633203 19 S 1.198129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099201 2 C 0.204514 3 C -0.142512 4 C 0.073530 5 C -0.066643 6 C 0.086178 11 O -0.638838 12 C -0.188125 15 C 0.206172 18 O -0.633203 19 S 1.198129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5592 Z= -0.3805 Tot= 2.9011 N-N= 3.373187427855D+02 E-N=-6.031540544013D+02 KE=-3.430481208275D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.244 -14.941 106.609 18.813 -1.837 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004115 0.000001205 -0.000002191 2 6 -0.000015772 0.000003003 0.000020620 3 6 -0.000014101 -0.000029594 -0.000018491 4 6 0.000004647 0.000000752 0.000007959 5 6 -0.000002911 -0.000002767 -0.000001281 6 6 -0.000002519 0.000000952 -0.000000340 7 1 0.000000092 0.000000176 -0.000000580 8 1 0.000000008 0.000000224 -0.000000339 9 1 0.000000143 0.000000128 -0.000000213 10 1 0.000000090 0.000000076 0.000000083 11 8 -0.000002213 0.000028377 -0.000010480 12 6 0.000020782 0.000011389 -0.000016650 13 1 -0.000006945 -0.000003878 0.000004246 14 1 -0.000023258 -0.000013909 0.000018234 15 6 0.000017867 0.000008058 -0.000003830 16 1 -0.000001911 -0.000001413 0.000006842 17 1 0.000000650 0.000004740 0.000006759 18 8 0.000008861 0.000006825 -0.000003025 19 16 0.000012376 -0.000014346 -0.000007325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029594 RMS 0.000010436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613631 -1.555202 0.141911 2 6 0 -0.631802 -0.606342 0.667790 3 6 0 -0.934368 0.819942 0.535262 4 6 0 -2.181000 1.198652 -0.126034 5 6 0 -3.058420 0.272679 -0.575801 6 6 0 -2.765545 -1.140165 -0.433426 7 1 0 -1.384105 -2.614245 0.253368 8 1 0 -2.378575 2.266142 -0.231204 9 1 0 -3.995338 0.551889 -1.052687 10 1 0 -3.504978 -1.848773 -0.806859 11 8 0 1.424268 1.184719 -0.548342 12 6 0 0.573759 -1.046640 1.138380 13 1 0 1.201793 -0.463680 1.803996 14 1 0 0.835448 -2.096748 1.157558 15 6 0 -0.021431 1.772813 0.884465 16 1 0 0.820705 1.596782 1.543647 17 1 0 -0.135412 2.813939 0.607196 18 8 0 3.208142 -0.653432 -0.150402 19 16 0 1.942368 -0.165571 -0.591605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463172 0.000000 3 C 2.501486 1.464034 0.000000 4 C 2.824431 2.507623 1.461104 0.000000 5 C 2.437964 2.864903 2.458771 1.352620 0.000000 6 C 1.352838 2.459777 2.851944 2.430277 1.449888 7 H 1.089347 2.183891 3.474963 3.913715 3.438775 8 H 3.914973 3.480024 2.182818 1.090702 2.134205 9 H 3.396972 3.951571 3.458753 2.137477 1.087747 10 H 2.136244 3.460255 3.940985 3.391642 2.180220 11 O 4.148789 2.985683 2.621149 3.629945 4.574611 12 C 2.456881 1.367003 2.474334 3.772105 4.227499 13 H 3.446819 2.161802 2.796526 4.234578 4.935086 14 H 2.706067 2.148023 3.467936 4.648249 4.876568 15 C 3.763266 2.465741 1.365050 2.452450 3.688642 16 H 4.222068 2.780406 2.168087 3.457828 4.614425 17 H 4.635840 3.456645 2.149309 2.707621 4.049872 18 O 4.914075 3.926427 4.449872 5.698567 6.348893 19 S 3.887705 2.899432 3.242942 4.368069 5.019979 6 7 8 9 10 6 C 0.000000 7 H 2.133769 0.000000 8 H 3.434176 5.004193 0.000000 9 H 2.181496 4.306822 2.495480 0.000000 10 H 1.090109 2.491611 4.304961 2.462532 0.000000 11 O 4.792998 4.791850 3.966317 5.479687 5.793650 12 C 3.691920 2.659674 4.643981 5.313447 4.589495 13 H 4.604721 3.703545 4.940951 6.016826 5.557764 14 H 4.051349 2.451893 5.594051 5.936072 4.770714 15 C 4.213365 4.636965 2.654095 4.586410 5.302034 16 H 4.925534 4.925317 3.719345 5.570190 6.009014 17 H 4.861629 5.581183 2.456578 4.771909 5.924054 18 O 6.000162 5.009646 6.304114 7.359147 6.850238 19 S 4.810332 4.216089 4.971284 5.998641 5.705531 11 12 13 14 15 11 O 0.000000 12 C 2.923587 0.000000 13 H 2.881008 1.085041 0.000000 14 H 3.744973 1.082393 1.794157 0.000000 15 C 2.118688 2.892756 2.709929 3.972697 0.000000 16 H 2.215965 2.685685 2.111519 3.713683 1.083836 17 H 2.534212 3.960953 3.736741 5.035902 1.083426 18 O 2.592173 2.958977 2.807333 3.069788 4.169863 19 S 1.446922 2.375336 2.525119 2.830951 3.129317 16 17 18 19 16 H 0.000000 17 H 1.809025 0.000000 18 O 3.692306 4.876061 0.000000 19 S 2.987192 3.825150 1.426483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972146 0.6882685 0.5905615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9655843938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.090147 0.002167 0.034673 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387145460644E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060147 -0.000052279 -0.000018443 2 6 -0.000402747 0.000076068 0.000156068 3 6 -0.000498871 -0.000101205 0.000190837 4 6 -0.000120587 0.000082252 0.000067927 5 6 -0.000093059 -0.000132628 -0.000126805 6 6 -0.000080132 0.000009863 -0.000124184 7 1 -0.000000437 -0.000007066 -0.000017098 8 1 -0.000022621 0.000002546 -0.000012061 9 1 0.000001368 -0.000011997 -0.000025082 10 1 0.000001705 -0.000001217 -0.000015521 11 8 0.001257695 0.000194742 -0.001515281 12 6 -0.000546539 -0.000314598 0.001363793 13 1 -0.000087769 -0.000065576 -0.000015177 14 1 -0.000111123 -0.000047146 0.000174585 15 6 -0.000902802 0.000634271 0.001401232 16 1 -0.000166339 0.000088327 -0.000065472 17 1 -0.000206472 0.000054578 0.000272922 18 8 0.000168616 -0.000412675 -0.000117625 19 16 0.001749965 0.000003740 -0.001574615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749965 RMS 0.000528362 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 = 0.000003273 at pt 18 Maximum DWI gradient std dev = 0.070376357 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.26913 # 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 -1.614515 -1.555921 0.140857 2 6 0 -0.632632 -0.607150 0.670916 3 6 0 -0.936598 0.822487 0.538664 4 6 0 -2.184058 1.198931 -0.126121 5 6 0 -3.059062 0.272741 -0.577022 6 6 0 -2.765420 -1.141257 -0.434517 7 1 0 -1.384135 -2.614930 0.251543 8 1 0 -2.381752 2.266384 -0.231901 9 1 0 -3.995497 0.550450 -1.055885 10 1 0 -3.504765 -1.849274 -0.809097 11 8 0 1.436167 1.183253 -0.560963 12 6 0 0.563431 -1.049950 1.153230 13 1 0 1.201429 -0.461390 1.803527 14 1 0 0.825746 -2.099698 1.174587 15 6 0 -0.036566 1.777862 0.899667 16 1 0 0.819541 1.599700 1.539158 17 1 0 -0.157786 2.821188 0.634969 18 8 0 3.209641 -0.657052 -0.151477 19 16 0 1.949203 -0.164004 -0.598193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464658 0.000000 3 C 2.504925 1.467566 0.000000 4 C 2.825751 2.510801 1.462808 0.000000 5 C 2.438457 2.866901 2.460047 1.351581 0.000000 6 C 1.351881 2.460901 2.854464 2.430961 1.451181 7 H 1.089415 2.184447 3.478299 3.915104 3.439556 8 H 3.916327 3.483059 2.183364 1.090746 2.133651 9 H 3.396773 3.953573 3.460268 2.136890 1.087815 10 H 2.135770 3.461568 3.943380 3.391500 2.180701 11 O 4.159602 3.000500 2.639951 3.646281 4.586543 12 C 2.454456 1.363549 2.476651 3.773976 4.226788 13 H 3.448480 2.160517 2.796315 4.235768 4.935357 14 H 2.705395 2.146683 3.471227 4.650990 4.877328 15 C 3.765611 2.468989 1.361294 2.449311 3.685307 16 H 4.223485 2.780799 2.165426 3.457655 4.613307 17 H 4.639536 3.461253 2.147237 2.704950 4.047334 18 O 4.915883 3.929616 4.456077 5.704148 6.351554 19 S 3.896629 2.910823 3.254759 4.377704 5.027317 6 7 8 9 10 6 C 0.000000 7 H 2.133152 0.000000 8 H 3.435152 5.005615 0.000000 9 H 2.181986 4.306763 2.495506 0.000000 10 H 1.090059 2.491637 4.304991 2.461787 0.000000 11 O 4.803402 4.800048 3.982206 5.490752 5.802637 12 C 3.689244 2.656165 4.646586 5.312748 4.586923 13 H 4.605100 3.705608 4.941953 6.017316 5.558802 14 H 4.050221 2.449703 5.597224 5.936553 4.769804 15 C 4.212831 4.640326 2.649339 4.582997 5.301357 16 H 4.925463 4.927195 3.718789 5.569539 6.009105 17 H 4.862564 5.585904 2.450571 4.768990 5.924593 18 O 6.001326 5.009839 6.310041 7.361387 6.851065 19 S 4.817622 4.223770 4.979772 6.004947 5.712301 11 12 13 14 15 11 O 0.000000 12 C 2.947426 0.000000 13 H 2.889769 1.084588 0.000000 14 H 3.763311 1.082236 1.794647 0.000000 15 C 2.157762 2.901863 2.713640 3.981787 0.000000 16 H 2.228040 2.689829 2.112776 3.717324 1.083333 17 H 2.579490 3.971707 3.740095 5.047141 1.083184 18 O 2.588361 2.976416 2.809491 3.085875 4.191845 19 S 1.442114 2.402654 2.532956 2.855138 3.155583 16 17 18 19 16 H 0.000000 17 H 1.806864 0.000000 18 O 3.696451 4.904713 0.000000 19 S 2.992500 3.856353 1.425256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9827654 0.6853562 0.5890038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5817543368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000386 0.000086 0.000343 Rot= 1.000000 -0.000050 0.000037 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422880502276E-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=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-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 -0.000025132 -0.000080877 -0.000084375 2 6 -0.000353433 0.000023001 0.000339069 3 6 -0.000532273 0.000120777 0.000422473 4 6 -0.000332296 0.000067125 0.000061301 5 6 -0.000119575 -0.000098687 -0.000188431 6 6 -0.000044589 -0.000073467 -0.000187312 7 1 0.000000277 -0.000007839 -0.000022894 8 1 -0.000038454 0.000001874 -0.000009371 9 1 0.000000973 -0.000018318 -0.000038873 10 1 0.000004107 -0.000004979 -0.000028199 11 8 0.002054079 -0.000008882 -0.002300276 12 6 -0.001167787 -0.000418538 0.002064300 13 1 -0.000065686 -0.000028771 -0.000001279 14 1 -0.000125513 -0.000038198 0.000224971 15 6 -0.001749243 0.000801112 0.002080668 16 1 -0.000128808 0.000086855 -0.000062192 17 1 -0.000284828 0.000046967 0.000368559 18 8 0.000262821 -0.000708783 -0.000193137 19 16 0.002645358 0.000339628 -0.002445002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645358 RMS 0.000819911 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 = 0.000002062 at pt 18 Maximum DWI gradient std dev = 0.039034541 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53827 # 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 -1.615335 -1.556508 0.139886 2 6 0 -0.633826 -0.607684 0.674063 3 6 0 -0.939282 0.824807 0.542281 4 6 0 -2.187287 1.199125 -0.125900 5 6 0 -3.059805 0.272607 -0.578360 6 6 0 -2.765312 -1.142312 -0.435816 7 1 0 -1.383996 -2.615460 0.249681 8 1 0 -2.385252 2.266505 -0.232277 9 1 0 -3.995592 0.548927 -1.059427 10 1 0 -3.504294 -1.849915 -0.811751 11 8 0 1.447845 1.182238 -0.573519 12 6 0 0.553299 -1.052708 1.168117 13 1 0 1.200039 -0.459136 1.804400 14 1 0 0.815864 -2.102165 1.192304 15 6 0 -0.051269 1.782682 0.914656 16 1 0 0.817296 1.603184 1.536043 17 1 0 -0.180765 2.828069 0.663236 18 8 0 3.211218 -0.661204 -0.152542 19 16 0 1.956351 -0.162508 -0.604972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465937 0.000000 3 C 2.507914 1.470612 0.000000 4 C 2.826886 2.513511 1.464274 0.000000 5 C 2.438859 2.868597 2.461175 1.350720 0.000000 6 C 1.351088 2.461888 2.856679 2.431560 1.452253 7 H 1.089473 2.184953 3.481210 3.916299 3.440191 8 H 3.917488 3.485671 2.183865 1.090782 2.133172 9 H 3.396592 3.955276 3.461591 2.136398 1.087877 10 H 2.135385 3.462711 3.945482 3.391392 2.181087 11 O 4.170462 3.015566 2.659162 3.662626 4.598517 12 C 2.452355 1.360662 2.478816 3.775718 4.226247 13 H 3.449806 2.159349 2.796095 4.236728 4.935510 14 H 2.704820 2.145611 3.474223 4.653503 4.878073 15 C 3.767860 2.472066 1.358218 2.446604 3.682488 16 H 4.224997 2.781493 2.163099 3.457287 4.612271 17 H 4.642887 3.465513 2.145469 2.702281 4.044851 18 O 4.917590 3.933256 4.462920 5.710113 6.354451 19 S 3.905764 2.922863 3.267364 4.387857 5.035063 6 7 8 9 10 6 C 0.000000 7 H 2.132629 0.000000 8 H 3.435972 5.006833 0.000000 9 H 2.182376 4.306686 2.495485 0.000000 10 H 1.090011 2.491658 4.304992 2.461129 0.000000 11 O 4.813854 4.808274 3.998089 5.501654 5.811574 12 C 3.686978 2.653079 4.649017 5.312212 4.584700 13 H 4.605356 3.707306 4.942821 6.017664 5.559609 14 H 4.049310 2.447732 5.600165 5.937060 4.769028 15 C 4.212529 4.643491 2.645188 4.580048 5.300908 16 H 4.925551 4.929236 3.717965 5.568825 6.009340 17 H 4.863303 5.590241 2.444803 4.766022 5.924944 18 O 6.002551 5.009680 6.316511 7.363760 6.851692 19 S 4.825218 4.231468 4.988840 6.011514 5.719156 11 12 13 14 15 11 O 0.000000 12 C 2.971278 0.000000 13 H 2.900003 1.084185 0.000000 14 H 3.782173 1.082074 1.794936 0.000000 15 C 2.196029 2.910186 2.717198 3.990118 0.000000 16 H 2.241659 2.694221 2.114633 3.721259 1.082934 17 H 2.625012 3.981731 3.743606 5.057705 1.082965 18 O 2.585533 2.993651 2.813413 3.102048 4.213705 19 S 1.438023 2.429991 2.542650 2.879788 3.181756 16 17 18 19 16 H 0.000000 17 H 1.805065 0.000000 18 O 3.702652 4.934173 0.000000 19 S 2.999843 3.888337 1.424107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683509 0.6823532 0.5874044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1917677550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470560342455E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-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=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-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 -0.000060482 -0.000075725 -0.000106314 2 6 -0.000397887 0.000032757 0.000457167 3 6 -0.000627013 0.000190459 0.000555673 4 6 -0.000470719 0.000048144 0.000108923 5 6 -0.000154434 -0.000112840 -0.000238783 6 6 -0.000032218 -0.000112021 -0.000254019 7 1 0.000002817 -0.000006254 -0.000027105 8 1 -0.000051206 0.000000198 -0.000003953 9 1 0.000001294 -0.000022692 -0.000050504 10 1 0.000008953 -0.000008788 -0.000040656 11 8 0.002434363 0.000010186 -0.002718770 12 6 -0.001458741 -0.000392931 0.002446523 13 1 -0.000072425 -0.000012565 0.000022803 14 1 -0.000152312 -0.000034876 0.000273162 15 6 -0.002115433 0.000855586 0.002419586 16 1 -0.000128643 0.000088579 -0.000042060 17 1 -0.000329278 0.000044379 0.000427463 18 8 0.000342532 -0.000958526 -0.000238224 19 16 0.003260831 0.000466930 -0.002990912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260831 RMS 0.000986789 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 = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021728945 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80744 # 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 -1.616124 -1.556948 0.139017 2 6 0 -0.635454 -0.607928 0.677339 3 6 0 -0.942452 0.826903 0.546080 4 6 0 -2.190768 1.199218 -0.125322 5 6 0 -3.060693 0.272267 -0.579818 6 6 0 -2.765210 -1.143348 -0.437386 7 1 0 -1.383684 -2.615814 0.247788 8 1 0 -2.389193 2.266493 -0.232180 9 1 0 -3.995680 0.547299 -1.063295 10 1 0 -3.503488 -1.850730 -0.814984 11 8 0 1.459321 1.181704 -0.585987 12 6 0 0.543314 -1.054819 1.183060 13 1 0 1.197582 -0.456771 1.806643 14 1 0 0.805473 -2.104126 1.211048 15 6 0 -0.065430 1.787121 0.929362 16 1 0 0.813918 1.606828 1.534519 17 1 0 -0.203770 2.834401 0.691695 18 8 0 3.212913 -0.665902 -0.153654 19 16 0 1.963852 -0.161052 -0.611946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467019 0.000000 3 C 2.510434 1.473165 0.000000 4 C 2.827816 2.515759 1.465500 0.000000 5 C 2.439166 2.870012 2.462156 1.350028 0.000000 6 C 1.350446 2.462753 2.858590 2.432074 1.453121 7 H 1.089521 2.185399 3.483671 3.917278 3.440683 8 H 3.918434 3.487853 2.184300 1.090810 2.132769 9 H 3.396424 3.956700 3.462725 2.136001 1.087931 10 H 2.135080 3.463698 3.947292 3.391319 2.181395 11 O 4.181412 3.030983 2.678801 3.679085 4.610601 12 C 2.450578 1.358292 2.480750 3.777267 4.225844 13 H 3.450842 2.158285 2.795816 4.237417 4.935544 14 H 2.704216 2.144697 3.476831 4.655687 4.878696 15 C 3.769893 2.474813 1.355762 2.444391 3.680218 16 H 4.226348 2.782190 2.161049 3.456784 4.611300 17 H 4.645874 3.469321 2.144039 2.699908 4.042683 18 O 4.919270 3.937491 4.470476 5.716576 6.357665 19 S 3.915188 2.935702 3.280805 4.398636 5.043297 6 7 8 9 10 6 C 0.000000 7 H 2.132190 0.000000 8 H 3.436642 5.007828 0.000000 9 H 2.182683 4.306593 2.495432 0.000000 10 H 1.089965 2.491668 4.304978 2.460580 0.000000 11 O 4.824377 4.816534 4.014102 5.512471 5.820444 12 C 3.685107 2.650426 4.651195 5.311813 4.582822 13 H 4.605516 3.708696 4.943473 6.017863 5.560226 14 H 4.048482 2.445833 5.602777 5.937487 4.768245 15 C 4.212417 4.646307 2.641752 4.577631 5.300655 16 H 4.925651 4.931109 3.717029 5.568076 6.009565 17 H 4.863978 5.594112 2.439701 4.763340 5.925257 18 O 6.003867 5.009193 6.323662 7.366350 6.852096 19 S 4.833157 4.239221 4.998619 6.018430 5.726084 11 12 13 14 15 11 O 0.000000 12 C 2.995101 0.000000 13 H 2.911664 1.083783 0.000000 14 H 3.801780 1.081922 1.795066 0.000000 15 C 2.233311 2.917457 2.720271 3.997452 0.000000 16 H 2.256950 2.698355 2.116528 3.725035 1.082578 17 H 2.670159 3.990690 3.746827 5.067282 1.082783 18 O 2.583726 3.010784 2.819230 3.118761 4.235301 19 S 1.434649 2.457396 2.554251 2.905287 3.207646 16 17 18 19 16 H 0.000000 17 H 1.803601 0.000000 18 O 3.710850 4.963915 0.000000 19 S 3.009163 3.920561 1.423046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540451 0.6792432 0.5857589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7960963219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524163961836E-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=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-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=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079418 -0.000057604 -0.000107747 2 6 -0.000442587 0.000056007 0.000535973 3 6 -0.000703274 0.000220500 0.000642087 4 6 -0.000570545 0.000025295 0.000166036 5 6 -0.000182686 -0.000131675 -0.000271366 6 6 -0.000017877 -0.000134404 -0.000313636 7 1 0.000005635 -0.000003654 -0.000028479 8 1 -0.000061362 -0.000001760 0.000004070 9 1 0.000001266 -0.000025537 -0.000057849 10 1 0.000014812 -0.000012054 -0.000051862 11 8 0.002580708 0.000054587 -0.002875884 12 6 -0.001587679 -0.000301864 0.002597691 13 1 -0.000079505 0.000001378 0.000045947 14 1 -0.000165835 -0.000025851 0.000298019 15 6 -0.002242657 0.000823666 0.002521765 16 1 -0.000127566 0.000085342 -0.000015380 17 1 -0.000341419 0.000033714 0.000445329 18 8 0.000386281 -0.001145240 -0.000267442 19 16 0.003613706 0.000539152 -0.003267273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613706 RMS 0.001063366 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015056955 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 1.07662 # 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 -1.616888 -1.557253 0.138251 2 6 0 -0.637487 -0.607906 0.680798 3 6 0 -0.946097 0.828827 0.550090 4 6 0 -2.194537 1.199216 -0.124386 5 6 0 -3.061721 0.271742 -0.581385 6 6 0 -2.765073 -1.144385 -0.439246 7 1 0 -1.383203 -2.615998 0.245914 8 1 0 -2.393634 2.266359 -0.231525 9 1 0 -3.995790 0.545553 -1.067431 10 1 0 -3.502304 -1.851717 -0.818847 11 8 0 1.470660 1.181540 -0.598338 12 6 0 0.533464 -1.056255 1.197975 13 1 0 1.194196 -0.454146 1.810056 14 1 0 0.794787 -2.105494 1.230487 15 6 0 -0.079110 1.791163 0.943758 16 1 0 0.809530 1.610474 1.534500 17 1 0 -0.226412 2.840084 0.719842 18 8 0 3.214681 -0.671134 -0.154827 19 16 0 1.971680 -0.159597 -0.619079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467938 0.000000 3 C 2.512558 1.475305 0.000000 4 C 2.828565 2.517621 1.466530 0.000000 5 C 2.439394 2.871201 2.463016 1.349468 0.000000 6 C 1.349922 2.463519 2.860249 2.432512 1.453830 7 H 1.089561 2.185784 3.485743 3.918067 3.441060 8 H 3.919193 3.489668 2.184671 1.090831 2.132425 9 H 3.396267 3.957899 3.463704 2.135678 1.087978 10 H 2.134839 3.464560 3.948861 3.391272 2.181647 11 O 4.192434 3.046734 2.698890 3.695756 4.622824 12 C 2.449088 1.356325 2.482416 3.778595 4.225525 13 H 3.451662 2.157297 2.795422 4.237828 4.935457 14 H 2.703651 2.143908 3.479060 4.657559 4.879221 15 C 3.771670 2.477189 1.353784 2.442614 3.678406 16 H 4.227471 2.782782 2.159226 3.456220 4.610397 17 H 4.648467 3.472627 2.142876 2.697904 4.040860 18 O 4.920890 3.942267 4.478712 5.723529 6.361147 19 S 3.924897 2.949308 3.295051 4.410042 5.051990 6 7 8 9 10 6 C 0.000000 7 H 2.131819 0.000000 8 H 3.437192 5.008626 0.000000 9 H 2.182927 4.306494 2.495359 0.000000 10 H 1.089920 2.491672 4.304956 2.460127 0.000000 11 O 4.834943 4.824789 4.030404 5.523278 5.829206 12 C 3.683559 2.648176 4.653079 5.311497 4.581240 13 H 4.605605 3.709870 4.943857 6.017913 5.560706 14 H 4.047758 2.444103 5.605053 5.937854 4.767512 15 C 4.212427 4.648733 2.638963 4.575676 5.300529 16 H 4.925719 4.932707 3.716086 5.567333 6.009736 17 H 4.864594 5.597465 2.435387 4.761032 5.925541 18 O 6.005191 5.008355 6.331505 7.369129 6.852196 19 S 4.841382 4.247041 5.009135 6.025691 5.733035 11 12 13 14 15 11 O 0.000000 12 C 3.018742 0.000000 13 H 2.924425 1.083395 0.000000 14 H 3.821780 1.081781 1.795099 0.000000 15 C 2.269689 2.923639 2.722718 4.003729 0.000000 16 H 2.273780 2.702018 2.118148 3.728413 1.082269 17 H 2.714484 3.998435 3.749486 5.075663 1.082623 18 O 2.582773 3.027757 2.826696 3.135661 4.256625 19 S 1.431817 2.484783 2.567477 2.931295 3.233213 16 17 18 19 16 H 0.000000 17 H 1.802439 0.000000 18 O 3.720794 4.993478 0.000000 19 S 3.020207 3.952519 1.422059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399322 0.6760400 0.5840750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3977722700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579718815027E-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=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-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 -0.000087321 -0.000035895 -0.000096749 2 6 -0.000483859 0.000083880 0.000588313 3 6 -0.000762485 0.000226131 0.000694256 4 6 -0.000640884 0.000003952 0.000222736 5 6 -0.000203891 -0.000150091 -0.000289149 6 6 -0.000000234 -0.000146373 -0.000364817 7 1 0.000008237 -0.000000894 -0.000027770 8 1 -0.000069487 -0.000003586 0.000013234 9 1 0.000000850 -0.000027357 -0.000061506 10 1 0.000021030 -0.000014590 -0.000061575 11 8 0.002587278 0.000102162 -0.002865152 12 6 -0.001608342 -0.000183880 0.002595264 13 1 -0.000085506 0.000013350 0.000064579 14 1 -0.000168602 -0.000014322 0.000304345 15 6 -0.002223315 0.000747445 0.002478121 16 1 -0.000126653 0.000078711 0.000010985 17 1 -0.000331822 0.000022043 0.000434433 18 8 0.000399690 -0.001274436 -0.000286755 19 16 0.003775316 0.000573751 -0.003352792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775316 RMS 0.001080562 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011743980 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.34581 # 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 -1.617632 -1.557436 0.137593 2 6 0 -0.639915 -0.607638 0.684485 3 6 0 -0.950211 0.830619 0.554335 4 6 0 -2.198629 1.199130 -0.123089 5 6 0 -3.062887 0.271049 -0.583050 6 6 0 -2.764862 -1.145438 -0.441416 7 1 0 -1.382560 -2.616026 0.244100 8 1 0 -2.398632 2.266116 -0.230247 9 1 0 -3.995950 0.543673 -1.071779 10 1 0 -3.500701 -1.852875 -0.823390 11 8 0 1.481927 1.181672 -0.610545 12 6 0 0.523752 -1.057007 1.212788 13 1 0 1.189992 -0.451153 1.814465 14 1 0 0.784010 -2.106208 1.250302 15 6 0 -0.092359 1.794817 0.957820 16 1 0 0.804224 1.614001 1.535899 17 1 0 -0.248392 2.845090 0.747260 18 8 0 3.216485 -0.676889 -0.156078 19 16 0 1.979812 -0.158126 -0.626337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468719 0.000000 3 C 2.514345 1.477094 0.000000 4 C 2.829164 2.519162 1.467396 0.000000 5 C 2.439559 2.872199 2.463770 1.349015 0.000000 6 C 1.349492 2.464199 2.861692 2.432890 1.454412 7 H 1.089594 2.186111 3.487483 3.918700 3.441348 8 H 3.919799 3.491172 2.184981 1.090845 2.132135 9 H 3.396121 3.958908 3.464551 2.135416 1.088019 10 H 2.134648 3.465313 3.950224 3.391246 2.181857 11 O 4.203534 3.062834 2.719464 3.712736 4.635227 12 C 2.447856 1.354680 2.483799 3.779693 4.225251 13 H 3.452320 2.156363 2.794876 4.237959 4.935244 14 H 2.703175 2.143227 3.480926 4.659141 4.879667 15 C 3.773173 2.479178 1.352179 2.441225 3.676981 16 H 4.228317 2.783186 2.157591 3.455645 4.609557 17 H 4.650672 3.475423 2.141930 2.696315 4.039406 18 O 4.922428 3.947552 4.487607 5.730967 6.364857 19 S 3.934878 2.963661 3.310081 4.422077 5.061114 6 7 8 9 10 6 C 0.000000 7 H 2.131506 0.000000 8 H 3.437648 5.009264 0.000000 9 H 2.183125 4.306395 2.495278 0.000000 10 H 1.089877 2.491677 4.304935 2.459758 0.000000 11 O 4.845541 4.833034 4.047145 5.534160 5.837839 12 C 3.682280 2.646304 4.654656 5.311227 4.579918 13 H 4.605637 3.710896 4.943947 6.017813 5.561088 14 H 4.047156 2.442618 5.607000 5.938177 4.766878 15 C 4.212509 4.650758 2.636763 4.574129 5.300487 16 H 4.925713 4.933954 3.715213 5.566620 6.009813 17 H 4.865171 5.600295 2.431926 4.759162 5.925820 18 O 6.006451 5.007156 6.340056 7.372075 6.851922 19 S 4.849836 4.254936 5.020419 6.033297 5.739950 11 12 13 14 15 11 O 0.000000 12 C 3.042092 0.000000 13 H 2.938030 1.083028 0.000000 14 H 3.841874 1.081649 1.795079 0.000000 15 C 2.305232 2.928737 2.724453 4.008935 0.000000 16 H 2.292032 2.705060 2.119263 3.731210 1.082003 17 H 2.757644 4.004908 3.751412 5.082741 1.082477 18 O 2.582533 3.044518 2.835608 3.152426 4.277680 19 S 1.429405 2.512066 2.582091 2.957488 3.258440 16 17 18 19 16 H 0.000000 17 H 1.801536 0.000000 18 O 3.732286 5.022522 0.000000 19 S 3.032771 3.983839 1.421132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260655 0.6727553 0.5823568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9988444426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634707826549E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088752 -0.000015674 -0.000079126 2 6 -0.000517033 0.000109674 0.000622316 3 6 -0.000803816 0.000219681 0.000722066 4 6 -0.000688804 -0.000013919 0.000272920 5 6 -0.000217937 -0.000164770 -0.000294821 6 6 0.000020592 -0.000152049 -0.000406265 7 1 0.000010378 0.000001596 -0.000025631 8 1 -0.000075852 -0.000005135 0.000022410 9 1 0.000000119 -0.000028441 -0.000062217 10 1 0.000027148 -0.000016312 -0.000069603 11 8 0.002516074 0.000141323 -0.002750431 12 6 -0.001561314 -0.000063308 0.002493771 13 1 -0.000089222 0.000023541 0.000077823 14 1 -0.000163233 -0.000002460 0.000296686 15 6 -0.002122402 0.000654077 0.002347823 16 1 -0.000124453 0.000070016 0.000034022 17 1 -0.000309001 0.000012169 0.000404887 18 8 0.000390128 -0.001352982 -0.000299264 19 16 0.003797381 0.000582976 -0.003307367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797381 RMS 0.001059756 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= -0.0000086345 Current lowest Hessian eigenvalue = 0.0000445090 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883955 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.61500 # 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 -1.618359 -1.557516 0.137052 2 6 0 -0.642727 -0.607148 0.688438 3 6 0 -0.954793 0.832313 0.558833 4 6 0 -2.203066 1.198969 -0.121434 5 6 0 -3.064186 0.270198 -0.584798 6 6 0 -2.764543 -1.146518 -0.443907 7 1 0 -1.381764 -2.615913 0.242385 8 1 0 -2.404233 2.265775 -0.228296 9 1 0 -3.996184 0.541645 -1.076286 10 1 0 -3.498640 -1.854198 -0.828656 11 8 0 1.493193 1.182047 -0.622580 12 6 0 0.514189 -1.057089 1.227422 13 1 0 1.185073 -0.447731 1.819714 14 1 0 0.773326 -2.106238 1.270185 15 6 0 -0.105227 1.798113 0.971521 16 1 0 0.798088 1.617343 1.538606 17 1 0 -0.269507 2.849448 0.773613 18 8 0 3.218292 -0.683143 -0.157418 19 16 0 1.988216 -0.156633 -0.633687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469382 0.000000 3 C 2.515850 1.478590 0.000000 4 C 2.829648 2.520437 1.468124 0.000000 5 C 2.439676 2.873034 2.464428 1.348647 0.000000 6 C 1.349137 2.464797 2.862945 2.433219 1.454896 7 H 1.089622 2.186384 3.488940 3.919212 3.441571 8 H 3.920284 3.492418 2.185238 1.090854 2.131891 9 H 3.395985 3.959753 3.465280 2.135203 1.088055 10 H 2.134495 3.465970 3.951408 3.391239 2.182034 11 O 4.214736 3.079308 2.740563 3.730116 4.647860 12 C 2.446854 1.353295 2.484906 3.780567 4.224997 13 H 3.452855 2.155471 2.794165 4.237825 4.934907 14 H 2.702822 2.142641 3.482456 4.660462 4.880053 15 C 3.774408 2.480791 1.350868 2.440174 3.675880 16 H 4.228865 2.783360 2.156112 3.455097 4.608775 17 H 4.652520 3.477730 2.141164 2.695151 4.038321 18 O 4.923864 3.953318 4.497139 5.738882 6.368755 19 S 3.945111 2.978732 3.325871 4.434738 5.070636 6 7 8 9 10 6 C 0.000000 7 H 2.131242 0.000000 8 H 3.438031 5.009776 0.000000 9 H 2.183286 4.306304 2.495199 0.000000 10 H 1.089835 2.491687 4.304920 2.459458 0.000000 11 O 4.856177 4.841285 4.064462 5.545198 5.846336 12 C 3.681225 2.644781 4.655935 5.310978 4.578825 13 H 4.605622 3.711824 4.943742 6.017567 5.561402 14 H 4.046689 2.441425 5.608639 5.938471 4.766378 15 C 4.212630 4.652398 2.635089 4.572939 5.300497 16 H 4.925609 4.934815 3.714467 5.565953 6.009775 17 H 4.865728 5.602632 2.429311 4.757752 5.926116 18 O 6.007588 5.005593 6.349325 7.375167 6.851213 19 S 4.858458 4.262902 5.032495 6.041236 5.746768 11 12 13 14 15 11 O 0.000000 12 C 3.065075 0.000000 13 H 2.952273 1.082688 0.000000 14 H 3.861811 1.081524 1.795039 0.000000 15 C 2.340009 2.932805 2.725459 4.013106 0.000000 16 H 2.311574 2.707402 2.119743 3.733326 1.081777 17 H 2.799409 4.010132 3.752536 5.088508 1.082340 18 O 2.582881 3.061012 2.845778 3.168771 4.298478 19 S 1.427317 2.539154 2.597875 2.983563 3.283326 16 17 18 19 16 H 0.000000 17 H 1.800849 0.000000 18 O 3.745146 5.050818 0.000000 19 S 3.046678 4.014266 1.420257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124769 0.6694010 0.5806065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6007521655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687604903652E-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=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086503 0.000001020 -0.000058636 2 6 -0.000540426 0.000130533 0.000641925 3 6 -0.000828244 0.000207669 0.000731998 4 6 -0.000718877 -0.000027989 0.000313952 5 6 -0.000225459 -0.000174811 -0.000291076 6 6 0.000042993 -0.000153676 -0.000437244 7 1 0.000011981 0.000003647 -0.000022632 8 1 -0.000080599 -0.000006418 0.000030799 9 1 -0.000000770 -0.000028965 -0.000060772 10 1 0.000032822 -0.000017226 -0.000075778 11 8 0.002405557 0.000170289 -0.002575589 12 6 -0.001473845 0.000045290 0.002332835 13 1 -0.000090487 0.000031787 0.000086059 14 1 -0.000152374 0.000008210 0.000279401 15 6 -0.001980651 0.000560800 0.002170529 16 1 -0.000120771 0.000060736 0.000052297 17 1 -0.000279738 0.000005380 0.000365135 18 8 0.000365033 -0.001388764 -0.000306519 19 16 0.003720358 0.000572486 -0.003176686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720358 RMS 0.001015639 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008542867 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.88420 # 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 -1.619070 -1.557507 0.136633 2 6 0 -0.645910 -0.606454 0.692678 3 6 0 -0.959832 0.833935 0.563596 4 6 0 -2.207866 1.198742 -0.119422 5 6 0 -3.065612 0.269200 -0.586613 6 6 0 -2.764091 -1.147632 -0.446724 7 1 0 -1.380826 -2.615673 0.240800 8 1 0 -2.410470 2.265343 -0.225648 9 1 0 -3.996509 0.539459 -1.080906 10 1 0 -3.496097 -1.855675 -0.834663 11 8 0 1.504527 1.182627 -0.634414 12 6 0 0.504791 -1.056537 1.241808 13 1 0 1.179539 -0.443863 1.825664 14 1 0 0.762892 -2.105592 1.289858 15 6 0 -0.117764 1.801101 0.984835 16 1 0 0.791207 1.620481 1.542489 17 1 0 -0.289657 2.853229 0.798659 18 8 0 3.220077 -0.689865 -0.158856 19 16 0 1.996858 -0.155122 -0.641099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469942 0.000000 3 C 2.517119 1.479841 0.000000 4 C 2.830045 2.521496 1.468736 0.000000 5 C 2.439760 2.873728 2.464998 1.348348 0.000000 6 C 1.348842 2.465320 2.864036 2.433513 1.455300 7 H 1.089645 2.186609 3.490162 3.919632 3.441745 8 H 3.920682 3.493453 2.185448 1.090858 2.131688 9 H 3.395863 3.960458 3.465906 2.135029 1.088087 10 H 2.134374 3.466539 3.952438 3.391249 2.182187 11 O 4.226074 3.096185 2.762224 3.747978 4.660773 12 C 2.446051 1.352121 2.485755 3.781235 4.224746 13 H 3.453294 2.154613 2.793294 4.237454 4.934455 14 H 2.702604 2.142140 3.483684 4.661555 4.880392 15 C 3.775395 2.482058 1.349789 2.439415 3.675048 16 H 4.229122 2.783294 2.154768 3.454599 4.608046 17 H 4.654053 3.479590 2.140546 2.694388 4.037587 18 O 4.925186 3.959535 4.507276 5.747256 6.372806 19 S 3.955564 2.994476 3.342386 4.448011 5.080514 6 7 8 9 10 6 C 0.000000 7 H 2.131022 0.000000 8 H 3.438360 5.010195 0.000000 9 H 2.183419 4.306223 2.495127 0.000000 10 H 1.089795 2.491704 4.304912 2.459210 0.000000 11 O 4.866871 4.849572 4.082471 5.556475 5.854709 12 C 3.680357 2.643573 4.656937 5.310734 4.577932 13 H 4.605567 3.712684 4.943262 6.017187 5.561665 14 H 4.046358 2.440540 5.609996 5.938747 4.766030 15 C 4.212770 4.653687 2.633874 4.572055 5.300539 16 H 4.925400 4.935294 3.713879 5.565342 6.009617 17 H 4.866281 5.604529 2.427482 4.756790 5.926447 18 O 6.008550 5.003675 6.359306 7.378382 6.850023 19 S 4.867185 4.270926 5.045374 6.049489 5.753426 11 12 13 14 15 11 O 0.000000 12 C 3.087642 0.000000 13 H 2.966997 1.082378 0.000000 14 H 3.881395 1.081407 1.795000 0.000000 15 C 2.374091 2.935933 2.725775 4.016321 0.000000 16 H 2.332263 2.709034 2.119554 3.734735 1.081587 17 H 2.839666 4.014199 3.752877 5.093038 1.082212 18 O 2.583698 3.077187 2.857032 3.184463 4.319042 19 S 1.425485 2.565960 2.614633 3.009253 3.307884 16 17 18 19 16 H 0.000000 17 H 1.800338 0.000000 18 O 3.759213 5.078245 0.000000 19 S 3.061768 4.043665 1.419427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991831 0.6659893 0.5788250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2044546192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737555863685E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082245 0.000013873 -0.000037975 2 6 -0.000553454 0.000145740 0.000649011 3 6 -0.000837379 0.000193603 0.000728374 4 6 -0.000734421 -0.000038779 0.000345073 5 6 -0.000227463 -0.000180409 -0.000280383 6 6 0.000065009 -0.000152482 -0.000457312 7 1 0.000013071 0.000005240 -0.000019245 8 1 -0.000083829 -0.000007520 0.000037911 9 1 -0.000001677 -0.000029042 -0.000057887 10 1 0.000037793 -0.000017404 -0.000079971 11 8 0.002279122 0.000190360 -0.002370468 12 6 -0.001364542 0.000134521 0.002140776 13 1 -0.000089597 0.000037923 0.000090116 14 1 -0.000138360 0.000016846 0.000256298 15 6 -0.001823614 0.000477445 0.001972801 16 1 -0.000115865 0.000052082 0.000065387 17 1 -0.000248864 0.000001677 0.000321578 18 8 0.000330647 -0.001389860 -0.000309348 19 16 0.003575669 0.000546184 -0.002994736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575669 RMS 0.000958277 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 = 0.007516630 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.15340 # 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 -1.619765 -1.557424 0.136340 2 6 0 -0.649441 -0.605575 0.697210 3 6 0 -0.965313 0.835509 0.568623 4 6 0 -2.213036 1.198454 -0.117060 5 6 0 -3.067159 0.268064 -0.588480 6 6 0 -2.763487 -1.148785 -0.449858 7 1 0 -1.379755 -2.615322 0.239369 8 1 0 -2.417363 2.264824 -0.222296 9 1 0 -3.996935 0.537108 -1.085598 10 1 0 -3.493059 -1.857296 -0.841401 11 8 0 1.515998 1.183388 -0.646021 12 6 0 0.495578 -1.055400 1.255881 13 1 0 1.173480 -0.439567 1.832193 14 1 0 0.752829 -2.104302 1.309084 15 6 0 -0.130023 1.803841 0.997741 16 1 0 0.783665 1.623443 1.547397 17 1 0 -0.308832 2.856528 0.822255 18 8 0 3.221815 -0.697019 -0.160395 19 16 0 2.005698 -0.153607 -0.648547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470414 0.000000 3 C 2.518194 1.480889 0.000000 4 C 2.830379 2.522376 1.469252 0.000000 5 C 2.439819 2.874300 2.465489 1.348105 0.000000 6 C 1.348597 2.465771 2.864987 2.433779 1.455641 7 H 1.089664 2.186792 3.491190 3.919985 3.441886 8 H 3.921015 3.494313 2.185621 1.090857 2.131520 9 H 3.395752 3.961041 3.466442 2.134886 1.088116 10 H 2.134276 3.467030 3.953336 3.391274 2.182319 11 O 4.237588 3.113485 2.784473 3.766394 4.674019 12 C 2.445420 1.351121 2.486376 3.781722 4.224490 13 H 3.453655 2.153784 2.792287 4.236884 4.933904 14 H 2.702518 2.141713 3.484650 4.662450 4.880694 15 C 3.776167 2.483022 1.348895 2.438896 3.674435 16 H 4.229121 2.783008 2.153547 3.454164 4.607370 17 H 4.655319 3.481064 2.140051 2.693978 4.037164 18 O 4.926382 3.966166 4.517981 5.756066 6.376977 19 S 3.966199 3.010831 3.359578 4.461868 5.090706 6 7 8 9 10 6 C 0.000000 7 H 2.130840 0.000000 8 H 3.438649 5.010548 0.000000 9 H 2.183528 4.306156 2.495064 0.000000 10 H 1.089758 2.491731 4.304914 2.459002 0.000000 11 O 4.877653 4.857932 4.101265 5.568064 5.862985 12 C 3.679643 2.642637 4.657695 5.310488 4.577212 13 H 4.605480 3.713490 4.942550 6.016692 5.561893 14 H 4.046154 2.439948 5.611105 5.939007 4.765834 15 C 4.212917 4.654671 2.633043 4.571424 5.300602 16 H 4.925094 4.935428 3.713456 5.564793 6.009349 17 H 4.866840 5.606048 2.426335 4.756230 5.926820 18 O 6.009302 5.001414 6.369982 7.381695 6.848325 19 S 4.875959 4.278987 5.059048 6.058029 5.759869 11 12 13 14 15 11 O 0.000000 12 C 3.109769 0.000000 13 H 2.982088 1.082097 0.000000 14 H 3.900483 1.081297 1.794974 0.000000 15 C 2.407551 2.938243 2.725493 4.018699 0.000000 16 H 2.353942 2.710014 2.118744 3.735482 1.081430 17 H 2.878409 4.017249 3.752528 5.096466 1.082090 18 O 2.584875 3.092999 2.869210 3.199328 4.339401 19 S 1.423857 2.592401 2.632191 3.034338 3.332142 16 17 18 19 16 H 0.000000 17 H 1.799966 0.000000 18 O 3.774344 5.104779 0.000000 19 S 3.077896 4.072005 1.418637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8861902 0.6625324 0.5770122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8105576147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784154472461E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 -0.000076808 0.000023398 -0.000019101 2 6 -0.000556226 0.000155679 0.000644627 3 6 -0.000833179 0.000179351 0.000714167 4 6 -0.000738061 -0.000047061 0.000366462 5 6 -0.000225171 -0.000182185 -0.000264786 6 6 0.000084846 -0.000149249 -0.000466512 7 1 0.000013733 0.000006430 -0.000015842 8 1 -0.000085656 -0.000008529 0.000043498 9 1 -0.000002501 -0.000028762 -0.000054129 10 1 0.000041862 -0.000016966 -0.000082098 11 8 0.002150335 0.000203502 -0.002155082 12 6 -0.001246155 0.000202055 0.001937405 13 1 -0.000086958 0.000041964 0.000090963 14 1 -0.000123048 0.000023165 0.000230449 15 6 -0.001666868 0.000408421 0.001772241 16 1 -0.000110173 0.000044786 0.000073604 17 1 -0.000219443 0.000000408 0.000278619 18 8 0.000291713 -0.001364091 -0.000308311 19 16 0.003387758 0.000507683 -0.002786175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387758 RMS 0.000894527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006713212 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.42260 # 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 -1.620441 -1.557275 0.136171 2 6 0 -0.653291 -0.604528 0.702019 3 6 0 -0.971212 0.837053 0.573906 4 6 0 -2.218574 1.198108 -0.114361 5 6 0 -3.068820 0.266797 -0.590379 6 6 0 -2.762723 -1.149977 -0.453284 7 1 0 -1.378558 -2.614870 0.238101 8 1 0 -2.424911 2.264219 -0.218255 9 1 0 -3.997472 0.534590 -1.090324 10 1 0 -3.489535 -1.859049 -0.848827 11 8 0 1.527672 1.184316 -0.657376 12 6 0 0.486569 -1.053743 1.269591 13 1 0 1.166985 -0.434889 1.839193 14 1 0 0.743221 -2.102426 1.327675 15 6 0 -0.142060 1.806404 1.010225 16 1 0 0.775538 1.626291 1.553167 17 1 0 -0.327102 2.859454 0.844350 18 8 0 3.223489 -0.704562 -0.162035 19 16 0 2.014694 -0.152107 -0.656005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470813 0.000000 3 C 2.519111 1.481769 0.000000 4 C 2.830666 2.523110 1.469689 0.000000 5 C 2.439861 2.874766 2.465910 1.347907 0.000000 6 C 1.348391 2.466159 2.865819 2.434023 1.455932 7 H 1.089681 2.186940 3.492058 3.920289 3.442002 8 H 3.921302 3.495032 2.185764 1.090853 2.131382 9 H 3.395654 3.961518 3.466900 2.134769 1.088141 10 H 2.134198 3.467452 3.954123 3.391311 2.182434 11 O 4.249312 3.131216 2.807323 3.785422 4.687651 12 C 2.444928 1.350264 2.486807 3.782057 4.224228 13 H 3.453951 2.152986 2.791178 4.236162 4.933278 14 H 2.702548 2.141353 3.485396 4.663178 4.880964 15 C 3.776760 2.483735 1.348150 2.438571 3.673996 16 H 4.228911 2.782545 2.152436 3.453795 4.606745 17 H 4.656366 3.482216 2.139655 2.693857 4.036996 18 O 4.927444 3.973163 4.529205 5.765282 6.381236 19 S 3.976964 3.027715 3.377388 4.476273 5.101167 6 7 8 9 10 6 C 0.000000 7 H 2.130690 0.000000 8 H 3.438908 5.010851 0.000000 9 H 2.183618 4.306103 2.495009 0.000000 10 H 1.089722 2.491768 4.304925 2.458826 0.000000 11 O 4.888564 4.866401 4.120914 5.580036 5.871209 12 C 3.679056 2.641928 4.658247 5.310237 4.576638 13 H 4.605367 3.714243 4.941659 6.016110 5.562092 14 H 4.046062 2.439614 5.612000 5.939254 4.765776 15 C 4.213065 4.655402 2.632521 4.570997 5.300680 16 H 4.924713 4.935278 3.713188 5.564304 6.008994 17 H 4.867406 5.607256 2.425745 4.756004 5.927234 18 O 6.009821 4.998822 6.381320 7.385086 6.846110 19 S 4.884726 4.287049 5.073495 6.066822 5.766053 11 12 13 14 15 11 O 0.000000 12 C 3.131454 0.000000 13 H 2.997461 1.081848 0.000000 14 H 3.918987 1.081194 1.794967 0.000000 15 C 2.440470 2.939879 2.724735 4.020379 0.000000 16 H 2.376456 2.710443 2.117428 3.735668 1.081302 17 H 2.915726 4.019453 3.751627 5.098965 1.081975 18 O 2.586313 3.108410 2.882160 3.213252 4.359595 19 S 1.422398 2.618403 2.650395 3.058656 3.356140 16 17 18 19 16 H 0.000000 17 H 1.799702 0.000000 18 O 3.790416 5.130469 0.000000 19 S 3.094939 4.099338 1.417885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734978 0.6590423 0.5751681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4194119171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827285222670E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=9.45D-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=6.42D-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=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 -0.000070512 0.000030356 -0.000003384 2 6 -0.000549440 0.000161219 0.000629824 3 6 -0.000817828 0.000165877 0.000691581 4 6 -0.000732012 -0.000053520 0.000378704 5 6 -0.000219874 -0.000180915 -0.000245846 6 6 0.000101200 -0.000144519 -0.000465335 7 1 0.000014091 0.000007298 -0.000012711 8 1 -0.000086208 -0.000009503 0.000047478 9 1 -0.000003208 -0.000028204 -0.000049899 10 1 0.000044906 -0.000016056 -0.000082199 11 8 0.002026381 0.000211468 -0.001942490 12 6 -0.001127189 0.000248950 0.001736070 13 1 -0.000083094 0.000044104 0.000089498 14 1 -0.000107795 0.000027288 0.000204142 15 6 -0.001519274 0.000354338 0.001580143 16 1 -0.000104134 0.000039124 0.000077705 17 1 -0.000193100 0.000000719 0.000238951 18 8 0.000251593 -0.001318742 -0.000303894 19 16 0.003175496 0.000460715 -0.002568337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175496 RMS 0.000828982 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 = 0.006097512 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.69180 # 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 -1.621091 -1.557069 0.136114 2 6 0 -0.657420 -0.603327 0.707072 3 6 0 -0.977495 0.838581 0.579423 4 6 0 -2.224471 1.197707 -0.111343 5 6 0 -3.070593 0.265408 -0.592290 6 6 0 -2.761801 -1.151208 -0.456968 7 1 0 -1.377236 -2.614326 0.236994 8 1 0 -2.433102 2.263525 -0.213564 9 1 0 -3.998125 0.531905 -1.095050 10 1 0 -3.485551 -1.860920 -0.856859 11 8 0 1.539608 1.185399 -0.668457 12 6 0 0.477776 -1.051634 1.282895 13 1 0 1.160135 -0.429888 1.846576 14 1 0 0.734116 -2.100034 1.345497 15 6 0 -0.153935 1.808859 1.022290 16 1 0 0.766895 1.629102 1.559644 17 1 0 -0.344588 2.862111 0.864970 18 8 0 3.225083 -0.712447 -0.163772 19 16 0 2.023804 -0.150641 -0.663453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471149 0.000000 3 C 2.519897 1.482512 0.000000 4 C 2.830917 2.523723 1.470061 0.000000 5 C 2.439888 2.875144 2.466273 1.347744 0.000000 6 C 1.348217 2.466492 2.866551 2.434251 1.456182 7 H 1.089694 2.187059 3.492795 3.920553 3.442098 8 H 3.921553 3.495634 2.185883 1.090846 2.131268 9 H 3.395566 3.961907 3.467293 2.134671 1.088165 10 H 2.134135 3.467816 3.954815 3.391359 2.182535 11 O 4.261277 3.149373 2.830776 3.805104 4.701717 12 C 2.444548 1.349526 2.487086 3.782271 4.223961 13 H 3.454191 2.152220 2.790009 4.235335 4.932602 14 H 2.702669 2.141049 3.485964 4.663767 4.881205 15 C 3.777212 2.484251 1.347524 2.438391 3.673691 16 H 4.228546 2.781958 2.151430 3.453487 4.606170 17 H 4.657235 3.483110 2.139341 2.693954 4.037026 18 O 4.928359 3.980466 4.540891 5.774866 6.385560 19 S 3.987807 3.045033 3.395747 4.491181 5.111854 6 7 8 9 10 6 C 0.000000 7 H 2.130567 0.000000 8 H 3.439141 5.011116 0.000000 9 H 2.183693 4.306062 2.494960 0.000000 10 H 1.089688 2.491812 4.304942 2.458674 0.000000 11 O 4.899650 4.875011 4.141462 5.592453 5.879437 12 C 3.678572 2.641398 4.658635 5.309982 4.576183 13 H 4.605235 3.714939 4.940647 6.015468 5.562266 14 H 4.046058 2.439485 5.612717 5.939485 4.765831 15 C 4.213213 4.655934 2.632234 4.570727 5.300769 16 H 4.924281 4.934915 3.713049 5.563871 6.008580 17 H 4.867973 5.608215 2.425578 4.756036 5.927678 18 O 6.010096 4.995908 6.393274 7.388534 6.843389 19 S 4.893443 4.295070 5.088675 6.075836 5.771954 11 12 13 14 15 11 O 0.000000 12 C 3.152709 0.000000 13 H 3.013062 1.081627 0.000000 14 H 3.936864 1.081098 1.794982 0.000000 15 C 2.472936 2.940985 2.723640 4.021510 0.000000 16 H 2.399665 2.710448 2.115752 3.735424 1.081198 17 H 2.951771 4.020987 3.750332 5.100725 1.081867 18 O 2.587924 3.123394 2.895747 3.226175 4.379668 19 S 1.421082 2.643910 2.669110 3.082095 3.379928 16 17 18 19 16 H 0.000000 17 H 1.799521 0.000000 18 O 3.807323 5.155417 0.000000 19 S 3.112791 4.125776 1.417173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611014 0.6555300 0.5732924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0311977682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867013489716E-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=9.78D-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=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063407 0.000035446 0.000008366 2 6 -0.000534338 0.000163332 0.000605999 3 6 -0.000793648 0.000153619 0.000662444 4 6 -0.000718175 -0.000058618 0.000382569 5 6 -0.000212808 -0.000177386 -0.000224699 6 6 0.000113316 -0.000138716 -0.000454789 7 1 0.000014275 0.000007925 -0.000010059 8 1 -0.000085630 -0.000010464 0.000049882 9 1 -0.000003815 -0.000027443 -0.000045452 10 1 0.000046877 -0.000014833 -0.000080445 11 8 0.001910451 0.000215573 -0.001740809 12 6 -0.001013094 0.000278232 0.001545216 13 1 -0.000078481 0.000044680 0.000086488 14 1 -0.000093466 0.000029582 0.000178929 15 6 -0.001385154 0.000313482 0.001403220 16 1 -0.000098099 0.000035011 0.000078669 17 1 -0.000170434 0.000001842 0.000203929 18 8 0.000212472 -0.001260280 -0.000296601 19 16 0.002953159 0.000409016 -0.002352856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953159 RMS 0.000764631 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 = 0.005655728 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96101 # 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 -1.621705 -1.556809 0.136153 2 6 0 -0.661781 -0.601985 0.712324 3 6 0 -0.984125 0.840106 0.585144 4 6 0 -2.230707 1.197248 -0.108037 5 6 0 -3.072477 0.263904 -0.594190 6 6 0 -2.760730 -1.152476 -0.460859 7 1 0 -1.375785 -2.613695 0.236027 8 1 0 -2.441902 2.262740 -0.208283 9 1 0 -3.998904 0.529055 -1.099737 10 1 0 -3.481150 -1.862898 -0.865390 11 8 0 1.551856 1.186630 -0.679250 12 6 0 0.469211 -1.049140 1.295769 13 1 0 1.152998 -0.424628 1.854267 14 1 0 0.725535 -2.097200 1.362471 15 6 0 -0.165704 1.811269 1.033949 16 1 0 0.757789 1.631959 1.566695 17 1 0 -0.361439 2.864589 0.884203 18 8 0 3.226585 -0.720632 -0.165599 19 16 0 2.032990 -0.149230 -0.670873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471434 0.000000 3 C 2.520575 1.483140 0.000000 4 C 2.831137 2.524235 1.470380 0.000000 5 C 2.439905 2.875447 2.466587 1.347609 0.000000 6 C 1.348068 2.466777 2.867199 2.434463 1.456398 7 H 1.089707 2.187153 3.493425 3.920785 3.442180 8 H 3.921774 3.496141 2.185985 1.090838 2.131172 9 H 3.395486 3.962223 3.467632 2.134589 1.088187 10 H 2.134084 3.468130 3.955428 3.391413 2.182625 11 O 4.273504 3.167935 2.854816 3.825466 4.716261 12 C 2.444252 1.348888 2.487252 3.782392 4.223693 13 H 3.454378 2.151490 2.788820 4.234451 4.931902 14 H 2.702853 2.140795 3.486393 4.664241 4.881416 15 C 3.777555 2.484618 1.346995 2.438318 3.673487 16 H 4.228083 2.781301 2.150521 3.453232 4.605642 17 H 4.657962 3.483803 2.139091 2.694204 4.037194 18 O 4.929114 3.988009 4.552976 5.784775 6.389928 19 S 3.998671 3.062680 3.414579 4.506540 5.122729 6 7 8 9 10 6 C 0.000000 7 H 2.130467 0.000000 8 H 3.439352 5.011351 0.000000 9 H 2.183755 4.306031 2.494916 0.000000 10 H 1.089655 2.491862 4.304964 2.458542 0.000000 11 O 4.910959 4.883778 4.162924 5.605368 5.887735 12 C 3.678171 2.641003 4.658895 5.309727 4.575824 13 H 4.605089 3.715570 4.939572 6.014794 5.562417 14 H 4.046119 2.439505 5.613288 5.939697 4.765969 15 C 4.213359 4.656316 2.632118 4.570570 5.300865 16 H 4.923823 4.934410 3.713012 5.563487 6.008134 17 H 4.868532 5.608978 2.425712 4.756247 5.928137 18 O 6.010126 4.992675 6.405785 7.392024 6.840189 19 S 4.902078 4.303000 5.104532 6.085042 5.777563 11 12 13 14 15 11 O 0.000000 12 C 3.173561 0.000000 13 H 3.028853 1.081434 0.000000 14 H 3.954108 1.081009 1.795017 0.000000 15 C 2.505043 2.941701 2.722339 4.022233 0.000000 16 H 2.423454 2.710160 2.113868 3.734886 1.081115 17 H 2.986743 4.022019 3.748799 5.101922 1.081767 18 O 2.589634 3.137933 2.909852 3.238084 4.399666 19 S 1.419888 2.668881 2.688226 3.104596 3.403561 16 17 18 19 16 H 0.000000 17 H 1.799401 0.000000 18 O 3.824981 5.179750 0.000000 19 S 3.131371 4.151465 1.416500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489956 0.6520056 0.5713851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6459962441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903510176687E-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=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 -0.000055483 0.000039179 0.000015893 2 6 -0.000512562 0.000162901 0.000574943 3 6 -0.000762912 0.000142706 0.000628409 4 6 -0.000698191 -0.000062610 0.000378959 5 6 -0.000205036 -0.000172311 -0.000202165 6 6 0.000120959 -0.000132204 -0.000436339 7 1 0.000014396 0.000008380 -0.000008005 8 1 -0.000084073 -0.000011395 0.000050816 9 1 -0.000004371 -0.000026551 -0.000040941 10 1 0.000047795 -0.000013444 -0.000077128 11 8 0.001803391 0.000216701 -0.001554644 12 6 -0.000907066 0.000293736 0.001369627 13 1 -0.000073521 0.000044093 0.000082542 14 1 -0.000080527 0.000030504 0.000155743 15 6 -0.001265870 0.000283045 0.001244853 16 1 -0.000092316 0.000032144 0.000077490 17 1 -0.000151391 0.000003212 0.000173971 18 8 0.000175572 -0.001194118 -0.000286989 19 16 0.002731204 0.000356032 -0.002147036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731204 RMS 0.000703325 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 = 0.005376650 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.23022 # 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 -1.622269 -1.556497 0.136262 2 6 0 -0.666325 -0.600511 0.717719 3 6 0 -0.991063 0.841635 0.591029 4 6 0 -2.237259 1.196731 -0.104480 5 6 0 -3.074472 0.262290 -0.596052 6 6 0 -2.759530 -1.153779 -0.464902 7 1 0 -1.374190 -2.612982 0.235164 8 1 0 -2.451267 2.261859 -0.202497 9 1 0 -3.999820 0.526044 -1.104343 10 1 0 -3.476388 -1.864972 -0.874292 11 8 0 1.564457 1.188003 -0.689749 12 6 0 0.460878 -1.046319 1.308202 13 1 0 1.145632 -0.419165 1.862208 14 1 0 0.717475 -2.093990 1.378560 15 6 0 -0.177424 1.813684 1.045232 16 1 0 0.748261 1.634932 1.574214 17 1 0 -0.377810 2.866965 0.902179 18 8 0 3.227983 -0.729076 -0.167505 19 16 0 2.042219 -0.147889 -0.678252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471676 0.000000 3 C 2.521165 1.483675 0.000000 4 C 2.831330 2.524663 1.470657 0.000000 5 C 2.439911 2.875690 2.466861 1.347497 0.000000 6 C 1.347940 2.467024 2.867777 2.434659 1.456585 7 H 1.089718 2.187229 3.493967 3.920989 3.442247 8 H 3.921969 3.496567 2.186074 1.090828 2.131090 9 H 3.395413 3.962478 3.467926 2.134518 1.088207 10 H 2.134042 3.468403 3.955975 3.391471 2.182704 11 O 4.286001 3.186870 2.879417 3.846513 4.731321 12 C 2.444018 1.348333 2.487336 3.782445 4.223428 13 H 3.454517 2.150798 2.787647 4.233549 4.931198 14 H 2.703073 2.140582 3.486718 4.664623 4.881599 15 C 3.777820 2.484880 1.346546 2.438317 3.673354 16 H 4.227568 2.780619 2.149702 3.453022 4.605159 17 H 4.658575 3.484344 2.138890 2.694549 4.037451 18 O 4.929690 3.995721 4.565397 5.794961 6.394326 19 S 4.009499 3.080554 3.433807 4.522294 5.133764 6 7 8 9 10 6 C 0.000000 7 H 2.130383 0.000000 8 H 3.439544 5.011558 0.000000 9 H 2.183807 4.306007 2.494874 0.000000 10 H 1.089625 2.491916 4.304988 2.458428 0.000000 11 O 4.922537 4.892709 4.185287 5.618831 5.896172 12 C 3.677835 2.640704 4.659061 5.309475 4.575537 13 H 4.604931 3.716128 4.938480 6.014111 5.562541 14 H 4.046222 2.439625 5.613741 5.939887 4.766160 15 C 4.213503 4.656590 2.632119 4.570493 5.300967 16 H 4.923363 4.933824 3.713048 5.563144 6.007676 17 H 4.869074 5.609590 2.426043 4.756574 5.928597 18 O 6.009919 4.989112 6.418785 7.395548 6.836549 19 S 4.910613 4.310784 5.121000 6.094422 5.782891 11 12 13 14 15 11 O 0.000000 12 C 3.194040 0.000000 13 H 3.044813 1.081265 0.000000 14 H 3.970738 1.080928 1.795069 0.000000 15 C 2.536885 2.942142 2.720945 4.022669 0.000000 16 H 2.447743 2.709697 2.111909 3.734178 1.081049 17 H 3.020852 4.022691 3.747157 5.102711 1.081675 18 O 2.591380 3.152019 2.924374 3.248994 4.419633 19 S 1.418801 2.693290 2.707655 3.126137 3.427095 16 17 18 19 16 H 0.000000 17 H 1.799326 0.000000 18 O 3.843324 5.203603 0.000000 19 S 3.150615 4.176559 1.415866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371754 0.6484775 0.5694467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2638473874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937001340310E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046789 0.000041899 0.000019435 2 6 -0.000485934 0.000160632 0.000538692 3 6 -0.000727711 0.000133107 0.000591074 4 6 -0.000673454 -0.000065608 0.000368933 5 6 -0.000197339 -0.000166305 -0.000178924 6 6 0.000124328 -0.000125288 -0.000411757 7 1 0.000014531 0.000008716 -0.000006580 8 1 -0.000081698 -0.000012252 0.000050451 9 1 -0.000004924 -0.000025586 -0.000036467 10 1 0.000047736 -0.000012021 -0.000072615 11 8 0.001704781 0.000215527 -0.001386150 12 6 -0.000810670 0.000299244 0.001211491 13 1 -0.000068532 0.000042722 0.000078092 14 1 -0.000069151 0.000030493 0.000135037 15 6 -0.001161041 0.000260035 0.001106039 16 1 -0.000086927 0.000030151 0.000075020 17 1 -0.000135562 0.000004478 0.000148893 18 8 0.000141497 -0.001124551 -0.000275612 19 16 0.002516857 0.000304606 -0.001955052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516857 RMS 0.000646105 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 = 0.005241583 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 3.49944 # 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 -1.622768 -1.556135 0.136413 2 6 0 -0.671004 -0.598916 0.723198 3 6 0 -0.998267 0.843177 0.597037 4 6 0 -2.244095 1.196156 -0.100719 5 6 0 -3.076585 0.260573 -0.597849 6 6 0 -2.758223 -1.155114 -0.469036 7 1 0 -1.372434 -2.612187 0.234356 8 1 0 -2.461137 2.260880 -0.196305 9 1 0 -4.000891 0.522876 -1.108821 10 1 0 -3.471333 -1.867133 -0.883429 11 8 0 1.577439 1.189514 -0.699951 12 6 0 0.452777 -1.043223 1.320192 13 1 0 1.138082 -0.413545 1.870354 14 1 0 0.709920 -2.090463 1.393767 15 6 0 -0.189144 1.816141 1.056180 16 1 0 0.738336 1.638069 1.582130 17 1 0 -0.393846 2.869292 0.919050 18 8 0 3.229266 -0.737746 -0.169481 19 16 0 2.051462 -0.146631 -0.685580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471883 0.000000 3 C 2.521681 1.484132 0.000000 4 C 2.831498 2.525022 1.470899 0.000000 5 C 2.439908 2.875883 2.467101 1.347403 0.000000 6 C 1.347829 2.467237 2.868296 2.434842 1.456748 7 H 1.089728 2.187289 3.494436 3.921167 3.442303 8 H 3.922138 3.496926 2.186152 1.090817 2.131020 9 H 3.395344 3.962683 3.468183 2.134458 1.088226 10 H 2.134007 3.468640 3.956465 3.391532 2.182776 11 O 4.298769 3.206139 2.904546 3.868235 4.746925 12 C 2.443829 1.347848 2.487365 3.782449 4.223170 13 H 3.454614 2.150145 2.786517 4.232657 4.930505 14 H 2.703309 2.140404 3.486965 4.664928 4.881755 15 C 3.778028 2.485068 1.346161 2.438364 3.673271 16 H 4.227038 2.779947 2.148966 3.452849 4.604719 17 H 4.659096 3.484773 2.138729 2.694946 4.037758 18 O 4.930068 4.003531 4.578089 5.805375 6.398742 19 S 4.020242 3.098555 3.453357 4.538386 5.144938 6 7 8 9 10 6 C 0.000000 7 H 2.130313 0.000000 8 H 3.439718 5.011739 0.000000 9 H 2.183850 4.305988 2.494832 0.000000 10 H 1.089595 2.491972 4.305012 2.458328 0.000000 11 O 4.934426 4.901797 4.208513 5.632881 5.904815 12 C 3.677550 2.640470 4.659158 5.309230 4.575304 13 H 4.604765 3.716612 4.937409 6.013436 5.562638 14 H 4.046348 2.439801 5.614100 5.940053 4.766380 15 C 4.213645 4.656787 2.632197 4.570468 5.301070 16 H 4.922914 4.933207 3.713133 5.562837 6.007224 17 H 4.869590 5.610086 2.426494 4.756964 5.929045 18 O 6.009488 4.985204 6.432197 7.399101 6.832515 19 S 4.919044 4.318369 5.138001 6.103962 5.787964 11 12 13 14 15 11 O 0.000000 12 C 3.214180 0.000000 13 H 3.060931 1.081118 0.000000 14 H 3.986790 1.080855 1.795135 0.000000 15 C 2.568555 2.942402 2.719542 4.022914 0.000000 16 H 2.472486 2.709148 2.109974 3.733395 1.080997 17 H 3.054306 4.023116 3.745505 5.103217 1.081589 18 O 2.593118 3.165649 2.939232 3.258940 4.439607 19 S 1.417811 2.717129 2.727325 3.146728 3.450582 16 17 18 19 16 H 0.000000 17 H 1.799284 0.000000 18 O 3.862301 5.227099 0.000000 19 S 3.170483 4.201210 1.415272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256361 0.6449530 0.5674781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8847877442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967735573903E-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 -0.000037527 0.000043808 0.000019635 2 6 -0.000456230 0.000157067 0.000499325 3 6 -0.000689847 0.000124670 0.000551915 4 6 -0.000645189 -0.000067662 0.000353717 5 6 -0.000190172 -0.000159849 -0.000155633 6 6 0.000123918 -0.000118223 -0.000382920 7 1 0.000014715 0.000008971 -0.000005739 8 1 -0.000078666 -0.000012988 0.000049001 9 1 -0.000005505 -0.000024594 -0.000032110 10 1 0.000046835 -0.000010657 -0.000067303 11 8 0.001613705 0.000212475 -0.001235811 12 6 -0.000724378 0.000297947 0.001071166 13 1 -0.000063718 0.000040895 0.000073484 14 1 -0.000059316 0.000029911 0.000116926 15 6 -0.001069307 0.000241883 0.000986158 16 1 -0.000081996 0.000028689 0.000071908 17 1 -0.000122425 0.000005466 0.000128200 18 8 0.000110342 -0.001054685 -0.000263036 19 16 0.002314761 0.000256876 -0.001778883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314761 RMS 0.000593455 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 = 0.005227422 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.76865 # 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 -1.623187 -1.555723 0.136575 2 6 0 -0.675774 -0.597206 0.728705 3 6 0 -1.005698 0.844735 0.603122 4 6 0 -2.251180 1.195524 -0.096803 5 6 0 -3.078822 0.258757 -0.599553 6 6 0 -2.756834 -1.156479 -0.473201 7 1 0 -1.370495 -2.611314 0.233551 8 1 0 -2.471443 2.259803 -0.189814 9 1 0 -4.002134 0.519554 -1.113125 10 1 0 -3.466051 -1.869371 -0.892669 11 8 0 1.590816 1.191155 -0.709864 12 6 0 0.444904 -1.039890 1.331748 13 1 0 1.130380 -0.407800 1.878671 14 1 0 0.702848 -2.086664 1.408121 15 6 0 -0.200906 1.818663 1.066838 16 1 0 0.728031 1.641402 1.590403 17 1 0 -0.409668 2.871610 0.934975 18 8 0 3.230424 -0.746610 -0.171514 19 16 0 2.060699 -0.145463 -0.692850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472061 0.000000 3 C 2.522134 1.484525 0.000000 4 C 2.831643 2.525321 1.471113 0.000000 5 C 2.439897 2.876036 2.467314 1.347323 0.000000 6 C 1.347731 2.467423 2.868764 2.435011 1.456892 7 H 1.089738 2.187337 3.494844 3.921320 3.442347 8 H 3.922283 3.497228 2.186223 1.090805 2.130957 9 H 3.395278 3.962848 3.468411 2.134405 1.088245 10 H 2.133979 3.468847 3.956905 3.391592 2.182841 11 O 4.311800 3.225701 2.930158 3.890604 4.763093 12 C 2.443670 1.347423 2.487359 3.782420 4.222920 13 H 3.454672 2.149532 2.785444 4.231795 4.929835 14 H 2.703547 2.140255 3.487156 4.665173 4.881883 15 C 3.778195 2.485208 1.345831 2.438440 3.673223 16 H 4.226518 2.779309 2.148306 3.452705 4.604318 17 H 4.659544 3.485117 2.138597 2.695365 4.038088 18 O 4.930225 4.011371 4.590988 5.815965 6.403168 19 S 4.030856 3.116597 3.473158 4.554758 5.156237 6 7 8 9 10 6 C 0.000000 7 H 2.130254 0.000000 8 H 3.439874 5.011896 0.000000 9 H 2.183886 4.305972 2.494791 0.000000 10 H 1.089567 2.492028 4.305035 2.458241 0.000000 11 O 4.946662 4.911025 4.232542 5.647545 5.913725 12 C 3.677304 2.640281 4.659206 5.308994 4.575111 13 H 4.604591 3.717024 4.936382 6.012780 5.562705 14 H 4.046482 2.440004 5.614383 5.940194 4.766609 15 C 4.213782 4.656931 2.632322 4.570477 5.301173 16 H 4.922487 4.932590 3.713250 5.562559 6.006787 17 H 4.870076 5.610493 2.427009 4.757382 5.929473 18 O 6.008849 4.980929 6.445940 7.402682 6.828135 19 S 4.927376 4.325706 5.155450 6.113659 5.792820 11 12 13 14 15 11 O 0.000000 12 C 3.234016 0.000000 13 H 3.077202 1.080990 0.000000 14 H 4.002305 1.080788 1.795212 0.000000 15 C 2.600135 2.942546 2.718185 4.023037 0.000000 16 H 2.497669 2.708577 2.108130 3.732605 1.080955 17 H 3.087290 4.023376 3.743907 5.103532 1.081511 18 O 2.594816 3.178826 2.954359 3.267970 4.459615 19 S 1.416907 2.740401 2.747187 3.166402 3.474068 16 17 18 19 16 H 0.000000 17 H 1.799266 0.000000 18 O 3.881871 5.250343 0.000000 19 S 3.190946 4.225548 1.414718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143738 0.6414379 0.5654810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088718682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995963670454E-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=1.84D-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=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 -0.000028001 0.000045043 0.000017370 2 6 -0.000425041 0.000152584 0.000458765 3 6 -0.000650797 0.000117205 0.000512296 4 6 -0.000614461 -0.000068820 0.000334634 5 6 -0.000183677 -0.000153299 -0.000132949 6 6 0.000120436 -0.000111202 -0.000351656 7 1 0.000014941 0.000009174 -0.000005371 8 1 -0.000075144 -0.000013555 0.000046714 9 1 -0.000006112 -0.000023607 -0.000027949 10 1 0.000045251 -0.000009414 -0.000061561 11 8 0.001529127 0.000207902 -0.001103022 12 6 -0.000647927 0.000292269 0.000947943 13 1 -0.000059213 0.000038836 0.000068900 14 1 -0.000050908 0.000029013 0.000101305 15 6 -0.000988939 0.000226655 0.000883595 16 1 -0.000077529 0.000027495 0.000068586 17 1 -0.000111452 0.000006119 0.000111254 18 8 0.000081971 -0.000986602 -0.000249771 19 16 0.002127475 0.000214203 -0.001619083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127475 RMS 0.000545482 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 = 0.005304663 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.03787 # 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 -1.623511 -1.555264 0.136720 2 6 0 -0.680594 -0.595391 0.734190 3 6 0 -1.013319 0.846311 0.609245 4 6 0 -2.258477 1.194835 -0.092785 5 6 0 -3.081187 0.256849 -0.601141 6 6 0 -2.755392 -1.157871 -0.477343 7 1 0 -1.368352 -2.610362 0.232698 8 1 0 -2.482112 2.258628 -0.183136 9 1 0 -4.003565 0.516084 -1.117213 10 1 0 -3.460610 -1.871681 -0.901889 11 8 0 1.604596 1.192922 -0.719496 12 6 0 0.437252 -1.036353 1.342888 13 1 0 1.122550 -0.401952 1.887134 14 1 0 0.696231 -2.082631 1.421666 15 6 0 -0.212740 1.821261 1.077258 16 1 0 0.717353 1.644939 1.599016 17 1 0 -0.425377 2.873938 0.950107 18 8 0 3.231446 -0.755646 -0.173591 19 16 0 2.069915 -0.144384 -0.700059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472216 0.000000 3 C 2.522534 1.484865 0.000000 4 C 2.831766 2.525572 1.471303 0.000000 5 C 2.439879 2.876155 2.467503 1.347254 0.000000 6 C 1.347645 2.467586 2.869187 2.435167 1.457018 7 H 1.089748 2.187376 3.495200 3.921453 3.442382 8 H 3.922407 3.497482 2.186289 1.090794 2.130900 9 H 3.395215 3.962979 3.468612 2.134359 1.088262 10 H 2.133955 3.469029 3.957302 3.391651 2.182900 11 O 4.325079 3.245514 2.956209 3.913579 4.779832 12 C 2.443533 1.347049 2.487330 3.782369 4.222680 13 H 3.454697 2.148960 2.784439 4.230975 4.929192 14 H 2.703776 2.140129 3.487305 4.665367 4.881987 15 C 3.778334 2.485315 1.345545 2.438534 3.673199 16 H 4.226021 2.778715 2.147715 3.452586 4.603953 17 H 4.659931 3.485398 2.138489 2.695787 4.038422 18 O 4.930141 4.019180 4.604034 5.826677 6.407595 19 S 4.041309 3.134610 3.493149 4.571353 5.167651 6 7 8 9 10 6 C 0.000000 7 H 2.130204 0.000000 8 H 3.440015 5.012030 0.000000 9 H 2.183917 4.305957 2.494750 0.000000 10 H 1.089540 2.492084 4.305057 2.458167 0.000000 11 O 4.959269 4.920372 4.257299 5.662840 5.922953 12 C 3.677088 2.640120 4.659220 5.308767 4.574946 13 H 4.604410 3.717368 4.935412 6.012149 5.562743 14 H 4.046618 2.440215 5.614605 5.940312 4.766838 15 C 4.213916 4.657038 2.632476 4.570507 5.301274 16 H 4.922089 4.931995 3.713389 5.562308 6.006373 17 H 4.870530 5.610831 2.427552 4.757806 5.929876 18 O 6.008017 4.976262 6.459929 7.406288 6.823457 19 S 4.935619 4.332755 5.173261 6.123511 5.797499 11 12 13 14 15 11 O 0.000000 12 C 3.253581 0.000000 13 H 3.093624 1.080880 0.000000 14 H 4.017331 1.080729 1.795297 0.000000 15 C 2.631700 2.942619 2.716905 4.023086 0.000000 16 H 2.523296 2.708022 2.106409 3.731846 1.080923 17 H 3.119964 4.023528 3.742399 5.103719 1.081439 18 O 2.596453 3.191556 2.969702 3.276134 4.479675 19 S 1.416081 2.763120 2.767203 3.185205 3.497589 16 17 18 19 16 H 0.000000 17 H 1.799265 0.000000 18 O 3.902001 5.273417 0.000000 19 S 3.211986 4.249682 1.414201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033839 0.6379370 0.5634574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1361796050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102192648491E-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-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 -0.000018594 0.000045703 0.000013598 2 6 -0.000393679 0.000147450 0.000418667 3 6 -0.000611694 0.000110508 0.000473393 4 6 -0.000582202 -0.000069151 0.000313016 5 6 -0.000177766 -0.000146876 -0.000111539 6 6 0.000114671 -0.000104369 -0.000319561 7 1 0.000015175 0.000009343 -0.000005335 8 1 -0.000071287 -0.000013924 0.000043836 9 1 -0.000006715 -0.000022639 -0.000024066 10 1 0.000043163 -0.000008320 -0.000055711 11 8 0.001450108 0.000202103 -0.000986500 12 6 -0.000580643 0.000283875 0.000840478 13 1 -0.000055075 0.000036688 0.000064453 14 1 -0.000043770 0.000027964 0.000087959 15 6 -0.000918155 0.000213055 0.000796215 16 1 -0.000073494 0.000026398 0.000065293 17 1 -0.000102181 0.000006450 0.000097398 18 8 0.000056124 -0.000921516 -0.000236267 19 16 0.001956013 0.000177256 -0.001475326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956013 RMS 0.000502050 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 = 0.005445410 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.30709 # 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 -1.623732 -1.554758 0.136828 2 6 0 -0.685432 -0.593479 0.739612 3 6 0 -1.021096 0.847906 0.615370 4 6 0 -2.265949 1.194093 -0.088712 5 6 0 -3.083683 0.254853 -0.602594 6 6 0 -2.753919 -1.159289 -0.481414 7 1 0 -1.365992 -2.609334 0.231757 8 1 0 -2.493070 2.257360 -0.176374 9 1 0 -4.005194 0.512470 -1.121053 10 1 0 -3.455072 -1.874055 -0.910989 11 8 0 1.618771 1.194807 -0.728862 12 6 0 0.429811 -1.032636 1.353633 13 1 0 1.114610 -0.396016 1.895723 14 1 0 0.690039 -2.078394 1.434460 15 6 0 -0.224671 1.823936 1.087486 16 1 0 0.706309 1.648675 1.607966 17 1 0 -0.441044 2.876288 0.964585 18 8 0 3.232320 -0.764831 -0.175701 19 16 0 2.079098 -0.143393 -0.707207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472350 0.000000 3 C 2.522888 1.485159 0.000000 4 C 2.831871 2.525781 1.471474 0.000000 5 C 2.439856 2.876246 2.467673 1.347195 0.000000 6 C 1.347569 2.467729 2.869571 2.435310 1.457130 7 H 1.089757 2.187407 3.495514 3.921566 3.442408 8 H 3.922510 3.497694 2.186350 1.090781 2.130849 9 H 3.395153 3.963082 3.468793 2.134318 1.088278 10 H 2.133934 3.469188 3.957661 3.391709 2.182954 11 O 4.338590 3.265538 2.982650 3.937111 4.797138 12 C 2.443412 1.346717 2.487288 3.782301 4.222450 13 H 3.454694 2.148426 2.783503 4.230202 4.928578 14 H 2.703994 2.140025 3.487423 4.665521 4.882070 15 C 3.778452 2.485400 1.345296 2.438639 3.673192 16 H 4.225556 2.778172 2.147187 3.452489 4.603624 17 H 4.660269 3.485631 2.138398 2.696200 4.038751 18 O 4.929798 4.026902 4.617171 5.837458 6.412011 19 S 4.051580 3.152537 3.513273 4.588119 5.179174 6 7 8 9 10 6 C 0.000000 7 H 2.130160 0.000000 8 H 3.440142 5.012143 0.000000 9 H 2.183943 4.305943 2.494710 0.000000 10 H 1.089514 2.492139 4.305078 2.458102 0.000000 11 O 4.972265 4.929817 4.282698 5.678766 5.932535 12 C 3.676897 2.639979 4.659208 5.308549 4.574802 13 H 4.604224 3.717653 4.934505 6.011546 5.562753 14 H 4.046749 2.440422 5.614777 5.940407 4.767057 15 C 4.214045 4.657120 2.632647 4.570552 5.301371 16 H 4.921722 4.931432 3.713542 5.562084 6.005985 17 H 4.870953 5.611115 2.428100 4.758223 5.930253 18 O 6.007005 4.971186 6.474081 7.409912 6.818522 19 S 4.943792 4.339489 5.191349 6.133517 5.802048 11 12 13 14 15 11 O 0.000000 12 C 3.272906 0.000000 13 H 3.110200 1.080785 0.000000 14 H 4.031917 1.080676 1.795388 0.000000 15 C 2.663307 2.942649 2.715715 4.023091 0.000000 16 H 2.549383 2.707502 2.104822 3.731141 1.080898 17 H 3.152457 4.023609 3.740996 5.103822 1.081373 18 O 2.598020 3.203848 2.985216 3.283483 4.499794 19 S 1.415326 2.785312 2.787346 3.203194 3.521172 16 17 18 19 16 H 0.000000 17 H 1.799275 0.000000 18 O 3.922654 5.296377 0.000000 19 S 3.233587 4.273696 1.413721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926602 0.6344544 0.5614099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7668129169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104584808432E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=5.91D-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 -0.000009752 0.000045857 0.000009235 2 6 -0.000363118 0.000141858 0.000380320 3 6 -0.000573376 0.000104411 0.000436106 4 6 -0.000549240 -0.000068771 0.000290097 5 6 -0.000172151 -0.000140655 -0.000091981 6 6 0.000107436 -0.000097839 -0.000287964 7 1 0.000015368 0.000009479 -0.000005483 8 1 -0.000067241 -0.000014094 0.000040611 9 1 -0.000007274 -0.000021699 -0.000020525 10 1 0.000040745 -0.000007380 -0.000049994 11 8 0.001375830 0.000195359 -0.000884589 12 6 -0.000521668 0.000273837 0.000747166 13 1 -0.000051317 0.000034527 0.000060204 14 1 -0.000037727 0.000026860 0.000076612 15 6 -0.000855290 0.000200288 0.000721720 16 1 -0.000069832 0.000025302 0.000062122 17 1 -0.000094232 0.000006510 0.000086029 18 8 0.000032506 -0.000859993 -0.000222875 19 16 0.001800335 0.000146143 -0.001346812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800335 RMS 0.000462877 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 = 0.005628925 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.57632 # 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 -1.623845 -1.554209 0.136886 2 6 0 -0.690263 -0.591479 0.744943 3 6 0 -1.028999 0.849516 0.621470 4 6 0 -2.273557 1.193300 -0.084629 5 6 0 -3.086307 0.252775 -0.603904 6 6 0 -2.752438 -1.160731 -0.485377 7 1 0 -1.363410 -2.608231 0.230702 8 1 0 -2.504245 2.256002 -0.169618 9 1 0 -4.007025 0.508722 -1.124629 10 1 0 -3.449489 -1.876488 -0.919886 11 8 0 1.633331 1.196804 -0.737978 12 6 0 0.422570 -1.028763 1.364006 13 1 0 1.106575 -0.390007 1.904420 14 1 0 0.684242 -2.073977 1.446563 15 6 0 -0.236710 1.826681 1.097566 16 1 0 0.694909 1.652594 1.617254 17 1 0 -0.456721 2.878660 0.978529 18 8 0 3.233034 -0.774148 -0.177835 19 16 0 2.088241 -0.142481 -0.714296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472467 0.000000 3 C 2.523204 1.485414 0.000000 4 C 2.831960 2.525955 1.471628 0.000000 5 C 2.439827 2.876315 2.467825 1.347144 0.000000 6 C 1.347500 2.467854 2.869921 2.435444 1.457229 7 H 1.089766 2.187432 3.495790 3.921663 3.442427 8 H 3.922596 3.497872 2.186407 1.090769 2.130802 9 H 3.395092 3.963163 3.468954 2.134282 1.088294 10 H 2.133918 3.469328 3.957986 3.391765 2.183004 11 O 4.352316 3.285741 3.009436 3.961143 4.814992 12 C 2.443303 1.346422 2.487236 3.782223 4.222230 13 H 3.454669 2.147930 2.782634 4.229476 4.927994 14 H 2.704196 2.139937 3.487518 4.665642 4.882134 15 C 3.778554 2.485468 1.345080 2.438750 3.673198 16 H 4.225127 2.777678 2.146714 3.452413 4.603329 17 H 4.660566 3.485825 2.138321 2.696598 4.039071 18 O 4.929181 4.034494 4.630345 5.848255 6.416399 19 S 4.061659 3.170341 3.533485 4.605006 5.190796 6 7 8 9 10 6 C 0.000000 7 H 2.130123 0.000000 8 H 3.440257 5.012238 0.000000 9 H 2.183965 4.305928 2.494671 0.000000 10 H 1.089489 2.492193 4.305097 2.458047 0.000000 11 O 4.985653 4.939341 4.308650 5.695311 5.942497 12 C 3.676725 2.639852 4.659177 5.308340 4.574673 13 H 4.604034 3.717886 4.933662 6.010970 5.562738 14 H 4.046872 2.440619 5.614909 5.940483 4.767264 15 C 4.214170 4.657183 2.632829 4.570607 5.301464 16 H 4.921388 4.930906 3.713705 5.561884 6.005626 17 H 4.871346 5.611355 2.428642 4.758628 5.930605 18 O 6.005822 4.965688 6.488316 7.413544 6.813362 19 S 4.951910 4.345900 5.209638 6.143672 5.806505 11 12 13 14 15 11 O 0.000000 12 C 3.292025 0.000000 13 H 3.126932 1.080704 0.000000 14 H 4.046108 1.080629 1.795481 0.000000 15 C 2.694999 2.942653 2.714615 4.023069 0.000000 16 H 2.575946 2.707025 2.103367 3.730493 1.080878 17 H 3.184863 4.023643 3.739700 5.103868 1.081311 18 O 2.599512 3.215713 3.000863 3.290071 4.519965 19 S 1.414633 2.807009 2.807599 3.220435 3.544833 16 17 18 19 16 H 0.000000 17 H 1.799295 0.000000 18 O 3.943792 5.319255 0.000000 19 S 3.255733 4.297649 1.413275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821944 0.6309935 0.5593417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4008888267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106793221063E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=5.97D-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 -0.000001804 0.000045583 0.000005025 2 6 -0.000334098 0.000135915 0.000344638 3 6 -0.000536418 0.000098737 0.000401130 4 6 -0.000516244 -0.000067812 0.000266880 5 6 -0.000166538 -0.000134674 -0.000074683 6 6 0.000099442 -0.000091647 -0.000257838 7 1 0.000015467 0.000009590 -0.000005684 8 1 -0.000063126 -0.000014079 0.000037236 9 1 -0.000007729 -0.000020782 -0.000017388 10 1 0.000038155 -0.000006581 -0.000044588 11 8 0.001305647 0.000187920 -0.000795470 12 6 -0.000470080 0.000262787 0.000666355 13 1 -0.000047919 0.000032398 0.000056185 14 1 -0.000032629 0.000025742 0.000066996 15 6 -0.000798877 0.000187940 0.000657852 16 1 -0.000066479 0.000024162 0.000059087 17 1 -0.000087298 0.000006350 0.000076619 18 8 0.000010852 -0.000802159 -0.000209888 19 16 0.001659673 0.000120609 -0.001232463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659673 RMS 0.000427594 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 = 0.005844750 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 4.84554 # 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 -1.623851 -1.553619 0.136889 2 6 0 -0.695068 -0.589402 0.750166 3 6 0 -1.037000 0.851139 0.627525 4 6 0 -2.281268 1.192457 -0.080570 5 6 0 -3.089053 0.250620 -0.605070 6 6 0 -2.750964 -1.162195 -0.489207 7 1 0 -1.360609 -2.607058 0.229524 8 1 0 -2.515573 2.254562 -0.162943 9 1 0 -4.009050 0.504846 -1.127940 10 1 0 -3.443901 -1.878974 -0.928526 11 8 0 1.648255 1.198906 -0.746857 12 6 0 0.415515 -1.024756 1.374037 13 1 0 1.098457 -0.383935 1.913213 14 1 0 0.678806 -2.069404 1.458037 15 6 0 -0.248862 1.829487 1.107532 16 1 0 0.683167 1.656673 1.626879 17 1 0 -0.472438 2.881051 0.992034 18 8 0 3.233575 -0.783578 -0.179982 19 16 0 2.097342 -0.141638 -0.721333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472570 0.000000 3 C 2.523486 1.485637 0.000000 4 C 2.832035 2.526099 1.471768 0.000000 5 C 2.439795 2.876364 2.467962 1.347099 0.000000 6 C 1.347439 2.467964 2.870240 2.435567 1.457318 7 H 1.089776 2.187453 3.496035 3.921745 3.442439 8 H 3.922666 3.498019 2.186461 1.090757 2.130760 9 H 3.395032 3.963223 3.469100 2.134250 1.088310 10 H 2.133904 3.469450 3.958281 3.391818 2.183051 11 O 4.366243 3.306098 3.036521 3.985615 4.833367 12 C 2.443204 1.346158 2.487180 3.782136 4.222019 13 H 3.454627 2.147470 2.781830 4.228797 4.927438 14 H 2.704385 2.139864 3.487594 4.665736 4.882180 15 C 3.778644 2.485525 1.344891 2.438866 3.673215 16 H 4.224734 2.777231 2.146291 3.452355 4.603067 17 H 4.660828 3.485987 2.138255 2.696979 4.039379 18 O 4.928282 4.041920 4.643510 5.859018 6.420740 19 S 4.071549 3.188002 3.553748 4.621971 5.202507 6 7 8 9 10 6 C 0.000000 7 H 2.130091 0.000000 8 H 3.440361 5.012317 0.000000 9 H 2.183984 4.305914 2.494633 0.000000 10 H 1.089465 2.492246 4.305116 2.457999 0.000000 11 O 4.999430 4.948933 4.335069 5.712446 5.952847 12 C 3.676569 2.639737 4.659132 5.308140 4.574558 13 H 4.603841 3.718076 4.932880 6.010421 5.562700 14 H 4.046988 2.440806 5.615008 5.940542 4.767458 15 C 4.214291 4.657232 2.633016 4.570669 5.301555 16 H 4.921086 4.930418 3.713876 5.561711 6.005296 17 H 4.871713 5.611560 2.429169 4.759019 5.930934 18 O 6.004472 4.959769 6.502560 7.417161 6.808003 19 S 4.959989 4.351994 5.228055 6.153966 5.810907 11 12 13 14 15 11 O 0.000000 12 C 3.310967 0.000000 13 H 3.143825 1.080634 0.000000 14 H 4.059955 1.080587 1.795577 0.000000 15 C 2.726800 2.942639 2.713600 4.023030 0.000000 16 H 2.602991 2.706589 2.102031 3.729903 1.080863 17 H 3.217248 4.023644 3.738504 5.103873 1.081255 18 O 2.600929 3.227166 3.016606 3.295952 4.540173 19 S 1.413998 2.828253 2.827952 3.237001 3.568579 16 17 18 19 16 H 0.000000 17 H 1.799320 0.000000 18 O 3.965369 5.342065 0.000000 19 S 3.278401 4.321579 1.412860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719754 0.6275572 0.5572560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0385278082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108836085590E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004950 0.000044929 0.000001519 2 6 -0.000307078 0.000129700 0.000312197 3 6 -0.000501167 0.000093355 0.000368829 4 6 -0.000483765 -0.000066421 0.000244149 5 6 -0.000160620 -0.000128873 -0.000059904 6 6 0.000091288 -0.000085828 -0.000229844 7 1 0.000015438 0.000009666 -0.000005834 8 1 -0.000059038 -0.000013905 0.000033868 9 1 -0.000008038 -0.000019884 -0.000014683 10 1 0.000035528 -0.000005898 -0.000039604 11 8 0.001239010 0.000180023 -0.000717312 12 6 -0.000424987 0.000251102 0.000596501 13 1 -0.000044847 0.000030314 0.000052407 14 1 -0.000028338 0.000024627 0.000058856 15 6 -0.000747646 0.000175816 0.000602572 16 1 -0.000063366 0.000022963 0.000056155 17 1 -0.000081142 0.000006031 0.000068733 18 8 -0.000009061 -0.000747879 -0.000197530 19 16 0.001532879 0.000100162 -0.001131078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532879 RMS 0.000395800 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 = 0.006092648 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.11477 # 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 -1.623755 -1.552993 0.136842 2 6 0 -0.699837 -0.587258 0.755276 3 6 0 -1.045077 0.852770 0.633525 4 6 0 -2.289049 1.191569 -0.076564 5 6 0 -3.091908 0.248394 -0.606098 6 6 0 -2.749508 -1.163680 -0.492887 7 1 0 -1.357605 -2.605819 0.228231 8 1 0 -2.526996 2.253044 -0.156405 9 1 0 -4.011251 0.500855 -1.131000 10 1 0 -3.438339 -1.881505 -0.936872 11 8 0 1.663520 1.201107 -0.755511 12 6 0 0.408633 -1.020633 1.383756 13 1 0 1.090265 -0.377815 1.922092 14 1 0 0.673700 -2.064697 1.468946 15 6 0 -0.261123 1.832339 1.117411 16 1 0 0.671102 1.660885 1.636831 17 1 0 -0.488206 2.883450 1.005173 18 8 0 3.233932 -0.793104 -0.182135 19 16 0 2.106400 -0.140853 -0.728327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472660 0.000000 3 C 2.523739 1.485832 0.000000 4 C 2.832098 2.526218 1.471895 0.000000 5 C 2.439760 2.876396 2.468086 1.347059 0.000000 6 C 1.347384 2.468061 2.870533 2.435681 1.457397 7 H 1.089785 2.187469 3.496252 3.921816 3.442447 8 H 3.922723 3.498141 2.186513 1.090744 2.130720 9 H 3.394974 3.963267 3.469233 2.134222 1.088324 10 H 2.133893 3.469558 3.958549 3.391870 2.183094 11 O 4.380358 3.326588 3.063863 4.010468 4.852224 12 C 2.443113 1.345922 2.487119 3.782044 4.221816 13 H 3.454571 2.147043 2.781085 4.228162 4.926911 14 H 2.704559 2.139802 3.487655 4.665806 4.882213 15 C 3.778723 2.485571 1.344725 2.438984 3.673242 16 H 4.224375 2.776826 2.145913 3.452314 4.602836 17 H 4.661062 3.486123 2.138198 2.697342 4.039676 18 O 4.927098 4.049154 4.656621 5.869701 6.425006 19 S 4.081263 3.205514 3.574036 4.638977 5.214293 6 7 8 9 10 6 C 0.000000 7 H 2.130064 0.000000 8 H 3.440455 5.012382 0.000000 9 H 2.184000 4.305899 2.494597 0.000000 10 H 1.089442 2.492298 4.305133 2.457957 0.000000 11 O 5.013582 4.958591 4.361872 5.730128 5.963586 12 C 3.676426 2.639630 4.659075 5.307946 4.574452 13 H 4.603647 3.718230 4.932155 6.009900 5.562644 14 H 4.047095 2.440980 5.615079 5.940584 4.767639 15 C 4.214409 4.657269 2.633207 4.570739 5.301643 16 H 4.920817 4.929966 3.714052 5.561563 6.004996 17 H 4.872056 5.611735 2.429680 4.759395 5.931242 18 O 6.002953 4.953438 6.516746 7.420738 6.802458 19 S 4.968043 4.357797 5.246542 6.164381 5.815281 11 12 13 14 15 11 O 0.000000 12 C 3.329765 0.000000 13 H 3.160882 1.080575 0.000000 14 H 4.073504 1.080550 1.795672 0.000000 15 C 2.758721 2.942612 2.712664 4.022979 0.000000 16 H 2.630511 2.706192 2.100802 3.729363 1.080851 17 H 3.249648 4.023619 3.737401 5.103849 1.081202 18 O 2.602274 3.238225 3.032416 3.301183 4.560393 19 S 1.413414 2.849092 2.848404 3.252971 3.592409 16 17 18 19 16 H 0.000000 17 H 1.799348 0.000000 18 O 3.987329 5.364798 0.000000 19 S 3.301562 4.345505 1.412475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619891 0.6241481 0.5551566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6798394599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110729425177E-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=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010369 0.000043944 -0.000000956 2 6 -0.000282314 0.000123262 0.000283256 3 6 -0.000467813 0.000088139 0.000339345 4 6 -0.000452178 -0.000064733 0.000222426 5 6 -0.000154195 -0.000123199 -0.000047701 6 6 0.000083401 -0.000080375 -0.000204337 7 1 0.000015254 0.000009700 -0.000005870 8 1 -0.000055051 -0.000013609 0.000030623 9 1 -0.000008171 -0.000018996 -0.000012413 10 1 0.000032968 -0.000005307 -0.000035094 11 8 0.001175470 0.000171874 -0.000648355 12 6 -0.000385598 0.000238993 0.000536213 13 1 -0.000042071 0.000028283 0.000048880 14 1 -0.000024735 0.000023519 0.000051970 15 6 -0.000700543 0.000163858 0.000554108 16 1 -0.000060426 0.000021710 0.000053276 17 1 -0.000075582 0.000005604 0.000062021 18 8 -0.000027430 -0.000696876 -0.000185968 19 16 0.001418645 0.000084209 -0.001041424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418645 RMS 0.000367091 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 = 0.006373990 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.38399 # 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 -1.623568 -1.552334 0.136756 2 6 0 -0.704567 -0.585060 0.760278 3 6 0 -1.053213 0.854403 0.639463 4 6 0 -2.296871 1.190637 -0.072632 5 6 0 -3.094854 0.246104 -0.607004 6 6 0 -2.748078 -1.165183 -0.496411 7 1 0 -1.354420 -2.604520 0.226845 8 1 0 -2.538466 2.251455 -0.150044 9 1 0 -4.013604 0.496759 -1.133837 10 1 0 -3.432822 -1.884077 -0.944911 11 8 0 1.679101 1.203403 -0.763951 12 6 0 0.401903 -1.016417 1.393199 13 1 0 1.082006 -0.371662 1.931052 14 1 0 0.668885 -2.059880 1.479357 15 6 0 -0.273484 1.835223 1.127219 16 1 0 0.658742 1.665201 1.647090 17 1 0 -0.504025 2.885849 1.018000 18 8 0 3.234090 -0.802710 -0.184291 19 16 0 2.115416 -0.140110 -0.735292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472739 0.000000 3 C 2.523966 1.486003 0.000000 4 C 2.832150 2.526316 1.472011 0.000000 5 C 2.439722 2.876416 2.468199 1.347025 0.000000 6 C 1.347335 2.468146 2.870802 2.435788 1.457468 7 H 1.089794 2.187482 3.496445 3.921877 3.442451 8 H 3.922768 3.498241 2.186562 1.090732 2.130684 9 H 3.394917 3.963298 3.469354 2.134197 1.088339 10 H 2.133884 3.469653 3.958794 3.391921 2.183134 11 O 4.394654 3.347200 3.091425 4.035646 4.871519 12 C 2.443029 1.345709 2.487056 3.781948 4.221621 13 H 3.454506 2.146647 2.780395 4.227568 4.926411 14 H 2.704721 2.139751 3.487705 4.665858 4.882232 15 C 3.778795 2.485608 1.344579 2.439104 3.673277 16 H 4.224047 2.776458 2.145575 3.452289 4.602636 17 H 4.661270 3.486237 2.138146 2.697687 4.039961 18 O 4.925631 4.056180 4.669642 5.880257 6.429170 19 S 4.090824 3.222889 3.594330 4.655994 5.226139 6 7 8 9 10 6 C 0.000000 7 H 2.130040 0.000000 8 H 3.440541 5.012435 0.000000 9 H 2.184014 4.305884 2.494562 0.000000 10 H 1.089420 2.492349 4.305150 2.457922 0.000000 11 O 5.028090 4.968320 4.388982 5.748308 5.974700 12 C 3.676294 2.639532 4.659008 5.307760 4.574354 13 H 4.603454 3.718353 4.931482 6.009404 5.562575 14 H 4.047193 2.441144 5.615127 5.940613 4.767807 15 C 4.214525 4.657297 2.633400 4.570816 5.301729 16 H 4.920578 4.929547 3.714232 5.561441 6.004726 17 H 4.872378 5.611884 2.430171 4.759758 5.931531 18 O 6.001261 4.946714 6.530811 7.424238 6.796736 19 S 4.976084 4.363346 5.265046 6.174894 5.819648 11 12 13 14 15 11 O 0.000000 12 C 3.348452 0.000000 13 H 3.178111 1.080525 0.000000 14 H 4.086806 1.080517 1.795766 0.000000 15 C 2.790754 2.942574 2.711796 4.022920 0.000000 16 H 2.658479 2.705827 2.099666 3.728868 1.080841 17 H 3.282074 4.023575 3.736379 5.103802 1.081153 18 O 2.603552 3.248912 3.048269 3.305825 4.580592 19 S 1.412876 2.869585 2.868962 3.268431 3.616314 16 17 18 19 16 H 0.000000 17 H 1.799378 0.000000 18 O 4.009608 5.387436 0.000000 19 S 3.325176 4.369431 1.412116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522190 0.6207680 0.5530471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3249132370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112487190406E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000014391 0.000042660 -0.000002275 2 6 -0.000259858 0.000116622 0.000257833 3 6 -0.000436400 0.000083019 0.000312615 4 6 -0.000421767 -0.000062870 0.000202031 5 6 -0.000147145 -0.000117585 -0.000037969 6 6 0.000076077 -0.000075283 -0.000181451 7 1 0.000014910 0.000009680 -0.000005756 8 1 -0.000051209 -0.000013227 0.000027568 9 1 -0.000008120 -0.000018112 -0.000010558 10 1 0.000030541 -0.000004781 -0.000031068 11 8 0.001114651 0.000163636 -0.000586992 12 6 -0.000351235 0.000226597 0.000484280 13 1 -0.000039558 0.000026301 0.000045609 14 1 -0.000021726 0.000022418 0.000046159 15 6 -0.000656709 0.000152075 0.000510966 16 1 -0.000057598 0.000020414 0.000050404 17 1 -0.000070476 0.000005112 0.000056203 18 8 -0.000044414 -0.000648839 -0.000175331 19 16 0.001315646 0.000072160 -0.000962269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315646 RMS 0.000341081 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 = 0.006699834 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.65322 # 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 -1.623303 -1.551651 0.136649 2 6 0 -0.709258 -0.582821 0.765187 3 6 0 -1.061390 0.856029 0.645339 4 6 0 -2.304709 1.189664 -0.068786 5 6 0 -3.097872 0.243755 -0.607808 6 6 0 -2.746675 -1.166703 -0.499778 7 1 0 -1.351086 -2.603169 0.225399 8 1 0 -2.549940 2.249801 -0.143885 9 1 0 -4.016075 0.492571 -1.136489 10 1 0 -3.427361 -1.886682 -0.952643 11 8 0 1.694971 1.205789 -0.772179 12 6 0 0.395306 -1.012128 1.402407 13 1 0 1.073682 -0.365491 1.940095 14 1 0 0.664322 -2.054974 1.489339 15 6 0 -0.285926 1.838122 1.136964 16 1 0 0.646119 1.669592 1.657627 17 1 0 -0.519880 2.888234 1.030546 18 8 0 3.234037 -0.812379 -0.186447 19 16 0 2.124394 -0.139394 -0.742245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472809 0.000000 3 C 2.524170 1.486152 0.000000 4 C 2.832194 2.526396 1.472118 0.000000 5 C 2.439683 2.876424 2.468302 1.346994 0.000000 6 C 1.347290 2.468222 2.871049 2.435888 1.457532 7 H 1.089803 2.187492 3.496616 3.921929 3.442452 8 H 3.922804 3.498323 2.186608 1.090719 2.130651 9 H 3.394861 3.963316 3.469464 2.134175 1.088352 10 H 2.133877 3.469737 3.959019 3.391969 2.183171 11 O 4.409125 3.367928 3.119169 4.061092 4.891203 12 C 2.442950 1.345517 2.486991 3.781849 4.221433 13 H 3.454435 2.146280 2.779755 4.227013 4.925937 14 H 2.704871 2.139709 3.487743 4.665895 4.882241 15 C 3.778858 2.485638 1.344450 2.439225 3.673319 16 H 4.223749 2.776123 2.145273 3.452278 4.602464 17 H 4.661456 3.486331 2.138100 2.698015 4.040237 18 O 4.923887 4.062989 4.682536 5.890648 6.433198 19 S 4.100262 3.240148 3.614619 4.672996 5.238027 6 7 8 9 10 6 C 0.000000 7 H 2.130020 0.000000 8 H 3.440620 5.012479 0.000000 9 H 2.184025 4.305870 2.494529 0.000000 10 H 1.089399 2.492399 4.305165 2.457891 0.000000 11 O 5.042930 4.978131 4.416332 5.766928 5.986170 12 C 3.676172 2.639440 4.658934 5.307579 4.574263 13 H 4.603265 3.718452 4.930858 6.008933 5.562494 14 H 4.047284 2.441297 5.615157 5.940629 4.767962 15 C 4.214639 4.657315 2.633593 4.570898 5.301814 16 H 4.920367 4.929157 3.714415 5.561342 6.004484 17 H 4.872681 5.612012 2.430643 4.760108 5.931804 18 O 5.999387 4.939625 6.544704 7.427625 6.790833 19 S 4.984121 4.368693 5.283529 6.185480 5.824024 11 12 13 14 15 11 O 0.000000 12 C 3.367062 0.000000 13 H 3.195520 1.080482 0.000000 14 H 4.099911 1.080488 1.795859 0.000000 15 C 2.822876 2.942527 2.710990 4.022852 0.000000 16 H 2.686850 2.705488 2.098610 3.728410 1.080833 17 H 3.314514 4.023515 3.735432 5.103737 1.081108 18 O 2.604767 3.259257 3.064151 3.309945 4.600730 19 S 1.412380 2.889799 2.889647 3.283477 3.640280 16 17 18 19 16 H 0.000000 17 H 1.799409 0.000000 18 O 4.032135 5.409945 0.000000 19 S 3.349196 4.393348 1.411782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426463 0.6174184 0.5509310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9738095843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114121440097E-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 0.000017071 0.000041109 -0.000002455 2 6 -0.000239676 0.000109810 0.000235771 3 6 -0.000406888 0.000077912 0.000288441 4 6 -0.000392676 -0.000060930 0.000183112 5 6 -0.000139475 -0.000111981 -0.000030495 6 6 0.000069458 -0.000070539 -0.000161135 7 1 0.000014417 0.000009597 -0.000005488 8 1 -0.000047540 -0.000012790 0.000024743 9 1 -0.000007892 -0.000017226 -0.000009073 10 1 0.000028294 -0.000004300 -0.000027508 11 8 0.001056238 0.000155492 -0.000531813 12 6 -0.000321317 0.000213994 0.000439652 13 1 -0.000037281 0.000024376 0.000042600 14 1 -0.000019229 0.000021315 0.000041266 15 6 -0.000615453 0.000140531 0.000471936 16 1 -0.000054833 0.000019097 0.000047502 17 1 -0.000065724 0.000004590 0.000051072 18 8 -0.000060162 -0.000603457 -0.000165720 19 16 0.001222668 0.000063400 -0.000892407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222668 RMS 0.000317421 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 = 0.007080057 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 5.92245 # 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 -1.622977 -1.550948 0.136542 2 6 0 -0.713918 -0.580553 0.770021 3 6 0 -1.069595 0.857642 0.651156 4 6 0 -2.312543 1.188651 -0.065037 5 6 0 -3.100939 0.241355 -0.608531 6 6 0 -2.745299 -1.168238 -0.502995 7 1 0 -1.347635 -2.601775 0.223931 8 1 0 -2.561384 2.248087 -0.137942 9 1 0 -4.018632 0.488304 -1.138999 10 1 0 -3.421958 -1.889313 -0.960081 11 8 0 1.711105 1.208264 -0.780193 12 6 0 0.388815 -1.007788 1.411423 13 1 0 1.065292 -0.359322 1.949228 14 1 0 0.659967 -2.050003 1.498963 15 6 0 -0.298431 1.841023 1.146644 16 1 0 0.633274 1.674032 1.668397 17 1 0 -0.535751 2.890595 1.042828 18 8 0 3.233761 -0.822097 -0.188605 19 16 0 2.133339 -0.138689 -0.749204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472872 0.000000 3 C 2.524354 1.486283 0.000000 4 C 2.832231 2.526461 1.472216 0.000000 5 C 2.439642 2.876423 2.468396 1.346968 0.000000 6 C 1.347249 2.468290 2.871278 2.435982 1.457590 7 H 1.089811 2.187499 3.496769 3.921974 3.442449 8 H 3.922832 3.498390 2.186652 1.090707 2.130621 9 H 3.394807 3.963325 3.469565 2.134156 1.088366 10 H 2.133871 3.469811 3.959225 3.392015 2.183206 11 O 4.423771 3.388770 3.147060 4.086756 4.911226 12 C 2.442877 1.345342 2.486925 3.781747 4.221251 13 H 3.454359 2.145940 2.779161 4.226494 4.925487 14 H 2.705010 2.139673 3.487773 4.665918 4.882240 15 C 3.778914 2.485659 1.344336 2.439346 3.673367 16 H 4.223475 2.775816 2.145002 3.452278 4.602316 17 H 4.661622 3.486407 2.138059 2.698327 4.040501 18 O 4.921874 4.069579 4.695274 5.900836 6.437056 19 S 4.109614 3.257324 3.634896 4.689966 5.249942 6 7 8 9 10 6 C 0.000000 7 H 2.130004 0.000000 8 H 3.440692 5.012514 0.000000 9 H 2.184035 4.305855 2.494498 0.000000 10 H 1.089378 2.492449 4.305180 2.457864 0.000000 11 O 5.058076 4.988041 4.443859 5.785928 5.997973 12 C 3.676059 2.639354 4.658855 5.307403 4.574178 13 H 4.603080 3.718530 4.930278 6.008486 5.562407 14 H 4.047368 2.441440 5.615171 5.940634 4.768106 15 C 4.214750 4.657326 2.633785 4.570986 5.301898 16 H 4.920182 4.928794 3.714599 5.561264 6.004268 17 H 4.872966 5.612119 2.431096 4.760445 5.932062 18 O 5.997317 4.932203 6.558377 7.430855 6.784742 19 S 4.992164 4.373896 5.301959 6.196112 5.828420 11 12 13 14 15 11 O 0.000000 12 C 3.385634 0.000000 13 H 3.213120 1.080447 0.000000 14 H 4.112876 1.080462 1.795948 0.000000 15 C 2.855051 2.942471 2.710239 4.022777 0.000000 16 H 2.715558 2.705172 2.097625 3.727983 1.080827 17 H 3.346940 4.023441 3.734549 5.103657 1.081065 18 O 2.605921 3.269295 3.080056 3.313616 4.620765 19 S 1.411922 2.909813 2.910488 3.298213 3.664287 16 17 18 19 16 H 0.000000 17 H 1.799439 0.000000 18 O 4.054830 5.432286 0.000000 19 S 3.373566 4.417237 1.411470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332509 0.6141004 0.5488115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6265562416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115642577540E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018530 0.000039312 -0.000001609 2 6 -0.000221626 0.000102840 0.000216781 3 6 -0.000379179 0.000072790 0.000266546 4 6 -0.000364986 -0.000058977 0.000165684 5 6 -0.000131265 -0.000106392 -0.000024954 6 6 0.000063591 -0.000066111 -0.000143245 7 1 0.000013793 0.000009446 -0.000005077 8 1 -0.000044055 -0.000012325 0.000022158 9 1 -0.000007510 -0.000016338 -0.000007911 10 1 0.000026239 -0.000003849 -0.000024376 11 8 0.001000018 0.000147551 -0.000481634 12 6 -0.000295367 0.000201252 0.000401435 13 1 -0.000035222 0.000022508 0.000039864 14 1 -0.000017181 0.000020202 0.000037167 15 6 -0.000576249 0.000129291 0.000436052 16 1 -0.000052094 0.000017776 0.000044563 17 1 -0.000061241 0.000004063 0.000046460 18 8 -0.000074769 -0.000560485 -0.000157193 19 16 0.001138574 0.000057445 -0.000830711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138574 RMS 0.000295809 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 = 0.007534270 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.19168 # 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 -1.622606 -1.550233 0.136456 2 6 0 -0.718554 -0.578270 0.774807 3 6 0 -1.077816 0.859232 0.656918 4 6 0 -2.320351 1.187598 -0.061390 5 6 0 -3.104033 0.238909 -0.609197 6 6 0 -2.743946 -1.169787 -0.506071 7 1 0 -1.344104 -2.600349 0.222482 8 1 0 -2.572771 2.246315 -0.132222 9 1 0 -4.021237 0.483970 -1.141409 10 1 0 -3.416611 -1.891966 -0.967246 11 8 0 1.727476 1.210827 -0.787986 12 6 0 0.382403 -1.003420 1.420298 13 1 0 1.056827 -0.353173 1.958471 14 1 0 0.655773 -2.044992 1.508310 15 6 0 -0.310970 1.843908 1.156248 16 1 0 0.620253 1.678493 1.679349 17 1 0 -0.551605 2.892920 1.054846 18 8 0 3.233249 -0.831850 -0.190768 19 16 0 2.142261 -0.137976 -0.756193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472927 0.000000 3 C 2.524520 1.486398 0.000000 4 C 2.832262 2.526513 1.472305 0.000000 5 C 2.439601 2.876414 2.468482 1.346945 0.000000 6 C 1.347213 2.468350 2.871489 2.436070 1.457643 7 H 1.089820 2.187505 3.496905 3.922013 3.442445 8 H 3.922853 3.498443 2.186694 1.090695 2.130592 9 H 3.394754 3.963326 3.469658 2.134139 1.088379 10 H 2.133867 3.469877 3.959413 3.392060 2.183239 11 O 4.438591 3.409730 3.175064 4.112589 4.931538 12 C 2.442809 1.345183 2.486858 3.781645 4.221074 13 H 3.454281 2.145625 2.778609 4.226008 4.925062 14 H 2.705140 2.139643 3.487795 4.665931 4.882231 15 C 3.778963 2.485673 1.344236 2.439466 3.673420 16 H 4.223223 2.775533 2.144759 3.452289 4.602190 17 H 4.661769 3.486468 2.138021 2.698624 4.040755 18 O 4.919601 4.075952 4.707825 5.910785 6.440711 19 S 4.118922 3.274460 3.655162 4.706889 5.261868 6 7 8 9 10 6 C 0.000000 7 H 2.129989 0.000000 8 H 3.440758 5.012543 0.000000 9 H 2.184042 4.305841 2.494469 0.000000 10 H 1.089359 2.492497 4.305194 2.457840 0.000000 11 O 5.073501 4.998070 4.471509 5.805250 6.010082 12 C 3.675953 2.639275 4.658771 5.307233 4.574099 13 H 4.602901 3.718592 4.929738 6.008061 5.562314 14 H 4.047444 2.441573 5.615172 5.940630 4.768238 15 C 4.214858 4.657328 2.633975 4.571076 5.301979 16 H 4.920020 4.928453 3.714783 5.561204 6.004074 17 H 4.873234 5.612209 2.431530 4.760769 5.932305 18 O 5.995038 4.924481 6.571788 7.433887 6.778451 19 S 5.000222 4.379021 5.320311 6.206764 5.832845 11 12 13 14 15 11 O 0.000000 12 C 3.404208 0.000000 13 H 3.230927 1.080416 0.000000 14 H 4.125758 1.080439 1.796035 0.000000 15 C 2.887231 2.942409 2.709538 4.022696 0.000000 16 H 2.744522 2.704873 2.096705 3.727581 1.080821 17 H 3.379302 4.023356 3.733726 5.103564 1.081024 18 O 2.607020 3.279069 3.095993 3.316920 4.640649 19 S 1.411497 2.929712 2.931531 3.312753 3.688311 16 17 18 19 16 H 0.000000 17 H 1.799469 0.000000 18 O 4.077611 5.454410 0.000000 19 S 3.398225 4.441070 1.411178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240119 0.6108146 0.5466917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2831467758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117059618415E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.87D-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 0.000018938 0.000037297 0.000000075 2 6 -0.000205542 0.000095731 0.000200558 3 6 -0.000353157 0.000067620 0.000246586 4 6 -0.000338725 -0.000057070 0.000149715 5 6 -0.000122651 -0.000100811 -0.000021019 6 6 0.000058437 -0.000061994 -0.000127536 7 1 0.000013064 0.000009228 -0.000004554 8 1 -0.000040760 -0.000011845 0.000019811 9 1 -0.000007003 -0.000015451 -0.000007015 10 1 0.000024383 -0.000003416 -0.000021634 11 8 0.000945830 0.000139953 -0.000435499 12 6 -0.000272978 0.000188433 0.000368862 13 1 -0.000033366 0.000020692 0.000037391 14 1 -0.000015529 0.000019079 0.000033758 15 6 -0.000538705 0.000118439 0.000402580 16 1 -0.000049352 0.000016467 0.000041583 17 1 -0.000056976 0.000003559 0.000042250 18 8 -0.000088366 -0.000519708 -0.000149808 19 16 0.001062458 0.000053797 -0.000776107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062458 RMS 0.000275990 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 = 0.008066763 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.46091 # 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 -1.622209 -1.549515 0.136412 2 6 0 -0.723181 -0.575989 0.779570 3 6 0 -1.086043 0.860791 0.662628 4 6 0 -2.328119 1.186506 -0.057847 5 6 0 -3.107134 0.236423 -0.609829 6 6 0 -2.742614 -1.171350 -0.509015 7 1 0 -1.340528 -2.598901 0.221092 8 1 0 -2.584076 2.244490 -0.126725 9 1 0 -4.023857 0.479583 -1.143763 10 1 0 -3.411314 -1.894633 -0.974161 11 8 0 1.744061 1.213479 -0.795544 12 6 0 0.376035 -0.999047 1.429087 13 1 0 1.048271 -0.347066 1.967849 14 1 0 0.651685 -2.039966 1.517460 15 6 0 -0.323517 1.846765 1.165756 16 1 0 0.607105 1.682952 1.690420 17 1 0 -0.567406 2.895199 1.066585 18 8 0 3.232487 -0.841627 -0.192943 19 16 0 2.151168 -0.137236 -0.763234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472976 0.000000 3 C 2.524669 1.486499 0.000000 4 C 2.832288 2.526555 1.472388 0.000000 5 C 2.439560 2.876400 2.468560 1.346925 0.000000 6 C 1.347179 2.468404 2.871684 2.436153 1.457691 7 H 1.089828 2.187508 3.497025 3.922046 3.442439 8 H 3.922869 3.498485 2.186733 1.090683 2.130566 9 H 3.394702 3.963320 3.469744 2.134124 1.088391 10 H 2.133864 3.469937 3.959587 3.392103 2.183269 11 O 4.453589 3.430810 3.203145 4.138547 4.952092 12 C 2.442745 1.345037 2.486791 3.781542 4.220904 13 H 3.454202 2.145333 2.778095 4.225552 4.924659 14 H 2.705260 2.139618 3.487811 4.665934 4.882215 15 C 3.779004 2.485681 1.344147 2.439585 3.673477 16 H 4.222988 2.775269 2.144541 3.452308 4.602082 17 H 4.661900 3.486515 2.137985 2.698905 4.040998 18 O 4.917078 4.082114 4.720162 5.920465 6.444127 19 S 4.128229 3.291600 3.675415 4.723756 5.273793 6 7 8 9 10 6 C 0.000000 7 H 2.129977 0.000000 8 H 3.440820 5.012567 0.000000 9 H 2.184048 4.305827 2.494441 0.000000 10 H 1.089339 2.492545 4.305208 2.457819 0.000000 11 O 5.089180 5.008242 4.499229 5.824838 6.022471 12 C 3.675853 2.639200 4.658684 5.307067 4.574024 13 H 4.602728 3.718640 4.929233 6.007658 5.562220 14 H 4.047513 2.441699 5.615163 5.940617 4.768360 15 C 4.214963 4.657323 2.634164 4.571169 5.302057 16 H 4.919875 4.928130 3.714966 5.561160 6.003899 17 H 4.873486 5.612282 2.431947 4.761081 5.932533 18 O 5.992533 4.916494 6.584899 7.436678 6.771944 19 S 5.008305 4.384135 5.338567 6.217412 5.837306 11 12 13 14 15 11 O 0.000000 12 C 3.422828 0.000000 13 H 3.248964 1.080391 0.000000 14 H 4.138620 1.080419 1.796119 0.000000 15 C 2.919353 2.942340 2.708883 4.022610 0.000000 16 H 2.773642 2.704590 2.095845 3.727200 1.080816 17 H 3.411537 4.023262 3.732957 5.103462 1.080986 18 O 2.608065 3.288629 3.111979 3.319945 4.660330 19 S 1.411104 2.949591 2.952834 3.327220 3.712322 16 17 18 19 16 H 0.000000 17 H 1.799497 0.000000 18 O 4.100389 5.476264 0.000000 19 S 3.423103 4.464812 1.410903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149081 0.6075613 0.5445742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9435468274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118380467819E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018482 0.000035096 0.000002380 2 6 -0.000191223 0.000088492 0.000186749 3 6 -0.000328694 0.000062410 0.000228260 4 6 -0.000313882 -0.000055234 0.000135106 5 6 -0.000113812 -0.000095277 -0.000018331 6 6 0.000053921 -0.000058173 -0.000113764 7 1 0.000012259 0.000008943 -0.000003949 8 1 -0.000037656 -0.000011365 0.000017691 9 1 -0.000006407 -0.000014568 -0.000006325 10 1 0.000022713 -0.000002997 -0.000019229 11 8 0.000893626 0.000132793 -0.000392674 12 6 -0.000253806 0.000175602 0.000341247 13 1 -0.000031716 0.000018935 0.000035195 14 1 -0.000014226 0.000017940 0.000030950 15 6 -0.000502556 0.000108050 0.000370985 16 1 -0.000046594 0.000015188 0.000038581 17 1 -0.000052890 0.000003093 0.000038352 18 8 -0.000101025 -0.000480975 -0.000143577 19 16 0.000993485 0.000052048 -0.000727648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993485 RMS 0.000257763 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 = 0.008690567 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.73014 # 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 -1.621804 -1.548803 0.136433 2 6 0 -0.727810 -0.573722 0.784339 3 6 0 -1.094262 0.862309 0.668286 4 6 0 -2.335829 1.185373 -0.054410 5 6 0 -3.110221 0.233901 -0.610445 6 6 0 -2.741297 -1.172925 -0.511841 7 1 0 -1.336943 -2.597444 0.219799 8 1 0 -2.595276 2.242613 -0.121449 9 1 0 -4.026461 0.475153 -1.146095 10 1 0 -3.406062 -1.897311 -0.980854 11 8 0 1.760836 1.216226 -0.802845 12 6 0 0.369675 -0.994692 1.437849 13 1 0 1.039601 -0.341023 1.977400 14 1 0 0.647646 -2.034951 1.526502 15 6 0 -0.336035 1.849581 1.175144 16 1 0 0.593884 1.687387 1.701542 17 1 0 -0.583110 2.897423 1.078018 18 8 0 3.231463 -0.851415 -0.195141 19 16 0 2.160072 -0.136451 -0.770351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473020 0.000000 3 C 2.524803 1.486588 0.000000 4 C 2.832309 2.526587 1.472464 0.000000 5 C 2.439518 2.876380 2.468632 1.346907 0.000000 6 C 1.347149 2.468453 2.871865 2.436231 1.457734 7 H 1.089837 2.187510 3.497132 3.922075 3.442432 8 H 3.922880 3.498518 2.186770 1.090671 2.130542 9 H 3.394651 3.963309 3.469822 2.134110 1.088403 10 H 2.133862 3.469990 3.959746 3.392144 2.183297 11 O 4.468767 3.452018 3.231264 4.164586 4.972844 12 C 2.442685 1.344903 2.486723 3.781439 4.220738 13 H 3.454123 2.145061 2.777617 4.225123 4.924277 14 H 2.705371 2.139597 3.487821 4.665929 4.882192 15 C 3.779039 2.485682 1.344067 2.439703 3.673535 16 H 4.222767 2.775023 2.144343 3.452333 4.601989 17 H 4.662015 3.486550 2.137953 2.699172 4.041231 18 O 4.914314 4.088072 4.732256 5.929844 6.447274 19 S 4.137581 3.308796 3.695658 4.740561 5.285709 6 7 8 9 10 6 C 0.000000 7 H 2.129968 0.000000 8 H 3.440877 5.012585 0.000000 9 H 2.184053 4.305814 2.494415 0.000000 10 H 1.089321 2.492591 4.305220 2.457801 0.000000 11 O 5.105089 5.018578 4.526973 5.844640 6.035117 12 C 3.675760 2.639130 4.658594 5.306904 4.573952 13 H 4.602562 3.718677 4.928760 6.007275 5.562124 14 H 4.047575 2.441816 5.615144 5.940596 4.768472 15 C 4.215062 4.657310 2.634349 4.571263 5.302131 16 H 4.919745 4.927823 3.715147 5.561128 6.003739 17 H 4.873721 5.612340 2.432346 4.761380 5.932747 18 O 5.989786 4.908271 6.597676 7.439191 6.765204 19 S 5.016426 4.389305 5.356711 6.228036 5.841814 11 12 13 14 15 11 O 0.000000 12 C 3.441540 0.000000 13 H 3.267257 1.080370 0.000000 14 H 4.151531 1.080401 1.796199 0.000000 15 C 2.951347 2.942267 2.708272 4.022521 0.000000 16 H 2.802807 2.704321 2.095044 3.726839 1.080811 17 H 3.443567 4.023163 3.732240 5.103353 1.080949 18 O 2.609059 3.298031 3.128049 3.322789 4.679755 19 S 1.410737 2.969553 2.974465 3.341747 3.736285 16 17 18 19 16 H 0.000000 17 H 1.799523 0.000000 18 O 4.123075 5.497789 0.000000 19 S 3.448128 4.488419 1.410645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059189 0.6043405 0.5424612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6076996175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612186803E-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=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017343 0.000032732 0.000005114 2 6 -0.000178467 0.000081171 0.000175011 3 6 -0.000305693 0.000057159 0.000211309 4 6 -0.000290445 -0.000053489 0.000121768 5 6 -0.000104933 -0.000089832 -0.000016587 6 6 0.000049954 -0.000054644 -0.000101684 7 1 0.000011404 0.000008603 -0.000003290 8 1 -0.000034734 -0.000010892 0.000015781 9 1 -0.000005754 -0.000013696 -0.000005796 10 1 0.000021211 -0.000002590 -0.000017115 11 8 0.000843416 0.000126133 -0.000352649 12 6 -0.000237566 0.000162826 0.000318008 13 1 -0.000030255 0.000017234 0.000033259 14 1 -0.000013232 0.000016785 0.000028664 15 6 -0.000467632 0.000098192 0.000340888 16 1 -0.000043814 0.000013953 0.000035576 17 1 -0.000048964 0.000002677 0.000034711 18 8 -0.000112842 -0.000444189 -0.000138507 19 16 0.000931002 0.000051868 -0.000684461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931002 RMS 0.000240971 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 = 0.009413524 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 6.99937 # 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 -1.621406 -1.548106 0.136537 2 6 0 -0.732457 -0.571488 0.789141 3 6 0 -1.102461 0.863778 0.673892 4 6 0 -2.343469 1.184200 -0.051080 5 6 0 -3.113278 0.231348 -0.611064 6 6 0 -2.739994 -1.174515 -0.514557 7 1 0 -1.333381 -2.595991 0.218636 8 1 0 -2.606354 2.240686 -0.116391 9 1 0 -4.029022 0.470692 -1.148437 10 1 0 -3.400849 -1.899993 -0.987350 11 8 0 1.777780 1.219074 -0.809866 12 6 0 0.363283 -0.990382 1.446646 13 1 0 1.030789 -0.335071 1.987168 14 1 0 0.643592 -2.029977 1.535528 15 6 0 -0.348489 1.852343 1.184376 16 1 0 0.580649 1.691778 1.712640 17 1 0 -0.598667 2.899582 1.089108 18 8 0 3.230162 -0.861207 -0.197373 19 16 0 2.168984 -0.135598 -0.777568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473060 0.000000 3 C 2.524923 1.486665 0.000000 4 C 2.832326 2.526612 1.472534 0.000000 5 C 2.439476 2.876356 2.468697 1.346891 0.000000 6 C 1.347121 2.468497 2.872031 2.436305 1.457773 7 H 1.089845 2.187510 3.497225 3.922100 3.442423 8 H 3.922887 3.498542 2.186805 1.090659 2.130520 9 H 3.394602 3.963293 3.469894 2.134099 1.088414 10 H 2.133861 3.470037 3.959892 3.392183 2.183324 11 O 4.484130 3.473359 3.259381 4.190664 4.993753 12 C 2.442628 1.344780 2.486657 3.781335 4.220577 13 H 3.454045 2.144808 2.777173 4.224720 4.923914 14 H 2.705474 2.139578 3.487826 4.665918 4.882162 15 C 3.779065 2.485678 1.343997 2.439817 3.673593 16 H 4.222558 2.774792 2.144164 3.452363 4.601907 17 H 4.662115 3.486575 2.137923 2.699425 4.041451 18 O 4.911317 4.093836 4.744080 5.938893 6.450119 19 S 4.147025 3.326099 3.715890 4.757298 5.297609 6 7 8 9 10 6 C 0.000000 7 H 2.129960 0.000000 8 H 3.440929 5.012599 0.000000 9 H 2.184057 4.305800 2.494390 0.000000 10 H 1.089303 2.492637 4.305231 2.457784 0.000000 11 O 5.121207 5.029101 4.554693 5.864611 6.047997 12 C 3.675670 2.639064 4.658501 5.306745 4.573884 13 H 4.602402 3.718704 4.928316 6.006910 5.562027 14 H 4.047631 2.441925 5.615117 5.940567 4.768575 15 C 4.215156 4.657289 2.634531 4.571356 5.302199 16 H 4.919625 4.927527 3.715325 5.561104 6.003589 17 H 4.873940 5.612384 2.432731 4.761665 5.932944 18 O 5.986780 4.899843 6.610084 7.441386 6.758213 19 S 5.024598 4.394601 5.374731 6.238622 5.846378 11 12 13 14 15 11 O 0.000000 12 C 3.460397 0.000000 13 H 3.285843 1.080352 0.000000 14 H 4.164563 1.080384 1.796275 0.000000 15 C 2.983128 2.942192 2.707705 4.022429 0.000000 16 H 2.831891 2.704068 2.094304 3.726498 1.080806 17 H 3.475301 4.023059 3.731571 5.103239 1.080914 18 O 2.610005 3.307338 3.144245 3.325555 4.698864 19 S 1.410396 2.989706 2.996505 3.356472 3.760160 16 17 18 19 16 H 0.000000 17 H 1.799547 0.000000 18 O 4.145576 5.518922 0.000000 19 S 3.473218 4.511839 1.410402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970249 0.6011525 0.5403547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2755378849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120761230995E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-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=9.67D-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 0.000015687 0.000030243 0.000008093 2 6 -0.000167096 0.000073791 0.000165058 3 6 -0.000284062 0.000051888 0.000195492 4 6 -0.000268390 -0.000051846 0.000109596 5 6 -0.000096195 -0.000084530 -0.000015497 6 6 0.000046442 -0.000051401 -0.000091060 7 1 0.000010528 0.000008215 -0.000002615 8 1 -0.000031994 -0.000010428 0.000014060 9 1 -0.000005075 -0.000012844 -0.000005379 10 1 0.000019863 -0.000002197 -0.000015258 11 8 0.000795293 0.000120018 -0.000315093 12 6 -0.000223988 0.000150188 0.000298596 13 1 -0.000028989 0.000015592 0.000031577 14 1 -0.000012511 0.000015615 0.000026837 15 6 -0.000433857 0.000088923 0.000312079 16 1 -0.000041023 0.000012775 0.000032601 17 1 -0.000045180 0.000002324 0.000031277 18 8 -0.000123900 -0.000409267 -0.000134581 19 16 0.000874447 0.000052940 -0.000645783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874447 RMS 0.000225500 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 = 0.010248298 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.26860 # 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 -1.621032 -1.547435 0.136740 2 6 0 -0.737137 -0.569301 0.794002 3 6 0 -1.110626 0.865186 0.679441 4 6 0 -2.351023 1.182984 -0.047858 5 6 0 -3.116289 0.228766 -0.611698 6 6 0 -2.738702 -1.176119 -0.517173 7 1 0 -1.329872 -2.594555 0.217630 8 1 0 -2.617289 2.238710 -0.111547 9 1 0 -4.031518 0.466210 -1.150810 10 1 0 -3.395668 -1.902677 -0.993671 11 8 0 1.794872 1.222029 -0.816578 12 6 0 0.356814 -0.986143 1.455544 13 1 0 1.021800 -0.329237 1.997205 14 1 0 0.639456 -2.025072 1.544631 15 6 0 -0.360837 1.855039 1.193412 16 1 0 0.567460 1.696106 1.723635 17 1 0 -0.614021 2.901671 1.099807 18 8 0 3.228571 -0.870991 -0.199655 19 16 0 2.177916 -0.134656 -0.784907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473095 0.000000 3 C 2.525031 1.486732 0.000000 4 C 2.832340 2.526630 1.472598 0.000000 5 C 2.439435 2.876329 2.468755 1.346877 0.000000 6 C 1.347095 2.468537 2.872185 2.436374 1.457810 7 H 1.089853 2.187509 3.497306 3.922122 3.442414 8 H 3.922890 3.498559 2.186838 1.090647 2.130499 9 H 3.394554 3.963272 3.469958 2.134088 1.088424 10 H 2.133860 3.470080 3.960024 3.392219 2.183348 11 O 4.499682 3.494839 3.287450 4.216741 5.014783 12 C 2.442574 1.344665 2.486591 3.781232 4.220419 13 H 3.453968 2.144572 2.776759 4.224338 4.923568 14 H 2.705569 2.139561 3.487827 4.665899 4.882127 15 C 3.779084 2.485670 1.343934 2.439928 3.673649 16 H 4.222356 2.774574 2.144001 3.452394 4.601833 17 H 4.662200 3.486592 2.137895 2.699666 4.041659 18 O 4.908093 4.099415 4.755602 5.947582 6.452634 19 S 4.156606 3.343561 3.736109 4.773961 5.309489 6 7 8 9 10 6 C 0.000000 7 H 2.129953 0.000000 8 H 3.440978 5.012609 0.000000 9 H 2.184059 4.305788 2.494367 0.000000 10 H 1.089285 2.492681 4.305242 2.457768 0.000000 11 O 5.137514 5.039834 4.582343 5.884708 6.061094 12 C 3.675585 2.639002 4.658405 5.306587 4.573818 13 H 4.602248 3.718725 4.927895 6.006560 5.561931 14 H 4.047680 2.442027 5.615082 5.940530 4.768667 15 C 4.215242 4.657260 2.634710 4.571447 5.302260 16 H 4.919513 4.927240 3.715500 5.561086 6.003447 17 H 4.874143 5.612413 2.433100 4.761936 5.933125 18 O 5.983500 4.891237 6.622090 7.443231 6.750953 19 S 5.032838 4.400086 5.392612 6.249159 5.851010 11 12 13 14 15 11 O 0.000000 12 C 3.479450 0.000000 13 H 3.304760 1.080337 0.000000 14 H 4.177794 1.080369 1.796348 0.000000 15 C 3.014605 2.942117 2.707181 4.022338 0.000000 16 H 2.860764 2.703831 2.093628 3.726176 1.080802 17 H 3.506636 4.022955 3.730952 5.103124 1.080880 18 O 2.610904 3.316614 3.160622 3.328356 4.717598 19 S 1.410078 3.010159 3.019042 3.371540 3.783900 16 17 18 19 16 H 0.000000 17 H 1.799569 0.000000 18 O 4.167798 5.539594 0.000000 19 S 3.498291 4.535013 1.410172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882082 0.5979973 0.5382565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9469957293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121833649280E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-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 0.000013662 0.000027656 0.000011170 2 6 -0.000156928 0.000066400 0.000156633 3 6 -0.000263749 0.000046627 0.000180670 4 6 -0.000247703 -0.000050300 0.000098510 5 6 -0.000087744 -0.000079429 -0.000014860 6 6 0.000043303 -0.000048441 -0.000081698 7 1 0.000009647 0.000007788 -0.000001944 8 1 -0.000029429 -0.000009975 0.000012515 9 1 -0.000004399 -0.000012018 -0.000005041 10 1 0.000018650 -0.000001819 -0.000013618 11 8 0.000749389 0.000114465 -0.000279827 12 6 -0.000212832 0.000137776 0.000282523 13 1 -0.000027910 0.000014010 0.000030128 14 1 -0.000012033 0.000014434 0.000025404 15 6 -0.000401215 0.000080284 0.000284424 16 1 -0.000038234 0.000011663 0.000029688 17 1 -0.000041542 0.000002039 0.000028031 18 8 -0.000134273 -0.000376164 -0.000131769 19 16 0.000823341 0.000055004 -0.000610940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823341 RMS 0.000211265 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 = 0.011204034 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.53783 # 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 -1.620697 -1.546800 0.137057 2 6 0 -0.741864 -0.567179 0.798947 3 6 0 -1.118741 0.866526 0.684926 4 6 0 -2.358479 1.181724 -0.044745 5 6 0 -3.119242 0.226160 -0.612357 6 6 0 -2.737420 -1.177739 -0.519697 7 1 0 -1.326443 -2.593151 0.216805 8 1 0 -2.628061 2.236686 -0.106914 9 1 0 -4.033930 0.461716 -1.153231 10 1 0 -3.390517 -1.905359 -0.999840 11 8 0 1.812091 1.225102 -0.822949 12 6 0 0.350224 -0.982002 1.464608 13 1 0 1.012594 -0.323549 2.007569 14 1 0 0.635169 -2.020269 1.553908 15 6 0 -0.373033 1.857659 1.202208 16 1 0 0.554382 1.700354 1.734445 17 1 0 -0.629111 2.903683 1.110057 18 8 0 3.226674 -0.880760 -0.202003 19 16 0 2.186879 -0.133604 -0.792388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473127 0.000000 3 C 2.525126 1.486791 0.000000 4 C 2.832351 2.526642 1.472657 0.000000 5 C 2.439394 2.876298 2.468808 1.346865 0.000000 6 C 1.347072 2.468573 2.872326 2.436440 1.457843 7 H 1.089860 2.187506 3.497376 3.922140 3.442405 8 H 3.922890 3.498569 2.186869 1.090634 2.130480 9 H 3.394507 3.963247 3.470017 2.134079 1.088433 10 H 2.133860 3.470118 3.960144 3.392254 2.183370 11 O 4.515427 3.516462 3.315425 4.242775 5.035899 12 C 2.442523 1.344558 2.486527 3.781128 4.220264 13 H 3.453894 2.144352 2.776374 4.223976 4.923237 14 H 2.705656 2.139546 3.487824 4.665874 4.882084 15 C 3.779094 2.485658 1.343878 2.440036 3.673703 16 H 4.222159 2.774368 2.143852 3.452427 4.601765 17 H 4.662271 3.486600 2.137869 2.699893 4.041855 18 O 4.904649 4.104818 4.766790 5.955880 6.454790 19 S 4.166368 3.361230 3.756307 4.790546 5.321349 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 3.441024 5.012616 0.000000 9 H 2.184060 4.305775 2.494346 0.000000 10 H 1.089267 2.492726 4.305251 2.457754 0.000000 11 O 5.153995 5.050796 4.609877 5.904897 6.074389 12 C 3.675503 2.638944 4.658306 5.306431 4.573754 13 H 4.602100 3.718740 4.927495 6.006223 5.561835 14 H 4.047722 2.442122 5.615039 5.940483 4.768750 15 C 4.215320 4.657222 2.634884 4.571533 5.302313 16 H 4.919405 4.926958 3.715670 5.561071 6.003308 17 H 4.874328 5.612428 2.433456 4.762192 5.933288 18 O 5.979929 4.882475 6.633660 7.444693 6.743409 19 S 5.041161 4.405822 5.410342 6.259639 5.855723 11 12 13 14 15 11 O 0.000000 12 C 3.498754 0.000000 13 H 3.324056 1.080325 0.000000 14 H 4.191304 1.080355 1.796419 0.000000 15 C 3.045679 2.942046 2.706703 4.022250 0.000000 16 H 2.889284 2.703614 2.093021 3.725877 1.080797 17 H 3.537459 4.022853 3.730381 5.103010 1.080848 18 O 2.611757 3.325930 3.177238 3.331307 4.735889 19 S 1.409781 3.031024 3.042167 3.387095 3.807452 16 17 18 19 16 H 0.000000 17 H 1.799588 0.000000 18 O 4.189645 5.559729 0.000000 19 S 3.523256 4.557873 1.409954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794528 0.5948752 0.5361684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6220230233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000484 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122835232203E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011386 0.000025009 0.000014212 2 6 -0.000147799 0.000059042 0.000149522 3 6 -0.000244702 0.000041416 0.000166726 4 6 -0.000228367 -0.000048854 0.000088419 5 6 -0.000079707 -0.000074570 -0.000014491 6 6 0.000040473 -0.000045769 -0.000073411 7 1 0.000008785 0.000007334 -0.000001301 8 1 -0.000027040 -0.000009533 0.000011133 9 1 -0.000003748 -0.000011224 -0.000004751 10 1 0.000017556 -0.000001461 -0.000012168 11 8 0.000705872 0.000109459 -0.000246793 12 6 -0.000203878 0.000125680 0.000269329 13 1 -0.000027014 0.000012491 0.000028887 14 1 -0.000011764 0.000013250 0.000024314 15 6 -0.000369753 0.000072299 0.000257904 16 1 -0.000035469 0.000010625 0.000026868 17 1 -0.000038048 0.000001823 0.000024956 18 8 -0.000144026 -0.000344845 -0.000130020 19 16 0.000777242 0.000057827 -0.000579335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777242 RMS 0.000198206 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 = 0.012293850 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 7.80705 # 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 -1.620416 -1.546212 0.137499 2 6 0 -0.746652 -0.565140 0.804000 3 6 0 -1.126789 0.867786 0.690336 4 6 0 -2.365820 1.180417 -0.041744 5 6 0 -3.122126 0.223532 -0.613048 6 6 0 -2.736149 -1.179376 -0.522134 7 1 0 -1.323120 -2.591792 0.216177 8 1 0 -2.638652 2.234614 -0.102490 9 1 0 -4.036246 0.457220 -1.155708 10 1 0 -3.385393 -1.908034 -1.005873 11 8 0 1.829417 1.228302 -0.828950 12 6 0 0.343466 -0.977989 1.473902 13 1 0 1.003130 -0.318038 2.018318 14 1 0 0.630658 -2.015602 1.563451 15 6 0 -0.385029 1.860193 1.210713 16 1 0 0.541481 1.704506 1.744989 17 1 0 -0.643868 2.905611 1.119797 18 8 0 3.224460 -0.890503 -0.204435 19 16 0 2.195883 -0.132420 -0.800025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473156 0.000000 3 C 2.525209 1.486842 0.000000 4 C 2.832360 2.526649 1.472711 0.000000 5 C 2.439353 2.876265 2.468855 1.346855 0.000000 6 C 1.347050 2.468606 2.872455 2.436503 1.457873 7 H 1.089868 2.187503 3.497435 3.922156 3.442394 8 H 3.922887 3.498571 2.186898 1.090622 2.130462 9 H 3.394460 3.963219 3.470070 2.134070 1.088442 10 H 2.133860 3.470153 3.960252 3.392286 2.183390 11 O 4.531368 3.538232 3.343255 4.268723 5.057069 12 C 2.442475 1.344459 2.486465 3.781022 4.220111 13 H 3.453822 2.144147 2.776016 4.223629 4.922917 14 H 2.705735 2.139531 3.487818 4.665841 4.882034 15 C 3.779095 2.485643 1.343827 2.440138 3.673753 16 H 4.221965 2.774173 2.143716 3.452460 4.601700 17 H 4.662326 3.486603 2.137845 2.700109 4.042037 18 O 4.900989 4.110052 4.777610 5.963758 6.456561 19 S 4.176350 3.379150 3.776472 4.807044 5.333187 6 7 8 9 10 6 C 0.000000 7 H 2.129946 0.000000 8 H 3.441066 5.012620 0.000000 9 H 2.184060 4.305763 2.494327 0.000000 10 H 1.089249 2.492769 4.305259 2.457741 0.000000 11 O 5.170632 5.062005 4.637245 5.925145 6.087869 12 C 3.675424 2.638890 4.658202 5.306275 4.573692 13 H 4.601957 3.718751 4.927111 6.005895 5.561740 14 H 4.047756 2.442211 5.614987 5.940427 4.768822 15 C 4.215389 4.657176 2.635054 4.571615 5.302355 16 H 4.919297 4.926680 3.715836 5.561057 6.003168 17 H 4.874495 5.612428 2.433800 4.762433 5.933431 18 O 5.976055 4.873580 6.644759 7.445746 6.735564 19 S 5.049582 4.411866 5.427903 6.270058 5.860531 11 12 13 14 15 11 O 0.000000 12 C 3.518366 0.000000 13 H 3.343778 1.080315 0.000000 14 H 4.205178 1.080342 1.796486 0.000000 15 C 3.076245 2.941980 2.706271 4.022167 0.000000 16 H 2.917312 2.703419 2.092489 3.725602 1.080792 17 H 3.567649 4.022756 3.729860 5.102900 1.080816 18 O 2.612565 3.335355 3.194159 3.334528 4.753670 19 S 1.409503 3.052406 3.065970 3.403282 3.830755 16 17 18 19 16 H 0.000000 17 H 1.799604 0.000000 18 O 4.211021 5.579250 0.000000 19 S 3.548019 4.580343 1.409747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707458 0.5917872 0.5340923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3006002527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123771605300E-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=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008984 0.000022338 0.000017143 2 6 -0.000139584 0.000051775 0.000143544 3 6 -0.000226892 0.000036278 0.000153590 4 6 -0.000210365 -0.000047496 0.000079272 5 6 -0.000072180 -0.000070006 -0.000014267 6 6 0.000037896 -0.000043372 -0.000066060 7 1 0.000007951 0.000006864 -0.000000694 8 1 -0.000024818 -0.000009101 0.000009893 9 1 -0.000003138 -0.000010473 -0.000004496 10 1 0.000016571 -0.000001123 -0.000010888 11 8 0.000664903 0.000104956 -0.000216004 12 6 -0.000196879 0.000114002 0.000258568 13 1 -0.000026293 0.000011038 0.000027829 14 1 -0.000011673 0.000012071 0.000023501 15 6 -0.000339550 0.000064986 0.000232561 16 1 -0.000032746 0.000009664 0.000024164 17 1 -0.000034710 0.000001672 0.000022050 18 8 -0.000153198 -0.000315293 -0.000129266 19 16 0.000735722 0.000061218 -0.000550437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735722 RMS 0.000186271 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 = 0.013519075 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.07627 # 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 -1.620201 -1.545683 0.138077 2 6 0 -0.751514 -0.563200 0.809178 3 6 0 -1.134748 0.868957 0.695660 4 6 0 -2.373032 1.179063 -0.038855 5 6 0 -3.124932 0.220884 -0.613774 6 6 0 -2.734888 -1.181033 -0.524490 7 1 0 -1.319926 -2.590493 0.215760 8 1 0 -2.649039 2.232495 -0.098272 9 1 0 -4.038456 0.452731 -1.158242 10 1 0 -3.380298 -1.910700 -1.011786 11 8 0 1.846828 1.231640 -0.834552 12 6 0 0.336496 -0.974132 1.483486 13 1 0 0.993365 -0.312737 2.029509 14 1 0 0.625855 -2.011103 1.573348 15 6 0 -0.396773 1.862630 1.218876 16 1 0 0.528825 1.708546 1.755185 17 1 0 -0.658225 2.907452 1.128960 18 8 0 3.221913 -0.900209 -0.206970 19 16 0 2.204936 -0.131082 -0.807830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473183 0.000000 3 C 2.525282 1.486885 0.000000 4 C 2.832366 2.526650 1.472761 0.000000 5 C 2.439313 2.876229 2.468896 1.346845 0.000000 6 C 1.347030 2.468636 2.872572 2.436562 1.457901 7 H 1.089875 2.187500 3.497483 3.922169 3.442384 8 H 3.922881 3.498568 2.186925 1.090610 2.130445 9 H 3.394415 3.963186 3.470117 2.134062 1.088450 10 H 2.133860 3.470183 3.960348 3.392317 2.183409 11 O 4.547507 3.560151 3.370888 4.294546 5.078265 12 C 2.442429 1.344367 2.486404 3.780915 4.219958 13 H 3.453752 2.143955 2.775684 4.223296 4.922608 14 H 2.705807 2.139515 3.487809 4.665800 4.881974 15 C 3.779087 2.485627 1.343781 2.440236 3.673798 16 H 4.221772 2.773991 2.143590 3.452493 4.601635 17 H 4.662366 3.486601 2.137823 2.700312 4.042204 18 O 4.897118 4.115125 4.788026 5.971185 6.457924 19 S 4.186587 3.397357 3.796584 4.823442 5.345000 6 7 8 9 10 6 C 0.000000 7 H 2.129944 0.000000 8 H 3.441105 5.012621 0.000000 9 H 2.184059 4.305751 2.494309 0.000000 10 H 1.089231 2.492813 4.305266 2.457728 0.000000 11 O 5.187413 5.073479 4.664401 5.945422 6.101521 12 C 3.675347 2.638842 4.658093 5.306116 4.573630 13 H 4.601817 3.718760 4.926739 6.005574 5.561644 14 H 4.047782 2.442295 5.614924 5.940359 4.768884 15 C 4.215447 4.657119 2.635219 4.571691 5.302385 16 H 4.919188 4.926403 3.715998 5.561041 6.003025 17 H 4.874642 5.612413 2.434133 4.762658 5.933554 18 O 5.971864 4.864572 6.655353 7.446363 6.727407 19 S 5.058116 4.418268 5.445276 6.280411 5.865447 11 12 13 14 15 11 O 0.000000 12 C 3.538337 0.000000 13 H 3.363978 1.080307 0.000000 14 H 4.219495 1.080330 1.796551 0.000000 15 C 3.106197 2.941924 2.705888 4.022092 0.000000 16 H 2.944709 2.703253 2.092041 3.725355 1.080786 17 H 3.597084 4.022668 3.729391 5.102796 1.080785 18 O 2.613331 3.344956 3.211447 3.338133 4.770870 19 S 1.409242 3.074399 3.090534 3.420232 3.853740 16 17 18 19 16 H 0.000000 17 H 1.799617 0.000000 18 O 4.231829 5.598077 0.000000 19 S 3.572482 4.602340 1.409551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620773 0.5887344 0.5320300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9827529722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124648263495E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006533 0.000019679 0.000019895 2 6 -0.000132116 0.000044664 0.000138536 3 6 -0.000210284 0.000031273 0.000141235 4 6 -0.000193676 -0.000046220 0.000071005 5 6 -0.000065220 -0.000065762 -0.000014112 6 6 0.000035546 -0.000041255 -0.000059525 7 1 0.000007157 0.000006385 -0.000000134 8 1 -0.000022766 -0.000008681 0.000008791 9 1 -0.000002582 -0.000009765 -0.000004262 10 1 0.000015679 -0.000000813 -0.000009749 11 8 0.000626621 0.000100882 -0.000187506 12 6 -0.000191604 0.000102843 0.000249803 13 1 -0.000025734 0.000009656 0.000026917 14 1 -0.000011733 0.000010912 0.000022919 15 6 -0.000310714 0.000058328 0.000208454 16 1 -0.000030095 0.000008781 0.000021605 17 1 -0.000031533 0.000001579 0.000019309 18 8 -0.000161824 -0.000287483 -0.000129406 19 16 0.000698344 0.000064998 -0.000523777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698344 RMS 0.000175409 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 = 0.014885576 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.34549 # 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 -1.620064 -1.545222 0.138796 2 6 0 -0.756459 -0.561376 0.814498 3 6 0 -1.142600 0.870031 0.700883 4 6 0 -2.380101 1.177659 -0.036082 5 6 0 -3.127653 0.218218 -0.614537 6 6 0 -2.733641 -1.182711 -0.526767 7 1 0 -1.316880 -2.589267 0.215563 8 1 0 -2.659202 2.230331 -0.094260 9 1 0 -4.040552 0.448255 -1.160832 10 1 0 -3.375232 -1.913354 -1.017588 11 8 0 1.864305 1.235125 -0.839730 12 6 0 0.329275 -0.970459 1.493410 13 1 0 0.983261 -0.307674 2.041194 14 1 0 0.620695 -2.006806 1.583677 15 6 0 -0.408213 1.864961 1.226647 16 1 0 0.516478 1.712461 1.764955 17 1 0 -0.672110 2.909202 1.137481 18 8 0 3.219023 -0.909866 -0.209625 19 16 0 2.214040 -0.129570 -0.815806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473207 0.000000 3 C 2.525343 1.486923 0.000000 4 C 2.832370 2.526646 1.472807 0.000000 5 C 2.439274 2.876190 2.468931 1.346837 0.000000 6 C 1.347012 2.468663 2.872678 2.436618 1.457927 7 H 1.089882 2.187496 3.497521 3.922180 3.442374 8 H 3.922872 3.498557 2.186950 1.090597 2.130430 9 H 3.394370 3.963149 3.470159 2.134055 1.088458 10 H 2.133861 3.470210 3.960432 3.392345 2.183426 11 O 4.563844 3.582218 3.398273 4.320201 5.099456 12 C 2.442387 1.344280 2.486347 3.780804 4.219804 13 H 3.453685 2.143775 2.775375 4.222972 4.922305 14 H 2.705872 2.139499 3.487797 4.665749 4.881905 15 C 3.779067 2.485609 1.343740 2.440330 3.673836 16 H 4.221577 2.773820 2.143474 3.452524 4.601569 17 H 4.662390 3.486595 2.137803 2.700505 4.042357 18 O 4.893040 4.120040 4.798001 5.978132 6.458856 19 S 4.197105 3.415876 3.816618 4.839726 5.356785 6 7 8 9 10 6 C 0.000000 7 H 2.129944 0.000000 8 H 3.441142 5.012619 0.000000 9 H 2.184058 4.305740 2.494293 0.000000 10 H 1.089213 2.492856 4.305272 2.457716 0.000000 11 O 5.204323 5.085229 4.691298 5.965702 6.115334 12 C 3.675271 2.638799 4.657977 5.305953 4.573570 13 H 4.601681 3.718769 4.926375 6.005256 5.561548 14 H 4.047799 2.442375 5.614849 5.940276 4.768936 15 C 4.215492 4.657050 2.635382 4.571760 5.302401 16 H 4.919074 4.926123 3.716156 5.561023 6.002874 17 H 4.874770 5.612382 2.434458 4.762867 5.933654 18 O 5.967347 4.855471 6.665409 7.446524 6.718928 19 S 5.066773 4.425068 5.462439 6.290695 5.870483 11 12 13 14 15 11 O 0.000000 12 C 3.558716 0.000000 13 H 3.384699 1.080300 0.000000 14 H 4.234333 1.080319 1.796614 0.000000 15 C 3.135434 2.941880 2.705556 4.022027 0.000000 16 H 2.971341 2.703118 2.091684 3.725141 1.080781 17 H 3.625644 4.022590 3.728974 5.102702 1.080755 18 O 2.614053 3.354795 3.229157 3.342233 4.787419 19 S 1.408999 3.097081 3.115924 3.438063 3.876335 16 17 18 19 16 H 0.000000 17 H 1.799626 0.000000 18 O 4.251978 5.616127 0.000000 19 S 3.596543 4.623778 1.409364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534414 0.5857188 0.5299838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6685634303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470549333E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-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 0.000004114 0.000017064 0.000022435 2 6 -0.000125275 0.000037768 0.000134349 3 6 -0.000194850 0.000026433 0.000129676 4 6 -0.000178257 -0.000045018 0.000063541 5 6 -0.000058866 -0.000061864 -0.000013955 6 6 0.000033390 -0.000039395 -0.000053684 7 1 0.000006413 0.000005907 0.000000372 8 1 -0.000020873 -0.000008270 0.000007808 9 1 -0.000002085 -0.000009108 -0.000004042 10 1 0.000014872 -0.000000531 -0.000008739 11 8 0.000591152 0.000097186 -0.000161351 12 6 -0.000187786 0.000092299 0.000242584 13 1 -0.000025317 0.000008353 0.000026124 14 1 -0.000011909 0.000009790 0.000022513 15 6 -0.000283347 0.000052308 0.000185651 16 1 -0.000027532 0.000007977 0.000019203 17 1 -0.000028533 0.000001527 0.000016743 18 8 -0.000169882 -0.000261408 -0.000130345 19 16 0.000664571 0.000068983 -0.000498883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664571 RMS 0.000165558 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 = 0.016389978 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.61471 # 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 -1.620014 -1.544841 0.139663 2 6 0 -0.761495 -0.559684 0.819968 3 6 0 -1.150323 0.870999 0.705990 4 6 0 -2.387012 1.176204 -0.033427 5 6 0 -3.130284 0.215538 -0.615334 6 6 0 -2.732409 -1.184412 -0.528965 7 1 0 -1.313999 -2.588128 0.215590 8 1 0 -2.669121 2.228124 -0.090451 9 1 0 -4.042532 0.443801 -1.163470 10 1 0 -3.370201 -1.915994 -1.023288 11 8 0 1.881828 1.238764 -0.844466 12 6 0 0.321768 -0.966995 1.503717 13 1 0 0.972785 -0.302879 2.053410 14 1 0 0.615121 -2.002740 1.594502 15 6 0 -0.419301 1.867179 1.233976 16 1 0 0.504505 1.716239 1.774229 17 1 0 -0.685455 2.910858 1.145300 18 8 0 3.215780 -0.919460 -0.212422 19 16 0 2.223193 -0.127868 -0.823947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473229 0.000000 3 C 2.525394 1.486954 0.000000 4 C 2.832371 2.526637 1.472849 0.000000 5 C 2.439235 2.876148 2.468962 1.346829 0.000000 6 C 1.346995 2.468686 2.872773 2.436671 1.457952 7 H 1.089889 2.187491 3.497548 3.922188 3.442364 8 H 3.922861 3.498539 2.186973 1.090584 2.130416 9 H 3.394326 3.963108 3.470195 2.134048 1.088464 10 H 2.133862 3.470234 3.960504 3.392370 2.183441 11 O 4.580378 3.604430 3.425362 4.345652 5.120621 12 C 2.442348 1.344199 2.486291 3.780688 4.219647 13 H 3.453622 2.143608 2.775089 4.222655 4.922005 14 H 2.705930 2.139482 3.487782 4.665687 4.881823 15 C 3.779036 2.485591 1.343703 2.440419 3.673867 16 H 4.221378 2.773661 2.143367 3.452554 4.601501 17 H 4.662398 3.486587 2.137784 2.700688 4.042495 18 O 4.888759 4.124800 4.807502 5.984573 6.459341 19 S 4.207921 3.434718 3.836542 4.855875 5.368535 6 7 8 9 10 6 C 0.000000 7 H 2.129946 0.000000 8 H 3.441177 5.012614 0.000000 9 H 2.184055 4.305729 2.494280 0.000000 10 H 1.089195 2.492901 4.305277 2.457705 0.000000 11 O 5.221351 5.097267 4.717892 5.985965 6.129298 12 C 3.675196 2.638764 4.657851 5.305785 4.573510 13 H 4.601547 3.718780 4.926013 6.004937 5.561452 14 H 4.047806 2.442454 5.614759 5.940178 4.768978 15 C 4.215524 4.656969 2.635542 4.571822 5.302401 16 H 4.918953 4.925838 3.716311 5.561001 6.002714 17 H 4.874876 5.612332 2.434777 4.763061 5.933729 18 O 5.962495 4.846291 6.674895 7.446212 6.710121 19 S 5.075559 4.432296 5.479367 6.300905 5.875644 11 12 13 14 15 11 O 0.000000 12 C 3.579543 0.000000 13 H 3.405982 1.080295 0.000000 14 H 4.249760 1.080308 1.796677 0.000000 15 C 3.163861 2.941851 2.705278 4.021975 0.000000 16 H 2.997093 2.703019 2.091426 3.724961 1.080775 17 H 3.653219 4.022525 3.728610 5.102620 1.080725 18 O 2.614735 3.364921 3.247336 3.346923 4.803252 19 S 1.408771 3.120508 3.142186 3.456868 3.898466 16 17 18 19 16 H 0.000000 17 H 1.799632 0.000000 18 O 4.271381 5.633327 0.000000 19 S 3.620102 4.644570 1.409187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448364 0.5827427 0.5279561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3581691692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126243580365E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001797 0.000014528 0.000024743 2 6 -0.000118923 0.000031155 0.000130839 3 6 -0.000180520 0.000021820 0.000118879 4 6 -0.000164085 -0.000043875 0.000056850 5 6 -0.000053118 -0.000058329 -0.000013775 6 6 0.000031421 -0.000037781 -0.000048456 7 1 0.000005721 0.000005436 0.000000826 8 1 -0.000019139 -0.000007870 0.000006937 9 1 -0.000001651 -0.000008503 -0.000003830 10 1 0.000014137 -0.000000281 -0.000007839 11 8 0.000558544 0.000093682 -0.000137566 12 6 -0.000185121 0.000082473 0.000236481 13 1 -0.000025023 0.000007126 0.000025386 14 1 -0.000012178 0.000008723 0.000022228 15 6 -0.000257560 0.000046884 0.000164238 16 1 -0.000025084 0.000007244 0.000016969 17 1 -0.000025714 0.000001504 0.000014350 18 8 -0.000177402 -0.000237013 -0.000131984 19 16 0.000633898 0.000073076 -0.000475277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633898 RMS 0.000156641 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 = 0.018036841 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.88392 # 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 -1.620057 -1.544546 0.140678 2 6 0 -0.766624 -0.558136 0.825595 3 6 0 -1.157897 0.871857 0.710966 4 6 0 -2.393752 1.174698 -0.030889 5 6 0 -3.132822 0.212844 -0.616162 6 6 0 -2.731196 -1.186137 -0.531086 7 1 0 -1.311293 -2.587086 0.215844 8 1 0 -2.678781 2.225874 -0.086844 9 1 0 -4.044396 0.439375 -1.166146 10 1 0 -3.365209 -1.918618 -1.028889 11 8 0 1.899382 1.242565 -0.848751 12 6 0 0.313951 -0.963760 1.514430 13 1 0 0.961916 -0.298372 2.066181 14 1 0 0.609091 -1.998929 1.605867 15 6 0 -0.429990 1.869278 1.240822 16 1 0 0.492962 1.719868 1.782947 17 1 0 -0.698203 2.912419 1.152366 18 8 0 3.212175 -0.928980 -0.215378 19 16 0 2.232391 -0.125964 -0.832241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473250 0.000000 3 C 2.525435 1.486981 0.000000 4 C 2.832372 2.526623 1.472888 0.000000 5 C 2.439197 2.876102 2.468986 1.346822 0.000000 6 C 1.346980 2.468707 2.872856 2.436721 1.457974 7 H 1.089896 2.187487 3.497565 3.922195 3.442355 8 H 3.922848 3.498514 2.186996 1.090570 2.130404 9 H 3.394282 3.963060 3.470226 2.134041 1.088470 10 H 2.133863 3.470254 3.960564 3.392394 2.183455 11 O 4.597109 3.626782 3.452115 4.370870 5.141741 12 C 2.442314 1.344124 2.486238 3.780565 4.219486 13 H 3.453563 2.143451 2.774824 4.222339 4.921705 14 H 2.705983 2.139463 3.487765 4.665613 4.881727 15 C 3.778992 2.485573 1.343669 2.440503 3.673890 16 H 4.221172 2.773514 2.143269 3.452583 4.601429 17 H 4.662389 3.486576 2.137767 2.700862 4.042619 18 O 4.884277 4.129406 4.816499 5.990486 6.459363 19 S 4.219040 3.453880 3.856318 4.871866 5.380240 6 7 8 9 10 6 C 0.000000 7 H 2.129950 0.000000 8 H 3.441209 5.012607 0.000000 9 H 2.184052 4.305718 2.494270 0.000000 10 H 1.089177 2.492946 4.305282 2.457695 0.000000 11 O 5.238488 5.109601 4.744151 6.006193 6.143406 12 C 3.675121 2.638737 4.657712 5.305607 4.573450 13 H 4.601413 3.718795 4.925648 6.004612 5.561354 14 H 4.047804 2.442533 5.614653 5.940061 4.769009 15 C 4.215540 4.656872 2.635701 4.571877 5.302382 16 H 4.918822 4.925545 3.716464 5.560974 6.002539 17 H 4.874960 5.612264 2.435092 4.763240 5.933777 18 O 5.957304 4.837048 6.683785 7.445414 6.700982 19 S 5.084472 4.439966 5.496031 6.311035 5.880935 11 12 13 14 15 11 O 0.000000 12 C 3.600844 0.000000 13 H 3.427850 1.080291 0.000000 14 H 4.265827 1.080298 1.796738 0.000000 15 C 3.191404 2.941838 2.705056 4.021936 0.000000 16 H 3.021865 2.702962 2.091275 3.724821 1.080769 17 H 3.679718 4.022475 3.728301 5.102550 1.080697 18 O 2.615376 3.375373 3.266014 3.352279 4.818312 19 S 1.408559 3.144706 3.169335 3.476704 3.920057 16 17 18 19 16 H 0.000000 17 H 1.799634 0.000000 18 O 4.289967 5.649612 0.000000 19 S 3.643064 4.664634 1.409018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362656 0.5798092 0.5259492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0517661461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000015 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126972139473E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000372 0.000012100 0.000026800 2 6 -0.000112925 0.000024908 0.000127841 3 6 -0.000167233 0.000017489 0.000108853 4 6 -0.000151103 -0.000042784 0.000050861 5 6 -0.000047964 -0.000055160 -0.000013542 6 6 0.000029622 -0.000036394 -0.000043739 7 1 0.000005087 0.000004978 0.000001228 8 1 -0.000017556 -0.000007482 0.000006166 9 1 -0.000001278 -0.000007951 -0.000003629 10 1 0.000013465 -0.000000065 -0.000007032 11 8 0.000528777 0.000090293 -0.000116129 12 6 -0.000183285 0.000073442 0.000231038 13 1 -0.000024817 0.000005987 0.000024673 14 1 -0.000012501 0.000007731 0.000022008 15 6 -0.000233440 0.000042006 0.000144259 16 1 -0.000022767 0.000006581 0.000014906 17 1 -0.000023084 0.000001489 0.000012137 18 8 -0.000184329 -0.000214266 -0.000134190 19 16 0.000605702 0.000077097 -0.000452510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605702 RMS 0.000148557 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 = 0.019808829 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.15312 # 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 -1.620197 -1.544346 0.141841 2 6 0 -0.771848 -0.556740 0.831375 3 6 0 -1.165306 0.872599 0.715799 4 6 0 -2.400313 1.173140 -0.028471 5 6 0 -3.135264 0.210136 -0.617016 6 6 0 -2.730004 -1.187891 -0.533128 7 1 0 -1.308771 -2.586150 0.216323 8 1 0 -2.688167 2.223585 -0.083434 9 1 0 -4.046147 0.434977 -1.168847 10 1 0 -3.360259 -1.921227 -1.034390 11 8 0 1.916958 1.246529 -0.852581 12 6 0 0.305813 -0.960765 1.525557 13 1 0 0.950643 -0.294167 2.079509 14 1 0 0.602577 -1.995390 1.617795 15 6 0 -0.440244 1.871254 1.247153 16 1 0 0.481892 1.723342 1.791059 17 1 0 -0.710305 2.913885 1.158643 18 8 0 3.208205 -0.938414 -0.218511 19 16 0 2.241619 -0.123848 -0.840664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473268 0.000000 3 C 2.525466 1.487003 0.000000 4 C 2.832370 2.526603 1.472924 0.000000 5 C 2.439160 2.876052 2.469006 1.346816 0.000000 6 C 1.346966 2.468724 2.872929 2.436769 1.457996 7 H 1.089903 2.187482 3.497571 3.922200 3.442346 8 H 3.922832 3.498480 2.187017 1.090557 2.130394 9 H 3.394239 3.963007 3.470252 2.134036 1.088475 10 H 2.133864 3.470271 3.960612 3.392415 2.183468 11 O 4.614036 3.649269 3.478504 4.395836 5.162805 12 C 2.442284 1.344053 2.486187 3.780434 4.219318 13 H 3.453509 2.143305 2.774578 4.222023 4.921402 14 H 2.706030 2.139442 3.487745 4.665525 4.881616 15 C 3.778933 2.485556 1.343638 2.440584 3.673904 16 H 4.220958 2.773379 2.143178 3.452611 4.601352 17 H 4.662361 3.486564 2.137751 2.701029 4.042727 18 O 4.879597 4.133855 4.824966 5.995853 6.458914 19 S 4.230456 3.473341 3.875903 4.887675 5.391886 6 7 8 9 10 6 C 0.000000 7 H 2.129955 0.000000 8 H 3.441241 5.012597 0.000000 9 H 2.184049 4.305709 2.494262 0.000000 10 H 1.089159 2.492992 4.305286 2.457686 0.000000 11 O 5.255731 5.122237 4.770053 6.026380 6.157659 12 C 3.675046 2.638721 4.657559 5.305419 4.573391 13 H 4.601280 3.718817 4.925275 6.004279 5.561256 14 H 4.047792 2.442615 5.614528 5.939923 4.769030 15 C 4.215539 4.656758 2.635860 4.571923 5.302343 16 H 4.918679 4.925240 3.716618 5.560941 6.002348 17 H 4.875021 5.612175 2.435407 4.763405 5.933798 18 O 5.951768 4.827751 6.692061 7.444122 6.691509 19 S 5.093506 4.448081 5.512407 6.321075 5.886352 11 12 13 14 15 11 O 0.000000 12 C 3.622634 0.000000 13 H 3.450313 1.080288 0.000000 14 H 4.282569 1.080289 1.796800 0.000000 15 C 3.218006 2.941844 2.704890 4.021913 0.000000 16 H 3.045587 2.702948 2.091237 3.724722 1.080762 17 H 3.705078 4.022441 3.728047 5.102495 1.080669 18 O 2.615978 3.386170 3.285200 3.358350 4.832554 19 S 1.408361 3.169665 3.197349 3.497592 3.941040 16 17 18 19 16 H 0.000000 17 H 1.799633 0.000000 18 O 4.307679 5.664934 0.000000 19 S 3.665340 4.683898 1.408858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277369 0.5769215 0.5239656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7495915311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000057 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127660547365E-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=4.51D-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=5.22D-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 -0.000002338 0.000009803 0.000028603 2 6 -0.000107160 0.000019098 0.000125171 3 6 -0.000154908 0.000013492 0.000099576 4 6 -0.000139236 -0.000041738 0.000045510 5 6 -0.000043376 -0.000052336 -0.000013241 6 6 0.000027977 -0.000035214 -0.000039445 7 1 0.000004511 0.000004541 0.000001579 8 1 -0.000016116 -0.000007111 0.000005484 9 1 -0.000000965 -0.000007453 -0.000003429 10 1 0.000012846 0.000000115 -0.000006304 11 8 0.000501759 0.000086907 -0.000096973 12 6 -0.000181919 0.000065273 0.000225817 13 1 -0.000024661 0.000004941 0.000023942 14 1 -0.000012844 0.000006832 0.000021802 15 6 -0.000211052 0.000037618 0.000125735 16 1 -0.000020595 0.000005981 0.000013011 17 1 -0.000020650 0.000001462 0.000010107 18 8 -0.000190610 -0.000193121 -0.000136833 19 16 0.000579336 0.000080908 -0.000430112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579336 RMS 0.000141184 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 = 0.021690442 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.42233 # 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 -1.620434 -1.544245 0.143152 2 6 0 -0.777160 -0.555501 0.837302 3 6 0 -1.172536 0.873227 0.720477 4 6 0 -2.406690 1.171531 -0.026171 5 6 0 -3.137612 0.207414 -0.617890 6 6 0 -2.728835 -1.189674 -0.535088 7 1 0 -1.306433 -2.585325 0.217024 8 1 0 -2.697276 2.221256 -0.080219 9 1 0 -4.047789 0.430609 -1.171559 10 1 0 -3.355358 -1.923824 -1.039786 11 8 0 1.934557 1.250660 -0.855963 12 6 0 0.297355 -0.958017 1.537088 13 1 0 0.938971 -0.290266 2.093372 14 1 0 0.595570 -1.992130 1.630283 15 6 0 -0.450037 1.873107 1.252945 16 1 0 0.471331 1.726659 1.798534 17 1 0 -0.721732 2.915257 1.164108 18 8 0 3.203865 -0.947757 -0.221840 19 16 0 2.250861 -0.121517 -0.849186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473286 0.000000 3 C 2.525488 1.487021 0.000000 4 C 2.832368 2.526577 1.472958 0.000000 5 C 2.439124 2.875997 2.469019 1.346811 0.000000 6 C 1.346953 2.468737 2.872989 2.436814 1.458016 7 H 1.089909 2.187478 3.497567 3.922203 3.442339 8 H 3.922816 3.498438 2.187037 1.090543 2.130385 9 H 3.394196 3.962947 3.470272 2.134030 1.088479 10 H 2.133866 3.470284 3.960648 3.392434 2.183480 11 O 4.631164 3.671889 3.504517 4.420547 5.183815 12 C 2.442260 1.343987 2.486139 3.780292 4.219142 13 H 3.453459 2.143168 2.774350 4.221701 4.921093 14 H 2.706074 2.139418 3.487723 4.665421 4.881488 15 C 3.778858 2.485539 1.343610 2.440663 3.673910 16 H 4.220733 2.773256 2.143094 3.452639 4.601269 17 H 4.662314 3.486550 2.137737 2.701190 4.042821 18 O 4.874718 4.138140 4.832890 6.000666 6.457988 19 S 4.242147 3.493064 3.895254 4.903275 5.403456 6 7 8 9 10 6 C 0.000000 7 H 2.129963 0.000000 8 H 3.441271 5.012586 0.000000 9 H 2.184045 4.305701 2.494258 0.000000 10 H 1.089141 2.493040 4.305291 2.457678 0.000000 11 O 5.273083 5.135182 4.795593 6.046531 6.172061 12 C 3.674969 2.638718 4.657389 5.305217 4.573333 13 H 4.601145 3.718846 4.924889 6.003933 5.561156 14 H 4.047769 2.442703 5.614381 5.939762 4.769042 15 C 4.215520 4.656626 2.636023 4.571962 5.302281 16 H 4.918521 4.924919 3.716774 5.560902 6.002135 17 H 4.875058 5.612063 2.435726 4.763556 5.933788 18 O 5.945887 4.818404 6.699714 7.442335 6.681702 19 S 5.102645 4.456624 5.528468 6.331016 5.891887 11 12 13 14 15 11 O 0.000000 12 C 3.644911 0.000000 13 H 3.473359 1.080285 0.000000 14 H 4.299998 1.080281 1.796863 0.000000 15 C 3.243643 2.941869 2.704781 4.021907 0.000000 16 H 3.068218 2.702982 2.091316 3.724666 1.080755 17 H 3.729269 4.022425 3.727847 5.102455 1.080642 18 O 2.616542 3.397313 3.304882 3.365156 4.845953 19 S 1.408177 3.195344 3.226172 3.519509 3.961355 16 17 18 19 16 H 0.000000 17 H 1.799627 0.000000 18 O 4.324483 5.679264 0.000000 19 S 3.686856 4.702304 1.408706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192629 0.5740828 0.5220072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4519032309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312542312E-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=1.84D-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 -0.000004062 0.000007661 0.000030138 2 6 -0.000101525 0.000013802 0.000122642 3 6 -0.000143446 0.000009881 0.000091004 4 6 -0.000128412 -0.000040729 0.000040725 5 6 -0.000039314 -0.000049841 -0.000012858 6 6 0.000026463 -0.000034220 -0.000035485 7 1 0.000003995 0.000004129 0.000001883 8 1 -0.000014809 -0.000006758 0.000004882 9 1 -0.000000710 -0.000007007 -0.000003232 10 1 0.000012268 0.000000259 -0.000005636 11 8 0.000477355 0.000083389 -0.000079959 12 6 -0.000180639 0.000058005 0.000220403 13 1 -0.000024512 0.000003995 0.000023155 14 1 -0.000013170 0.000006042 0.000021561 15 6 -0.000190426 0.000033666 0.000108666 16 1 -0.000018579 0.000005441 0.000011279 17 1 -0.000018416 0.000001407 0.000008257 18 8 -0.000196192 -0.000173486 -0.000139793 19 16 0.000554133 0.000084364 -0.000407634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554133 RMS 0.000134385 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 = 0.023668940 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.69154 # 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 -1.620764 -1.544246 0.144605 2 6 0 -0.782552 -0.554417 0.843359 3 6 0 -1.179578 0.873740 0.724989 4 6 0 -2.412881 1.169870 -0.023987 5 6 0 -3.139870 0.204675 -0.618776 6 6 0 -2.727689 -1.191492 -0.536962 7 1 0 -1.304274 -2.584616 0.217942 8 1 0 -2.706109 2.218888 -0.077193 9 1 0 -4.049333 0.426265 -1.174267 10 1 0 -3.350509 -1.926415 -1.045068 11 8 0 1.952189 1.254956 -0.858909 12 6 0 0.288590 -0.955510 1.548993 13 1 0 0.926921 -0.286660 2.107729 14 1 0 0.588084 -1.989144 1.643306 15 6 0 -0.459357 1.874839 1.258188 16 1 0 0.461294 1.729822 1.805351 17 1 0 -0.732473 2.916539 1.168760 18 8 0 3.199154 -0.957007 -0.225382 19 16 0 2.260094 -0.118972 -0.857769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473301 0.000000 3 C 2.525499 1.487036 0.000000 4 C 2.832366 2.526545 1.472988 0.000000 5 C 2.439089 2.875936 2.469028 1.346806 0.000000 6 C 1.346942 2.468747 2.873039 2.436858 1.458036 7 H 1.089915 2.187474 3.497552 3.922206 3.442332 8 H 3.922798 3.498387 2.187056 1.090528 2.130379 9 H 3.394154 3.962879 3.470288 2.134026 1.088483 10 H 2.133868 3.470293 3.960670 3.392452 2.183492 11 O 4.648501 3.694639 3.530159 4.445016 5.204788 12 C 2.442242 1.343926 2.486092 3.780139 4.218955 13 H 3.453415 2.143040 2.774137 4.221370 4.920775 14 H 2.706113 2.139392 3.487698 4.665300 4.881342 15 C 3.778765 2.485523 1.343583 2.440739 3.673906 16 H 4.220493 2.773145 2.143016 3.452667 4.601179 17 H 4.662248 3.486536 2.137724 2.701346 4.042902 18 O 4.869635 4.142253 4.840262 6.004923 6.456584 19 S 4.254082 3.512996 3.914326 4.918638 5.414930 6 7 8 9 10 6 C 0.000000 7 H 2.129973 0.000000 8 H 3.441300 5.012574 0.000000 9 H 2.184042 4.305694 2.494257 0.000000 10 H 1.089122 2.493091 4.305295 2.457672 0.000000 11 O 5.290559 5.148443 4.820787 6.066666 6.186629 12 C 3.674892 2.638730 4.657199 5.304999 4.573275 13 H 4.601009 3.718887 4.924485 6.003570 5.561054 14 H 4.047736 2.442799 5.614210 5.939575 4.769046 15 C 4.215480 4.656471 2.636191 4.571993 5.302195 16 H 4.918346 4.924578 3.716934 5.560858 6.001900 17 H 4.875069 5.611926 2.436053 4.763696 5.933747 18 O 5.939658 4.809002 6.706742 7.440052 6.671560 19 S 5.111868 4.465565 5.544191 6.340845 5.897524 11 12 13 14 15 11 O 0.000000 12 C 3.667658 0.000000 13 H 3.496955 1.080283 0.000000 14 H 4.318106 1.080274 1.796928 0.000000 15 C 3.268319 2.941915 2.704730 4.021916 0.000000 16 H 3.089749 2.703064 2.091517 3.724654 1.080748 17 H 3.752294 4.022426 3.727699 5.102430 1.080616 18 O 2.617070 3.408782 3.325028 3.372682 4.858501 19 S 1.408007 3.221665 3.255710 3.542391 3.980951 16 17 18 19 16 H 0.000000 17 H 1.799618 0.000000 18 O 4.340369 5.692599 0.000000 19 S 3.707551 4.719810 1.408563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108595 0.5712963 0.5200754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1589588634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128931194568E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005522 0.000005687 0.000031391 2 6 -0.000095928 0.000009083 0.000120058 3 6 -0.000132759 0.000006695 0.000083076 4 6 -0.000118535 -0.000039741 0.000036427 5 6 -0.000035746 -0.000047660 -0.000012367 6 6 0.000025060 -0.000033382 -0.000031772 7 1 0.000003535 0.000003746 0.000002143 8 1 -0.000013621 -0.000006427 0.000004342 9 1 -0.000000505 -0.000006614 -0.000003032 10 1 0.000011719 0.000000366 -0.000005015 11 8 0.000455359 0.000079634 -0.000064904 12 6 -0.000179065 0.000051657 0.000214432 13 1 -0.000024330 0.000003153 0.000022287 14 1 -0.000013441 0.000005369 0.000021240 15 6 -0.000171559 0.000030107 0.000093027 16 1 -0.000016724 0.000004955 0.000009701 17 1 -0.000016380 0.000001315 0.000006588 18 8 -0.000201021 -0.000155267 -0.000142951 19 16 0.000529461 0.000087326 -0.000384673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529461 RMS 0.000128020 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 = 0.025734522 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.96074 # 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 -1.621181 -1.544347 0.146195 2 6 0 -0.788010 -0.553484 0.849527 3 6 0 -1.186430 0.874144 0.729329 4 6 0 -2.418893 1.168155 -0.021918 5 6 0 -3.142044 0.201912 -0.619666 6 6 0 -2.726569 -1.193350 -0.538744 7 1 0 -1.302283 -2.584021 0.219071 8 1 0 -2.714675 2.216480 -0.074351 9 1 0 -4.050791 0.421935 -1.176956 10 1 0 -3.345716 -1.929009 -1.050223 11 8 0 1.969881 1.259417 -0.861434 12 6 0 0.279546 -0.953229 1.561225 13 1 0 0.914526 -0.283331 2.122514 14 1 0 0.580150 -1.986418 1.656815 15 6 0 -0.468206 1.876455 1.262880 16 1 0 0.451785 1.732840 1.811507 17 1 0 -0.742537 2.917738 1.172609 18 8 0 3.194069 -0.966168 -0.229158 19 16 0 2.269291 -0.116218 -0.866370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473316 0.000000 3 C 2.525501 1.487047 0.000000 4 C 2.832363 2.526507 1.473017 0.000000 5 C 2.439055 2.875869 2.469030 1.346802 0.000000 6 C 1.346931 2.468752 2.873077 2.436900 1.458055 7 H 1.089921 2.187471 3.497526 3.922209 3.442328 8 H 3.922779 3.498326 2.187075 1.090514 2.130375 9 H 3.394112 3.962803 3.470299 2.134021 1.088486 10 H 2.133870 3.470299 3.960680 3.392468 2.183503 11 O 4.666062 3.717521 3.555455 4.469278 5.225757 12 C 2.442231 1.343870 2.486047 3.779971 4.218757 13 H 3.453376 2.142920 2.773937 4.221028 4.920444 14 H 2.706151 2.139363 3.487671 4.665161 4.881176 15 C 3.778654 2.485507 1.343559 2.440815 3.673893 16 H 4.220238 2.773045 2.142946 3.452696 4.601081 17 H 4.662161 3.486522 2.137712 2.701500 4.042969 18 O 4.864341 4.146183 4.847084 6.008630 6.454707 19 S 4.266218 3.533072 3.933075 4.933739 5.426289 6 7 8 9 10 6 C 0.000000 7 H 2.129986 0.000000 8 H 3.441329 5.012560 0.000000 9 H 2.184038 4.305689 2.494261 0.000000 10 H 1.089104 2.493144 4.305301 2.457667 0.000000 11 O 5.308186 5.162031 4.845671 6.086823 6.201392 12 C 3.674813 2.638757 4.656986 5.304764 4.573218 13 H 4.600870 3.718939 4.924060 6.003188 5.560951 14 H 4.047694 2.442906 5.614014 5.939362 4.769043 15 C 4.215420 4.656294 2.636366 4.572018 5.302082 16 H 4.918151 4.924215 3.717100 5.560807 6.001637 17 H 4.875055 5.611764 2.436390 4.763825 5.933673 18 O 5.933078 4.799535 6.713156 7.437281 6.661081 19 S 5.121150 4.474860 5.559558 6.350552 5.903246 11 12 13 14 15 11 O 0.000000 12 C 3.690842 0.000000 13 H 3.521050 1.080282 0.000000 14 H 4.336862 1.080268 1.796994 0.000000 15 C 3.292068 2.941982 2.704735 4.021942 0.000000 16 H 3.110202 2.703197 2.091841 3.724685 1.080741 17 H 3.774197 4.022445 3.727602 5.102421 1.080591 18 O 2.617564 3.420539 3.345586 3.380884 4.870210 19 S 1.407851 3.248521 3.285840 3.566133 3.999793 16 17 18 19 16 H 0.000000 17 H 1.799606 0.000000 18 O 4.355351 5.704958 0.000000 19 S 3.727381 4.736394 1.408428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025459 0.5685652 0.5181709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8709984799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000450 0.000024 0.000377 Rot= 1.000000 0.000038 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518875754E-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 -0.000006688 0.000003892 0.000032361 2 6 -0.000090307 0.000004986 0.000117225 3 6 -0.000122756 0.000003964 0.000075718 4 6 -0.000109518 -0.000038768 0.000032548 5 6 -0.000032625 -0.000045763 -0.000011762 6 6 0.000023731 -0.000032678 -0.000028236 7 1 0.000003132 0.000003395 0.000002362 8 1 -0.000012542 -0.000006118 0.000003857 9 1 -0.000000347 -0.000006270 -0.000002827 10 1 0.000011187 0.000000435 -0.000004427 11 8 0.000435542 0.000075497 -0.000051585 12 6 -0.000176848 0.000046218 0.000207616 13 1 -0.000024068 0.000002421 0.000021316 14 1 -0.000013623 0.000004818 0.000020809 15 6 -0.000154407 0.000026903 0.000078767 16 1 -0.000015032 0.000004519 0.000008266 17 1 -0.000014540 0.000001182 0.000005098 18 8 -0.000205067 -0.000138326 -0.000146213 19 16 0.000504776 0.000089691 -0.000360894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504776 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 = 0.027894475 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.22995 # 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 -1.621675 -1.544550 0.147918 2 6 0 -0.793520 -0.552691 0.855782 3 6 0 -1.193093 0.874447 0.733490 4 6 0 -2.424735 1.166386 -0.019961 5 6 0 -3.144144 0.199117 -0.620551 6 6 0 -2.725476 -1.195256 -0.540425 7 1 0 -1.300444 -2.583538 0.220404 8 1 0 -2.722989 2.214029 -0.071689 9 1 0 -4.052178 0.417603 -1.179609 10 1 0 -3.340984 -1.931619 -1.055232 11 8 0 1.987670 1.264043 -0.863553 12 6 0 0.270261 -0.951152 1.573725 13 1 0 0.901833 -0.280246 2.137647 14 1 0 0.571815 -1.983926 1.670744 15 6 0 -0.476595 1.877967 1.267031 16 1 0 0.442793 1.735725 1.817010 17 1 0 -0.751950 2.918860 1.175680 18 8 0 3.188609 -0.975253 -0.233190 19 16 0 2.278423 -0.113263 -0.874940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473329 0.000000 3 C 2.525494 1.487056 0.000000 4 C 2.832360 2.526463 1.473044 0.000000 5 C 2.439022 2.875796 2.469027 1.346799 0.000000 6 C 1.346922 2.468753 2.873104 2.436941 1.458074 7 H 1.089927 2.187468 3.497491 3.922211 3.442326 8 H 3.922759 3.498256 2.187094 1.090499 2.130373 9 H 3.394071 3.962719 3.470306 2.134018 1.088489 10 H 2.133873 3.470301 3.960678 3.392483 2.183514 11 O 4.683871 3.740542 3.580445 4.493384 5.246774 12 C 2.442227 1.343817 2.486003 3.779789 4.218545 13 H 3.453344 2.142808 2.773750 4.220672 4.920099 14 H 2.706188 2.139331 3.487641 4.665004 4.880990 15 C 3.778524 2.485491 1.343536 2.440890 3.673870 16 H 4.219964 2.772954 2.142881 3.452727 4.600976 17 H 4.662054 3.486507 2.137701 2.701653 4.043023 18 O 4.858825 4.149912 4.853367 6.011798 6.452360 19 S 4.278503 3.553214 3.951460 4.948553 5.437511 6 7 8 9 10 6 C 0.000000 7 H 2.130001 0.000000 8 H 3.441358 5.012545 0.000000 9 H 2.184035 4.305685 2.494269 0.000000 10 H 1.089085 2.493200 4.305308 2.457664 0.000000 11 O 5.326004 5.175958 4.870301 6.107055 6.216394 12 C 3.674733 2.638802 4.656749 5.304509 4.573163 13 H 4.600727 3.719006 4.923608 6.002784 5.560846 14 H 4.047641 2.443026 5.613790 5.939122 4.769033 15 C 4.215337 4.656091 2.636551 4.572035 5.301941 16 H 4.917934 4.923826 3.717276 5.560749 6.001346 17 H 4.875015 5.611576 2.436742 4.763946 5.933567 18 O 5.926146 4.789982 6.718973 7.434027 6.650261 19 S 5.130459 4.484454 5.574552 6.360122 5.909031 11 12 13 14 15 11 O 0.000000 12 C 3.714419 0.000000 13 H 3.545571 1.080281 0.000000 14 H 4.356215 1.080263 1.797063 0.000000 15 C 3.314950 2.942069 2.704795 4.021985 0.000000 16 H 3.129624 2.703380 2.092287 3.724761 1.080733 17 H 3.795051 4.022480 3.727554 5.102426 1.080567 18 O 2.618026 3.432532 3.366489 3.389690 4.881111 19 S 1.407707 3.275779 3.316409 3.590599 4.017855 16 17 18 19 16 H 0.000000 17 H 1.799590 0.000000 18 O 4.369465 5.716383 0.000000 19 S 3.746317 4.752049 1.408300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943433 0.5658920 0.5162937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5882385512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 0.000057 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130077294495E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-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=5.10D-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 -0.000007552 0.000002283 0.000033040 2 6 -0.000084622 0.000001548 0.000113980 3 6 -0.000113361 0.000001693 0.000068851 4 6 -0.000101268 -0.000037803 0.000029012 5 6 -0.000029912 -0.000044120 -0.000011030 6 6 0.000022448 -0.000032082 -0.000024818 7 1 0.000002780 0.000003078 0.000002542 8 1 -0.000011560 -0.000005833 0.000003416 9 1 -0.000000231 -0.000005972 -0.000002613 10 1 0.000010660 0.000000467 -0.000003859 11 8 0.000417648 0.000070834 -0.000039749 12 6 -0.000173695 0.000041656 0.000199764 13 1 -0.000023694 0.000001801 0.000020234 14 1 -0.000013687 0.000004384 0.000020244 15 6 -0.000138900 0.000024034 0.000065821 16 1 -0.000013501 0.000004132 0.000006964 17 1 -0.000012891 0.000001013 0.000003778 18 8 -0.000208316 -0.000122512 -0.000149494 19 16 0.000479654 0.000091398 -0.000336083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479654 RMS 0.000116084 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 = 0.030165921 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.49916 # 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 -1.622235 -1.544850 0.149766 2 6 0 -0.799062 -0.552023 0.862095 3 6 0 -1.199572 0.874656 0.737466 4 6 0 -2.430420 1.164560 -0.018115 5 6 0 -3.146181 0.196280 -0.621420 6 6 0 -2.724411 -1.197217 -0.541997 7 1 0 -1.298737 -2.583163 0.221935 8 1 0 -2.731076 2.211532 -0.069206 9 1 0 -4.053515 0.413251 -1.182209 10 1 0 -3.336317 -1.934263 -1.060072 11 8 0 2.005609 1.268833 -0.865278 12 6 0 0.260785 -0.949248 1.586422 13 1 0 0.888900 -0.277366 2.153035 14 1 0 0.563143 -1.981635 1.685015 15 6 0 -0.484549 1.879385 1.270655 16 1 0 0.434295 1.738497 1.821874 17 1 0 -0.760755 2.919914 1.178009 18 8 0 3.182769 -0.984278 -0.237500 19 16 0 2.287455 -0.110117 -0.883433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473340 0.000000 3 C 2.525479 1.487062 0.000000 4 C 2.832358 2.526412 1.473069 0.000000 5 C 2.438991 2.875717 2.469018 1.346796 0.000000 6 C 1.346914 2.468749 2.873120 2.436981 1.458093 7 H 1.089933 2.187467 3.497444 3.922214 3.442325 8 H 3.922739 3.498177 2.187112 1.090484 2.130374 9 H 3.394030 3.962625 3.470307 2.134015 1.088492 10 H 2.133876 3.470299 3.960662 3.392496 2.183525 11 O 4.701955 3.763711 3.605184 4.517401 5.267901 12 C 2.442230 1.343768 2.485960 3.779591 4.218320 13 H 3.453317 2.142703 2.773573 4.220299 4.919738 14 H 2.706224 2.139296 3.487608 4.664827 4.880783 15 C 3.778374 2.485475 1.343514 2.440966 3.673837 16 H 4.219671 2.772873 2.142822 3.452760 4.600862 17 H 4.661926 3.486491 2.137690 2.701806 4.043066 18 O 4.853069 4.153424 4.859126 6.014442 6.449552 19 S 4.290878 3.573337 3.969440 4.963055 5.448572 6 7 8 9 10 6 C 0.000000 7 H 2.130020 0.000000 8 H 3.441388 5.012530 0.000000 9 H 2.184032 4.305684 2.494281 0.000000 10 H 1.089067 2.493260 4.305317 2.457664 0.000000 11 O 5.344063 5.190242 4.894752 6.127434 6.231689 12 C 3.674650 2.638866 4.656487 5.304235 4.573109 13 H 4.600580 3.719087 4.923128 6.002355 5.560740 14 H 4.047580 2.443161 5.613539 5.938853 4.769018 15 C 4.215231 4.655862 2.636746 4.572046 5.301771 16 H 4.917695 4.923408 3.717461 5.560686 6.001024 17 H 4.874950 5.611360 2.437111 4.764059 5.933427 18 O 5.918854 4.780315 6.724216 7.430300 6.639094 19 S 5.139763 4.494282 5.589157 6.369543 5.914856 11 12 13 14 15 11 O 0.000000 12 C 3.738333 0.000000 13 H 3.570431 1.080280 0.000000 14 H 4.376099 1.080261 1.797135 0.000000 15 C 3.337045 2.942175 2.704908 4.022042 0.000000 16 H 3.148078 2.703611 2.092853 3.724877 1.080725 17 H 3.814952 4.022532 3.727551 5.102445 1.080544 18 O 2.618458 3.444693 3.387656 3.399003 4.891249 19 S 1.407576 3.303289 3.347247 3.615627 4.035123 16 17 18 19 16 H 0.000000 17 H 1.799571 0.000000 18 O 4.382765 5.726933 0.000000 19 S 3.764341 4.766783 1.408181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862747 0.5632793 0.5144433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3108786809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607594501E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008109 0.000000857 0.000033418 2 6 -0.000078861 -0.000001224 0.000110209 3 6 -0.000104505 -0.000000117 0.000062391 4 6 -0.000093703 -0.000036828 0.000025762 5 6 -0.000027572 -0.000042698 -0.000010170 6 6 0.000021181 -0.000031577 -0.000021467 7 1 0.000002479 0.000002797 0.000002684 8 1 -0.000010663 -0.000005571 0.000003009 9 1 -0.000000152 -0.000005717 -0.000002388 10 1 0.000010130 0.000000462 -0.000003307 11 8 0.000401415 0.000065486 -0.000029139 12 6 -0.000169397 0.000037916 0.000190785 13 1 -0.000023181 0.000001293 0.000019042 14 1 -0.000013612 0.000004060 0.000019534 15 6 -0.000124948 0.000021484 0.000054119 16 1 -0.000012124 0.000003790 0.000005783 17 1 -0.000011426 0.000000816 0.000002622 18 8 -0.000210768 -0.000107669 -0.000152716 19 16 0.000453815 0.000092441 -0.000310173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453815 RMS 0.000110322 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 = 0.032578819 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.76837 # 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 -1.622845 -1.545244 0.151734 2 6 0 -0.804614 -0.551465 0.868436 3 6 0 -1.205876 0.874782 0.741252 4 6 0 -2.435964 1.162674 -0.016378 5 6 0 -3.148171 0.193388 -0.622263 6 6 0 -2.723375 -1.199245 -0.543446 7 1 0 -1.297137 -2.582890 0.223658 8 1 0 -2.738959 2.208983 -0.066900 9 1 0 -4.054821 0.408854 -1.184739 10 1 0 -3.331721 -1.936959 -1.064715 11 8 0 2.023758 1.273786 -0.866615 12 6 0 0.251172 -0.947482 1.599241 13 1 0 0.875794 -0.274644 2.168573 14 1 0 0.554208 -1.979505 1.699538 15 6 0 -0.492097 1.880725 1.273768 16 1 0 0.426262 1.741178 1.826119 17 1 0 -0.769006 2.920911 1.179634 18 8 0 3.176541 -0.993267 -0.242115 19 16 0 2.296353 -0.106791 -0.891799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473351 0.000000 3 C 2.525455 1.487067 0.000000 4 C 2.832357 2.526355 1.473092 0.000000 5 C 2.438961 2.875630 2.469004 1.346793 0.000000 6 C 1.346906 2.468740 2.873124 2.437020 1.458111 7 H 1.089939 2.187465 3.497389 3.922217 3.442328 8 H 3.922720 3.498087 2.187131 1.090468 2.130378 9 H 3.393989 3.962523 3.470305 2.134013 1.088494 10 H 2.133880 3.470294 3.960634 3.392509 2.183536 11 O 4.720347 3.787034 3.629735 4.541406 5.289217 12 C 2.442241 1.343722 2.485917 3.779376 4.218080 13 H 3.453297 2.142604 2.773405 4.219909 4.919360 14 H 2.706260 2.139258 3.487573 4.664631 4.880556 15 C 3.778203 2.485459 1.343493 2.441043 3.673795 16 H 4.219358 2.772801 2.142768 3.452796 4.600739 17 H 4.661777 3.486475 2.137681 2.701961 4.043099 18 O 4.847052 4.156694 4.864381 6.016582 6.446289 19 S 4.303280 3.593348 3.986972 4.977221 5.459450 6 7 8 9 10 6 C 0.000000 7 H 2.130041 0.000000 8 H 3.441418 5.012516 0.000000 9 H 2.184030 4.305686 2.494298 0.000000 10 H 1.089049 2.493323 4.305327 2.457665 0.000000 11 O 5.362424 5.204900 4.919106 6.148043 6.247342 12 C 3.674565 2.638949 4.656198 5.303939 4.573057 13 H 4.600429 3.719183 4.922618 6.001902 5.560631 14 H 4.047510 2.443312 5.613259 5.938557 4.768999 15 C 4.215102 4.655606 2.636955 4.572052 5.301573 16 H 4.917433 4.922962 3.717658 5.560617 6.000671 17 H 4.874860 5.611117 2.437500 4.764166 5.933255 18 O 5.911196 4.770498 6.728911 7.426108 6.627572 19 S 5.149027 4.504273 5.603359 6.378802 5.920695 11 12 13 14 15 11 O 0.000000 12 C 3.762517 0.000000 13 H 3.595528 1.080279 0.000000 14 H 4.396432 1.080260 1.797210 0.000000 15 C 3.358442 2.942301 2.705072 4.022115 0.000000 16 H 3.165638 2.703891 2.093536 3.725034 1.080716 17 H 3.834017 4.022598 3.727591 5.102477 1.080522 18 O 2.618862 3.456946 3.408999 3.408712 4.900677 19 S 1.407457 3.330886 3.378170 3.641037 4.051586 16 17 18 19 16 H 0.000000 17 H 1.799549 0.000000 18 O 4.395318 5.736680 0.000000 19 S 3.781443 4.780611 1.408069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783645 0.5607298 0.5126187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0391192887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110499045E-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=4.26D-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 -0.000008353 -0.000000384 0.000033509 2 6 -0.000073036 -0.000003344 0.000105840 3 6 -0.000096147 -0.000001489 0.000056265 4 6 -0.000086738 -0.000035837 0.000022750 5 6 -0.000025575 -0.000041479 -0.000009178 6 6 0.000019905 -0.000031130 -0.000018174 7 1 0.000002224 0.000002551 0.000002789 8 1 -0.000009841 -0.000005331 0.000002631 9 1 -0.000000109 -0.000005500 -0.000002151 10 1 0.000009588 0.000000421 -0.000002767 11 8 0.000386581 0.000059282 -0.000019499 12 6 -0.000163838 0.000034928 0.000180700 13 1 -0.000022513 0.000000892 0.000017752 14 1 -0.000013389 0.000003834 0.000018684 15 6 -0.000112441 0.000019250 0.000043578 16 1 -0.000010893 0.000003492 0.000004716 17 1 -0.000010132 0.000000602 0.000001618 18 8 -0.000212443 -0.000093635 -0.000155817 19 16 0.000427150 0.000092878 -0.000283245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427150 RMS 0.000104630 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 = 0.035176441 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.03758 # 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 -1.623491 -1.545728 0.153813 2 6 0 -0.810151 -0.550996 0.874769 3 6 0 -1.212013 0.874838 0.744839 4 6 0 -2.441387 1.160723 -0.014750 5 6 0 -3.150128 0.190424 -0.623068 6 6 0 -2.722371 -1.201351 -0.544761 7 1 0 -1.295619 -2.582710 0.225566 8 1 0 -2.746667 2.206375 -0.064773 9 1 0 -4.056121 0.404385 -1.187179 10 1 0 -3.327203 -1.939730 -1.069130 11 8 0 2.042181 1.278899 -0.867559 12 6 0 0.241485 -0.945815 1.612098 13 1 0 0.862586 -0.272029 2.184152 14 1 0 0.545093 -1.977491 1.714218 15 6 0 -0.499275 1.882003 1.276387 16 1 0 0.418658 1.743797 1.829765 17 1 0 -0.776761 2.921863 1.180596 18 8 0 3.169918 -1.002244 -0.247064 19 16 0 2.305078 -0.103298 -0.899989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473361 0.000000 3 C 2.525424 1.487070 0.000000 4 C 2.832357 2.526293 1.473114 0.000000 5 C 2.438932 2.875536 2.468984 1.346790 0.000000 6 C 1.346900 2.468727 2.873118 2.437059 1.458131 7 H 1.089945 2.187465 3.497324 3.922222 3.442333 8 H 3.922701 3.497989 2.187150 1.090453 2.130383 9 H 3.393949 3.962411 3.470298 2.134011 1.088496 10 H 2.133884 3.470284 3.960594 3.392521 2.183548 11 O 4.739080 3.810515 3.654159 4.565483 5.310803 12 C 2.442259 1.343680 2.485875 3.779145 4.217825 13 H 3.453283 2.142512 2.773245 4.219501 4.918965 14 H 2.706297 2.139218 3.487535 4.664417 4.880310 15 C 3.778012 2.485442 1.343473 2.441122 3.673743 16 H 4.219024 2.772736 2.142719 3.452835 4.600608 17 H 4.661610 3.486458 2.137671 2.702119 4.043121 18 O 4.840749 4.159698 4.869151 6.018234 6.442578 19 S 4.315642 3.613150 4.004015 4.991024 5.470121 6 7 8 9 10 6 C 0.000000 7 H 2.130066 0.000000 8 H 3.441450 5.012502 0.000000 9 H 2.184028 4.305689 2.494320 0.000000 10 H 1.089031 2.493390 4.305339 2.457669 0.000000 11 O 5.381152 5.219948 4.943455 6.168973 6.263425 12 C 3.674477 2.639050 4.655884 5.303623 4.573006 13 H 4.600274 3.719294 4.922079 6.001424 5.560522 14 H 4.047432 2.443480 5.612953 5.938233 4.768976 15 C 4.214950 4.655324 2.637176 4.572053 5.301346 16 H 4.917147 4.922485 3.717868 5.560542 6.000287 17 H 4.874745 5.610848 2.437908 4.764268 5.933052 18 O 5.903164 4.760491 6.733086 7.421460 6.615683 19 S 5.158212 4.514352 5.617144 6.387885 5.926523 11 12 13 14 15 11 O 0.000000 12 C 3.786893 0.000000 13 H 3.620741 1.080277 0.000000 14 H 4.417117 1.080261 1.797287 0.000000 15 C 3.379237 2.942444 2.705283 4.022200 0.000000 16 H 3.182376 2.704215 2.094329 3.725228 1.080708 17 H 3.852364 4.022679 3.727670 5.102521 1.080501 18 O 2.619240 3.469206 3.430424 3.418690 4.909456 19 S 1.407350 3.358397 3.408985 3.666637 4.067238 16 17 18 19 16 H 0.000000 17 H 1.799524 0.000000 18 O 4.407197 5.745703 0.000000 19 S 3.797617 4.793554 1.407964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706382 0.5582463 0.5108189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7731889230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000424 -0.000012 0.000351 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131586478882E-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008305 -0.000001452 0.000033308 2 6 -0.000067173 -0.000004831 0.000100861 3 6 -0.000088248 -0.000002446 0.000050439 4 6 -0.000080320 -0.000034824 0.000019944 5 6 -0.000023884 -0.000040431 -0.000008076 6 6 0.000018607 -0.000030722 -0.000014932 7 1 0.000002012 0.000002339 0.000002861 8 1 -0.000009087 -0.000005113 0.000002279 9 1 -0.000000096 -0.000005319 -0.000001903 10 1 0.000009029 0.000000345 -0.000002240 11 8 0.000372896 0.000052011 -0.000010602 12 6 -0.000157008 0.000032611 0.000169627 13 1 -0.000021686 0.000000597 0.000016385 14 1 -0.000013011 0.000003690 0.000017701 15 6 -0.000101262 0.000017324 0.000034104 16 1 -0.000009799 0.000003238 0.000003751 17 1 -0.000009001 0.000000382 0.000000756 18 8 -0.000213392 -0.000080254 -0.000158751 19 16 0.000399727 0.000092854 -0.000255509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399727 RMS 0.000099004 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 = 0.038023344 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.30679 # 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 -1.624155 -1.546297 0.155999 2 6 0 -0.815649 -0.550596 0.881060 3 6 0 -1.217992 0.874836 0.748218 4 6 0 -2.446706 1.158703 -0.013233 5 6 0 -3.152068 0.187373 -0.623824 6 6 0 -2.721401 -1.203547 -0.545925 7 1 0 -1.294151 -2.582616 0.227654 8 1 0 -2.754231 2.203701 -0.062829 9 1 0 -4.057441 0.399816 -1.189508 10 1 0 -3.322770 -1.942600 -1.073282 11 8 0 2.060947 1.284168 -0.868096 12 6 0 0.231791 -0.944204 1.624910 13 1 0 0.849356 -0.269467 2.199661 14 1 0 0.535890 -1.975546 1.728956 15 6 0 -0.506119 1.883238 1.278528 16 1 0 0.411450 1.746382 1.832829 17 1 0 -0.784086 2.922782 1.180933 18 8 0 3.162889 -1.011237 -0.252375 19 16 0 2.313591 -0.099648 -0.907957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473369 0.000000 3 C 2.525387 1.487072 0.000000 4 C 2.832359 2.526225 1.473135 0.000000 5 C 2.438904 2.875436 2.468958 1.346788 0.000000 6 C 1.346894 2.468708 2.873103 2.437097 1.458150 7 H 1.089951 2.187466 3.497250 3.922229 3.442341 8 H 3.922683 3.497882 2.187169 1.090437 2.130392 9 H 3.393910 3.962291 3.470287 2.134010 1.088499 10 H 2.133888 3.470272 3.960543 3.392532 2.183561 11 O 4.758181 3.834150 3.678514 4.589713 5.332744 12 C 2.442284 1.343640 2.485833 3.778899 4.217555 13 H 3.453275 2.142424 2.773093 4.219075 4.918553 14 H 2.706334 2.139175 3.487496 4.664185 4.880044 15 C 3.777802 2.485425 1.343453 2.441204 3.673683 16 H 4.218671 2.772678 2.142675 3.452878 4.600469 17 H 4.661424 3.486441 2.137662 2.702279 4.043136 18 O 4.834134 4.162406 4.873456 6.019417 6.438426 19 S 4.327891 3.632640 4.020524 5.004438 5.480560 6 7 8 9 10 6 C 0.000000 7 H 2.130093 0.000000 8 H 3.441482 5.012489 0.000000 9 H 2.184027 4.305696 2.494346 0.000000 10 H 1.089014 2.493461 4.305354 2.457675 0.000000 11 O 5.400312 5.235396 4.967890 6.190319 6.280012 12 C 3.674387 2.639169 4.655544 5.303286 4.572957 13 H 4.600114 3.719421 4.921510 6.000921 5.560410 14 H 4.047346 2.443664 5.612620 5.937884 4.768950 15 C 4.214777 4.655017 2.637412 4.572048 5.301092 16 H 4.916839 4.921980 3.718090 5.560463 5.999873 17 H 4.874609 5.610553 2.438338 4.764367 5.932819 18 O 5.894745 4.750249 6.736769 7.416363 6.603416 19 S 5.167282 4.524438 5.630495 6.396778 5.932316 11 12 13 14 15 11 O 0.000000 12 C 3.811369 0.000000 13 H 3.645939 1.080276 0.000000 14 H 4.438042 1.080264 1.797367 0.000000 15 C 3.399516 2.942604 2.705539 4.022299 0.000000 16 H 3.198356 2.704581 2.095227 3.725456 1.080700 17 H 3.870114 4.022772 3.727786 5.102576 1.080482 18 O 2.619594 3.481383 3.451831 3.428803 4.917649 19 S 1.407254 3.385643 3.439493 3.692225 4.082072 16 17 18 19 16 H 0.000000 17 H 1.799497 0.000000 18 O 4.418479 5.754084 0.000000 19 S 3.812857 4.805636 1.407867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631230 0.5558322 0.5090430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5133733883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035919014E-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=8.36D-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 -0.000007979 -0.000002352 0.000032832 2 6 -0.000061321 -0.000005722 0.000095316 3 6 -0.000080793 -0.000003021 0.000044862 4 6 -0.000074399 -0.000033785 0.000017326 5 6 -0.000022470 -0.000039527 -0.000006873 6 6 0.000017284 -0.000030334 -0.000011763 7 1 0.000001842 0.000002160 0.000002895 8 1 -0.000008391 -0.000004915 0.000001947 9 1 -0.000000111 -0.000005168 -0.000001644 10 1 0.000008455 0.000000237 -0.000001729 11 8 0.000360111 0.000043495 -0.000002246 12 6 -0.000148976 0.000030874 0.000157763 13 1 -0.000020706 0.000000400 0.000014964 14 1 -0.000012492 0.000003614 0.000016613 15 6 -0.000091297 0.000015701 0.000025614 16 1 -0.000008829 0.000003025 0.000002875 17 1 -0.000008019 0.000000167 0.000000024 18 8 -0.000213676 -0.000067387 -0.000161485 19 16 0.000371768 0.000092538 -0.000227290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371768 RMS 0.000093477 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 = 0.041188272 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.57600 # 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 -1.624818 -1.546945 0.158281 2 6 0 -0.821076 -0.550244 0.887271 3 6 0 -1.223821 0.874789 0.751379 4 6 0 -2.451939 1.156610 -0.011829 5 6 0 -3.154010 0.184218 -0.624516 6 6 0 -2.720467 -1.205846 -0.546922 7 1 0 -1.292703 -2.582598 0.229913 8 1 0 -2.761678 2.200954 -0.061072 9 1 0 -4.058807 0.395117 -1.191702 10 1 0 -3.318431 -1.945594 -1.077135 11 8 0 2.080116 1.289584 -0.868198 12 6 0 0.222160 -0.942607 1.637590 13 1 0 0.836188 -0.266903 2.214985 14 1 0 0.526694 -1.973621 1.743652 15 6 0 -0.512664 1.884451 1.280201 16 1 0 0.404603 1.748966 1.835323 17 1 0 -0.791043 2.923683 1.180678 18 8 0 3.155441 -1.020273 -0.258080 19 16 0 2.321850 -0.095853 -0.915659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473377 0.000000 3 C 2.525343 1.487073 0.000000 4 C 2.832362 2.526152 1.473154 0.000000 5 C 2.438878 2.875328 2.468928 1.346787 0.000000 6 C 1.346888 2.468686 2.873078 2.437135 1.458169 7 H 1.089958 2.187468 3.497169 3.922237 3.442351 8 H 3.922667 3.497768 2.187189 1.090421 2.130403 9 H 3.393871 3.962163 3.470273 2.134009 1.088501 10 H 2.133893 3.470255 3.960481 3.392544 2.183575 11 O 4.777666 3.857921 3.702848 4.614171 5.355118 12 C 2.442316 1.343603 2.485791 3.778637 4.217272 13 H 3.453272 2.142342 2.772948 4.218633 4.918125 14 H 2.706373 2.139130 3.487455 4.663937 4.879761 15 C 3.777575 2.485408 1.343434 2.441287 3.673615 16 H 4.218299 2.772627 2.142635 3.452925 4.600323 17 H 4.661222 3.486424 2.137653 2.702443 4.043143 18 O 4.827174 4.164786 4.877315 6.020147 6.433836 19 S 4.339954 3.651713 4.036452 5.017433 5.490742 6 7 8 9 10 6 C 0.000000 7 H 2.130124 0.000000 8 H 3.441516 5.012477 0.000000 9 H 2.184027 4.305706 2.494377 0.000000 10 H 1.088997 2.493536 4.305371 2.457683 0.000000 11 O 5.419961 5.251242 4.992496 6.212173 6.297169 12 C 3.674295 2.639306 4.655182 5.302930 4.572909 13 H 4.599950 3.719561 4.920914 6.000396 5.560298 14 H 4.047254 2.443863 5.612263 5.937511 4.768921 15 C 4.214583 4.654685 2.637661 4.572040 5.300812 16 H 4.916510 4.921447 3.718325 5.560379 5.999431 17 H 4.874452 5.610235 2.438788 4.764464 5.932560 18 O 5.885929 4.739724 6.739986 7.410826 6.590758 19 S 5.176196 4.534449 5.643394 6.405468 5.938046 11 12 13 14 15 11 O 0.000000 12 C 3.835837 0.000000 13 H 3.670970 1.080274 0.000000 14 H 4.459079 1.080268 1.797450 0.000000 15 C 3.419356 2.942779 2.705835 4.022408 0.000000 16 H 3.213628 2.704986 2.096220 3.725716 1.080692 17 H 3.887380 4.022877 3.727936 5.102641 1.080464 18 O 2.619925 3.493384 3.473118 3.438912 4.925315 19 S 1.407169 3.412443 3.469492 3.717597 4.096081 16 17 18 19 16 H 0.000000 17 H 1.799468 0.000000 18 O 4.429237 5.761904 0.000000 19 S 3.827153 4.816879 1.407777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558478 0.5534918 0.5072909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2600428442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132459263286E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007399 -0.000003093 0.000032100 2 6 -0.000055545 -0.000006072 0.000089262 3 6 -0.000073769 -0.000003250 0.000039536 4 6 -0.000068936 -0.000032716 0.000014892 5 6 -0.000021307 -0.000038745 -0.000005588 6 6 0.000015951 -0.000029944 -0.000008695 7 1 0.000001707 0.000002013 0.000002900 8 1 -0.000007751 -0.000004736 0.000001637 9 1 -0.000000147 -0.000005045 -0.000001377 10 1 0.000007866 0.000000100 -0.000001242 11 8 0.000347992 0.000033548 0.000005729 12 6 -0.000139892 0.000029636 0.000145365 13 1 -0.000019593 0.000000290 0.000013524 14 1 -0.000011845 0.000003590 0.000015446 15 6 -0.000082435 0.000014367 0.000018013 16 1 -0.000007974 0.000002851 0.000002083 17 1 -0.000007171 -0.000000034 -0.000000596 18 8 -0.000213336 -0.000054959 -0.000163964 19 16 0.000343586 0.000092198 -0.000199024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347992 RMS 0.000088106 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 = 0.044743791 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.84521 # 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 -1.625458 -1.547665 0.160651 2 6 0 -0.826403 -0.549915 0.893363 3 6 0 -1.229506 0.874711 0.754307 4 6 0 -2.457104 1.154439 -0.010540 5 6 0 -3.155970 0.180943 -0.625132 6 6 0 -2.719571 -1.208260 -0.547738 7 1 0 -1.291241 -2.582645 0.232332 8 1 0 -2.769038 2.198125 -0.059508 9 1 0 -4.060247 0.390256 -1.193737 10 1 0 -3.314196 -1.948736 -1.080650 11 8 0 2.099737 1.295132 -0.867823 12 6 0 0.212667 -0.940979 1.650052 13 1 0 0.823169 -0.264279 2.230010 14 1 0 0.517604 -1.971663 1.758205 15 6 0 -0.518944 1.885664 1.281414 16 1 0 0.398087 1.751585 1.837253 17 1 0 -0.797694 2.924581 1.179860 18 8 0 3.147562 -1.029378 -0.264210 19 16 0 2.329815 -0.091926 -0.923053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473384 0.000000 3 C 2.525295 1.487074 0.000000 4 C 2.832368 2.526074 1.473172 0.000000 5 C 2.438853 2.875215 2.468893 1.346785 0.000000 6 C 1.346883 2.468658 2.873044 2.437173 1.458189 7 H 1.089965 2.187471 3.497082 3.922247 3.442365 8 H 3.922651 3.497646 2.187209 1.090405 2.130416 9 H 3.393833 3.962026 3.470255 2.134010 1.088504 10 H 2.133898 3.470236 3.960411 3.392555 2.183589 11 O 4.797534 3.881787 3.727186 4.638915 5.377990 12 C 2.442353 1.343568 2.485750 3.778362 4.216976 13 H 3.453274 2.142265 2.772809 4.218177 4.917682 14 H 2.706413 2.139083 3.487413 4.663675 4.879462 15 C 3.777331 2.485389 1.343415 2.441373 3.673540 16 H 4.217912 2.772581 2.142600 3.452975 4.600171 17 H 4.661005 3.486407 2.137644 2.702610 4.043144 18 O 4.819840 4.166804 4.880743 6.020439 6.428815 19 S 4.351756 3.670263 4.051751 5.029980 5.500641 6 7 8 9 10 6 C 0.000000 7 H 2.130158 0.000000 8 H 3.441551 5.012467 0.000000 9 H 2.184028 4.305718 2.494411 0.000000 10 H 1.088980 2.493614 4.305390 2.457694 0.000000 11 O 5.440143 5.267469 5.017345 6.234615 6.314954 12 C 3.674200 2.639458 4.654798 5.302557 4.572862 13 H 4.599782 3.719714 4.920293 5.999851 5.560184 14 H 4.047155 2.444076 5.611884 5.937116 4.768890 15 C 4.214370 4.654331 2.637922 4.572028 5.300509 16 H 4.916162 4.920889 3.718573 5.560293 5.998964 17 H 4.874277 5.609897 2.439257 4.764559 5.932276 18 O 5.876703 4.728866 6.742762 7.404856 6.577698 19 S 5.184917 4.544298 5.655824 6.413942 5.943689 11 12 13 14 15 11 O 0.000000 12 C 3.860171 0.000000 13 H 3.695668 1.080271 0.000000 14 H 4.480080 1.080275 1.797535 0.000000 15 C 3.438813 2.942967 2.706170 4.022528 0.000000 16 H 3.228219 2.705425 2.097299 3.726005 1.080684 17 H 3.904256 4.022992 3.728115 5.102715 1.080446 18 O 2.620235 3.505114 3.494183 3.448876 4.932513 19 S 1.407095 3.438615 3.498785 3.742548 4.109253 16 17 18 19 16 H 0.000000 17 H 1.799437 0.000000 18 O 4.439540 5.769244 0.000000 19 S 3.840494 4.827304 1.407693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488430 0.5512299 0.5055630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0136789165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000050 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132857121069E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006585 -0.000003680 0.000031142 2 6 -0.000049912 -0.000005952 0.000082841 3 6 -0.000067176 -0.000003178 0.000034455 4 6 -0.000063912 -0.000031626 0.000012648 5 6 -0.000020355 -0.000038063 -0.000004255 6 6 0.000014623 -0.000029532 -0.000005772 7 1 0.000001606 0.000001902 0.000002871 8 1 -0.000007165 -0.000004576 0.000001353 9 1 -0.000000204 -0.000004946 -0.000001104 10 1 0.000007268 -0.000000059 -0.000000788 11 8 0.000336319 0.000022034 0.000013448 12 6 -0.000129981 0.000028818 0.000132716 13 1 -0.000018366 0.000000254 0.000012089 14 1 -0.000011087 0.000003612 0.000014226 15 6 -0.000074567 0.000013314 0.000011204 16 1 -0.000007222 0.000002713 0.000001365 17 1 -0.000006446 -0.000000213 -0.000001117 18 8 -0.000212491 -0.000042831 -0.000166206 19 16 0.000315651 0.000092009 -0.000171117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336319 RMS 0.000082975 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 = 0.048809063 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 12.11441 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 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 -1.611765 -1.553309 0.144431 2 6 0 -0.632141 -0.603761 0.661640 3 6 0 -0.931793 0.813603 0.528648 4 6 0 -2.175370 1.197830 -0.124713 5 6 0 -3.057691 0.271648 -0.573790 6 6 0 -2.766236 -1.137684 -0.432016 7 1 0 -1.383617 -2.612408 0.256413 8 1 0 -2.373182 2.265218 -0.229159 9 1 0 -3.994824 0.554554 -1.047730 10 1 0 -3.504619 -1.848267 -0.804084 11 8 0 1.399417 1.190620 -0.523205 12 6 0 0.594922 -1.038581 1.109930 13 1 0 1.197734 -0.469715 1.811071 14 1 0 0.850563 -2.090545 1.130234 15 6 0 0.011330 1.761782 0.853398 16 1 0 0.818241 1.592648 1.558378 17 1 0 -0.094126 2.799358 0.556947 18 8 0 3.206099 -0.647771 -0.148324 19 16 0 1.930131 -0.169320 -0.579463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459045 0.000000 3 C 2.492440 1.454785 0.000000 4 C 2.821144 2.499127 1.456364 0.000000 5 C 2.436599 2.859357 2.455306 1.355718 0.000000 6 C 1.355669 2.456729 2.845273 2.428617 1.446120 7 H 1.089166 2.182565 3.466383 3.910248 3.436502 8 H 3.911582 3.472144 2.181527 1.090576 2.135800 9 H 3.397544 3.946046 3.454596 2.139200 1.087600 10 H 2.137657 3.456628 3.934611 3.392220 2.178721 11 O 4.128208 2.958190 2.585164 3.596936 4.551140 12 C 2.463047 1.376850 2.469682 3.768341 4.230034 13 H 3.441679 2.165087 2.797570 4.231524 4.934149 14 H 2.706195 2.151399 3.460170 4.641613 4.874229 15 C 3.758577 2.458988 1.376222 2.460976 3.698142 16 H 4.219149 2.780640 2.174827 3.456933 4.616711 17 H 4.628078 3.446975 2.155391 2.713140 4.055933 18 O 4.910959 3.923017 4.440276 5.689201 6.345189 19 S 3.870979 2.879985 3.222523 4.350981 5.007280 6 7 8 9 10 6 C 0.000000 7 H 2.135505 0.000000 8 H 3.431527 5.000625 0.000000 9 H 2.179955 4.306837 2.495226 0.000000 10 H 1.090217 2.491428 4.304817 2.464390 0.000000 11 O 4.773047 4.776621 3.933665 5.456881 5.776097 12 C 3.699297 2.668340 4.638737 5.315952 4.596224 13 H 4.603334 3.697495 4.939011 6.015358 5.554419 14 H 4.053370 2.455090 5.586873 5.934464 4.771572 15 C 4.215930 4.629882 2.666697 4.595755 5.304866 16 H 4.925937 4.921970 3.719249 5.570910 6.009013 17 H 4.859888 5.571384 2.469284 4.778031 5.923199 18 O 5.999107 5.008903 6.294475 7.355802 6.848719 19 S 4.797430 4.200988 4.956631 5.987351 5.692612 11 12 13 14 15 11 O 0.000000 12 C 2.878138 0.000000 13 H 2.871625 1.085629 0.000000 14 H 3.714989 1.082771 1.791971 0.000000 15 C 2.036675 2.872006 2.702641 3.952389 0.000000 16 H 2.198268 2.678496 2.112157 3.708135 1.084762 17 H 2.446516 3.938319 3.732100 5.013208 1.084236 18 O 2.604672 2.924753 2.811488 3.043823 4.125038 19 S 1.460910 2.322164 2.518193 2.789200 3.076369 16 17 18 19 16 H 0.000000 17 H 1.814230 0.000000 18 O 3.692449 4.824064 0.000000 19 S 2.985163 3.768567 1.429297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251534 0.6935684 0.5933904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6719971681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.021084 -0.003765 -0.017991 Rot= 0.999996 -0.000238 -0.001390 0.002337 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392393416917E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-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=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-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 0.000270055 0.000151607 0.000257664 2 6 -0.000461935 0.000343093 -0.000506428 3 6 -0.000251050 -0.000780601 -0.000518462 4 6 0.000485875 -0.000001231 0.000219137 5 6 -0.000017934 -0.000255258 0.000086605 6 6 -0.000162627 0.000281761 0.000022330 7 1 0.000003945 0.000009089 0.000009482 8 1 0.000025751 -0.000005432 0.000005598 9 1 0.000006013 0.000012015 0.000018122 10 1 0.000005278 0.000003406 0.000008846 11 8 -0.002290113 0.001067234 0.002062711 12 6 0.001718508 0.000542321 -0.001651087 13 1 -0.000123777 -0.000120339 0.000047322 14 1 0.000023080 0.000005622 -0.000068084 15 6 0.002622298 -0.000538987 -0.001914916 16 1 -0.000188817 0.000056112 0.000060004 17 1 0.000154460 -0.000070320 -0.000167102 18 8 -0.000118785 0.000385247 0.000179717 19 16 -0.001700225 -0.001085339 0.001848540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622298 RMS 0.000810227 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 = 0.000003910 at pt 42 Maximum DWI gradient std dev = 0.091269107 at pt 34 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.26913 # 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 -1.610722 -1.552180 0.145889 2 6 0 -0.633309 -0.602054 0.658517 3 6 0 -0.931462 0.809809 0.525391 4 6 0 -2.172699 1.197345 -0.123546 5 6 0 -3.057566 0.270661 -0.572982 6 6 0 -2.766833 -1.136256 -0.431620 7 1 0 -1.383170 -2.611325 0.257558 8 1 0 -2.370841 2.264580 -0.228070 9 1 0 -3.994417 0.555790 -1.045982 10 1 0 -3.504127 -1.848222 -0.803370 11 8 0 1.386524 1.195176 -0.510807 12 6 0 0.605796 -1.034075 1.096427 13 1 0 1.193348 -0.473778 1.817587 14 1 0 0.855934 -2.087553 1.119891 15 6 0 0.028807 1.756085 0.837731 16 1 0 0.814588 1.591882 1.568296 17 1 0 -0.076074 2.792516 0.535281 18 8 0 3.205552 -0.645653 -0.147265 19 16 0 1.924710 -0.171617 -0.573947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456318 0.000000 3 C 2.486847 1.449129 0.000000 4 C 2.819273 2.493829 1.453264 0.000000 5 C 2.435750 2.855739 2.453044 1.357839 0.000000 6 C 1.357609 2.454729 2.841061 2.427674 1.443580 7 H 1.089054 2.181795 3.461204 3.908269 3.435002 8 H 3.909640 3.467369 2.180797 1.090493 2.136883 9 H 3.397955 3.942458 3.451875 2.140359 1.087529 10 H 2.138625 3.454222 3.930565 3.392690 2.177650 11 O 4.118579 2.945688 2.568126 3.580229 4.539661 12 C 2.466760 1.383397 2.467620 3.766644 4.231959 13 H 3.438071 2.167158 2.798603 4.229766 4.933485 14 H 2.705494 2.153467 3.455853 4.637814 4.872625 15 C 3.756503 2.455878 1.383875 2.466348 3.704362 16 H 4.217878 2.781628 2.178985 3.455701 4.617821 17 H 4.624192 3.442209 2.159378 2.715596 4.059223 18 O 4.909606 3.922759 4.436859 5.685314 6.344093 19 S 3.863081 2.871882 3.213948 4.343464 5.001868 6 7 8 9 10 6 C 0.000000 7 H 2.136661 0.000000 8 H 3.429858 4.998578 0.000000 9 H 2.178858 4.306791 2.494983 0.000000 10 H 1.090274 2.491256 4.304701 2.465466 0.000000 11 O 4.763635 4.769805 3.916804 5.445158 5.767697 12 C 3.704051 2.673463 4.636355 5.317852 4.600384 13 H 4.602265 3.693405 4.938296 6.014395 5.552007 14 H 4.054207 2.455920 5.583023 5.933311 4.771409 15 C 4.218115 4.626505 2.674474 4.601676 5.307153 16 H 4.926355 4.920886 3.718388 5.570859 6.009194 17 H 4.859046 5.566608 2.475354 4.780873 5.922836 18 O 5.999245 5.008405 6.290640 7.354639 6.848098 19 S 4.791801 4.193524 4.950399 5.982308 5.686467 11 12 13 14 15 11 O 0.000000 12 C 2.856973 0.000000 13 H 2.871262 1.085920 0.000000 14 H 3.703649 1.083022 1.790223 0.000000 15 C 1.994133 2.860915 2.699734 3.941740 0.000000 16 H 2.192523 2.676174 2.114842 3.706888 1.085421 17 H 2.405200 3.927166 3.731544 5.002548 1.084742 18 O 2.613366 2.907984 2.817651 3.034051 4.102472 19 S 1.470291 2.296414 2.519053 2.771675 3.050135 16 17 18 19 16 H 0.000000 17 H 1.817119 0.000000 18 O 3.696813 4.801661 0.000000 19 S 2.988563 3.744277 1.430847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382999 0.6959498 0.5946409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9878219555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000200 -0.000081 -0.000114 Rot= 1.000000 0.000030 -0.000003 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464446669793E-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=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-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=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511005 0.000377900 0.000576083 2 6 -0.000808108 0.000661287 -0.001170905 3 6 -0.000319606 -0.001532517 -0.001148372 4 6 0.001006610 -0.000076170 0.000498459 5 6 -0.000020470 -0.000514008 0.000223557 6 6 -0.000320898 0.000587301 0.000060436 7 1 0.000011524 0.000025473 0.000026111 8 1 0.000060327 -0.000016124 0.000024123 9 1 0.000012050 0.000031116 0.000040356 10 1 0.000016007 0.000003700 0.000015760 11 8 -0.005694330 0.002452728 0.005281960 12 6 0.003886698 0.001424581 -0.004110418 13 1 -0.000219406 -0.000199848 0.000138443 14 1 0.000132803 0.000072959 -0.000244723 15 6 0.006166612 -0.001629750 -0.004911991 16 1 -0.000298465 0.000063782 0.000183717 17 1 0.000426748 -0.000160611 -0.000502462 18 8 -0.000235883 0.000831482 0.000455654 19 16 -0.004313219 -0.002403283 0.004564214 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166612 RMS 0.001969664 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 = 0.000005315 at pt 68 Maximum DWI gradient std dev = 0.038378599 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 0.53823 # 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 -1.609543 -1.551008 0.147476 2 6 0 -0.635098 -0.600234 0.655232 3 6 0 -0.931789 0.805696 0.522142 4 6 0 -2.170042 1.196911 -0.122113 5 6 0 -3.057560 0.269349 -0.572276 6 6 0 -2.767612 -1.134674 -0.431377 7 1 0 -1.382671 -2.610247 0.258483 8 1 0 -2.368696 2.263908 -0.227089 9 1 0 -3.993912 0.556961 -1.044638 10 1 0 -3.503507 -1.848263 -0.802940 11 8 0 1.373408 1.200780 -0.498567 12 6 0 0.616910 -1.029499 1.083527 13 1 0 1.187575 -0.478573 1.825547 14 1 0 0.860744 -2.084625 1.110831 15 6 0 0.046833 1.750584 0.822158 16 1 0 0.809350 1.592366 1.579201 17 1 0 -0.060085 2.786363 0.515971 18 8 0 3.205229 -0.643945 -0.146177 19 16 0 1.919715 -0.174255 -0.568781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453042 0.000000 3 C 2.480681 1.443045 0.000000 4 C 2.817427 2.487981 1.449616 0.000000 5 C 2.434850 2.851538 2.450372 1.360406 0.000000 6 C 1.359974 2.452338 2.836280 2.426731 1.440556 7 H 1.088936 2.180924 3.455645 3.906310 3.433291 8 H 3.907710 3.462248 2.180007 1.090397 2.138213 9 H 3.398512 3.938310 3.448661 2.141748 1.087475 10 H 2.139802 3.451320 3.925949 3.393338 2.176317 11 O 4.109465 2.934110 2.551837 3.563394 4.528407 12 C 2.470881 1.391125 2.466082 3.765312 4.234432 13 H 3.433644 2.169465 2.799985 4.227792 4.932557 14 H 2.704647 2.156045 3.451620 4.634036 4.871051 15 C 3.754902 2.453414 1.393027 2.472395 3.711571 16 H 4.216833 2.783459 2.183527 3.453641 4.618682 17 H 4.620541 3.437888 2.164012 2.717615 4.062573 18 O 4.908261 3.923300 4.434301 5.681802 6.343358 19 S 3.855403 2.864740 3.206476 4.336556 4.997005 6 7 8 9 10 6 C 0.000000 7 H 2.138056 0.000000 8 H 3.428006 4.996540 0.000000 9 H 2.177505 4.306729 2.494670 0.000000 10 H 1.090325 2.491021 4.304573 2.466581 0.000000 11 O 4.754672 4.763720 3.899652 5.433306 5.759654 12 C 3.709580 2.679139 4.634446 5.320302 4.605102 13 H 4.600835 3.688616 4.937771 6.013160 5.548986 14 H 4.055339 2.456763 5.579341 5.932259 4.771275 15 C 4.221039 4.623641 2.683133 4.608392 5.310138 16 H 4.926849 4.920489 3.716670 5.570271 6.009432 17 H 4.858262 5.562278 2.480883 4.783380 5.922537 18 O 5.999749 5.007886 6.287353 7.353709 6.847544 19 S 4.786681 4.186189 4.944882 5.977633 5.680534 11 12 13 14 15 11 O 0.000000 12 C 2.837156 0.000000 13 H 2.873372 1.086173 0.000000 14 H 3.694167 1.083278 1.788027 0.000000 15 C 1.951000 2.849941 2.697633 3.931235 0.000000 16 H 2.188291 2.675239 2.119559 3.707057 1.086085 17 H 2.366065 3.916790 3.732486 4.992826 1.085367 18 O 2.623501 2.891405 2.825947 3.025267 4.080063 19 S 1.481250 2.271313 2.522191 2.755363 3.024468 16 17 18 19 16 H 0.000000 17 H 1.819892 0.000000 18 O 3.703816 4.782022 0.000000 19 S 2.994610 3.723111 1.432393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0506288 0.6981659 0.5957686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2758757048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000142 -0.000070 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610611360310E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-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=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860118 0.000708782 0.001041650 2 6 -0.001428738 0.001081147 -0.002069542 3 6 -0.000578307 -0.002607685 -0.002016825 4 6 0.001681757 -0.000181038 0.000980312 5 6 -0.000063426 -0.000962212 0.000377660 6 6 -0.000594179 0.001039342 0.000068720 7 1 0.000024728 0.000049193 0.000039463 8 1 0.000103294 -0.000032879 0.000044777 9 1 0.000024730 0.000056256 0.000055911 10 1 0.000035520 0.000000580 0.000015924 11 8 -0.010455196 0.004924637 0.009594143 12 6 0.006852048 0.002697069 -0.007309657 13 1 -0.000385171 -0.000324018 0.000333350 14 1 0.000220704 0.000135897 -0.000412987 15 6 0.011144750 -0.003109001 -0.009039517 16 1 -0.000466115 0.000103964 0.000414507 17 1 0.000734158 -0.000278399 -0.000868924 18 8 -0.000227492 0.001247678 0.000857229 19 16 -0.007483183 -0.004549313 0.007893806 ------------------------------------------------------------------- Cartesian Forces: Max 0.011144750 RMS 0.003553984 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016207104 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.80737 # 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 -1.608240 -1.549818 0.149179 2 6 0 -0.637386 -0.598453 0.651829 3 6 0 -0.932648 0.801430 0.518832 4 6 0 -2.167398 1.196544 -0.120449 5 6 0 -3.057661 0.267759 -0.571647 6 6 0 -2.768566 -1.132969 -0.431261 7 1 0 -1.382156 -2.609211 0.259188 8 1 0 -2.366718 2.263229 -0.226213 9 1 0 -3.993327 0.558090 -1.043644 10 1 0 -3.502779 -1.848379 -0.802751 11 8 0 1.360151 1.207294 -0.486469 12 6 0 0.628143 -1.024931 1.071229 13 1 0 1.180774 -0.483968 1.834351 14 1 0 0.864888 -2.081880 1.102946 15 6 0 0.065306 1.745239 0.806687 16 1 0 0.802798 1.593865 1.590501 17 1 0 -0.045803 2.780850 0.498843 18 8 0 3.205098 -0.642528 -0.145070 19 16 0 1.915078 -0.177184 -0.563922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449244 0.000000 3 C 2.474153 1.436851 0.000000 4 C 2.815645 2.481806 1.445476 0.000000 5 C 2.433927 2.846919 2.447372 1.363374 0.000000 6 C 1.362729 2.449636 2.831107 2.425827 1.437124 7 H 1.088821 2.179908 3.449920 3.904421 3.431409 8 H 3.905833 3.456988 2.179106 1.090289 2.139773 9 H 3.399227 3.933772 3.445040 2.143345 1.087448 10 H 2.141165 3.447984 3.920924 3.394162 2.174760 11 O 4.100861 2.923456 2.536195 3.546503 4.517416 12 C 2.475296 1.399766 2.465118 3.764319 4.237363 13 H 3.428475 2.171905 2.801677 4.225591 4.931355 14 H 2.703539 2.158910 3.447580 4.630283 4.869442 15 C 3.753727 2.451662 1.403406 2.479035 3.719634 16 H 4.215833 2.785946 2.188196 3.450693 4.619155 17 H 4.617159 3.434103 2.169101 2.719322 4.066063 18 O 4.906932 3.924497 4.432463 5.678601 6.342929 19 S 3.847909 2.858424 3.199936 4.330174 4.992612 6 7 8 9 10 6 C 0.000000 7 H 2.139660 0.000000 8 H 3.426030 4.994562 0.000000 9 H 2.175944 4.306667 2.494304 0.000000 10 H 1.090360 2.490707 4.304457 2.467744 0.000000 11 O 4.746176 4.758358 3.882304 5.421406 5.751979 12 C 3.715748 2.685267 4.632984 5.323216 4.610248 13 H 4.599075 3.683261 4.937379 6.011661 5.545412 14 H 4.056626 2.457481 5.575833 5.931235 4.771029 15 C 4.224621 4.621270 2.692570 4.615793 5.313719 16 H 4.927249 4.920596 3.714072 5.569055 6.009550 17 H 4.857624 5.558421 2.486018 4.785695 5.922381 18 O 6.000592 5.007412 6.284516 7.352976 6.847060 19 S 4.782013 4.178998 4.939984 5.973275 5.674778 11 12 13 14 15 11 O 0.000000 12 C 2.818703 0.000000 13 H 2.877282 1.086461 0.000000 14 H 3.686488 1.083603 1.785514 0.000000 15 C 1.907422 2.839121 2.696243 3.920962 0.000000 16 H 2.184922 2.675488 2.125963 3.708459 1.086818 17 H 2.328868 3.907147 3.734583 4.984019 1.086096 18 O 2.634811 2.875120 2.835690 3.017592 4.057779 19 S 1.493561 2.246908 2.526862 2.740295 2.999322 16 17 18 19 16 H 0.000000 17 H 1.822300 0.000000 18 O 3.712776 4.764715 0.000000 19 S 3.002552 3.704658 1.433923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0621719 0.7002347 0.5967815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5401978066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852202048804E-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=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-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=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-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 0.001319543 0.001102116 0.001653969 2 6 -0.002311817 0.001477439 -0.003214200 3 6 -0.001051601 -0.003866436 -0.003121613 4 6 0.002481616 -0.000268619 0.001654746 5 6 -0.000151982 -0.001612642 0.000547947 6 6 -0.000999146 0.001633638 0.000042411 7 1 0.000039865 0.000075401 0.000046843 8 1 0.000150735 -0.000052937 0.000063626 9 1 0.000044184 0.000086510 0.000062673 10 1 0.000063108 -0.000006272 0.000008601 11 8 -0.016347174 0.008546710 0.014786521 12 6 0.010453804 0.004215447 -0.010956407 13 1 -0.000615164 -0.000493721 0.000601565 14 1 0.000305956 0.000203113 -0.000581986 15 6 0.017366239 -0.004873944 -0.014069520 16 1 -0.000708714 0.000194070 0.000708047 17 1 0.001039375 -0.000401981 -0.001224240 18 8 -0.000097532 0.001626424 0.001367018 19 16 -0.010981295 -0.007584315 0.011624000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366239 RMS 0.005488847 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 = 0.000003980 at pt 69 Maximum DWI gradient std dev = 0.008374409 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 1.07655 # 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 -1.606847 -1.548636 0.150974 2 6 0 -0.639941 -0.596879 0.648328 3 6 0 -0.933838 0.797246 0.515436 4 6 0 -2.164781 1.196254 -0.118605 5 6 0 -3.057842 0.265968 -0.571061 6 6 0 -2.769664 -1.131187 -0.431227 7 1 0 -1.381665 -2.608248 0.259709 8 1 0 -2.364868 2.262568 -0.225441 9 1 0 -3.992677 0.559200 -1.042932 10 1 0 -3.501965 -1.848554 -0.802740 11 8 0 1.346799 1.214576 -0.474455 12 6 0 0.639367 -1.020406 1.059451 13 1 0 1.173294 -0.489783 1.843436 14 1 0 0.868651 -2.079296 1.095753 15 6 0 0.084084 1.739965 0.791268 16 1 0 0.795208 1.596227 1.601599 17 1 0 -0.032915 2.775858 0.483577 18 8 0 3.205116 -0.641303 -0.143940 19 16 0 1.910699 -0.180365 -0.559291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445029 0.000000 3 C 2.467577 1.430951 0.000000 4 C 2.813963 2.475612 1.440984 0.000000 5 C 2.433004 2.842123 2.444202 1.366641 0.000000 6 C 1.365784 2.446762 2.825823 2.424994 1.433402 7 H 1.088718 2.178712 3.444319 3.902644 3.429412 8 H 3.904045 3.451853 2.178053 1.090172 2.141513 9 H 3.400084 3.929086 3.441173 2.145092 1.087458 10 H 2.142661 3.444339 3.915753 3.395138 2.173045 11 O 4.092741 2.913614 2.520983 3.529612 4.506668 12 C 2.479886 1.408909 2.464708 3.763594 4.240599 13 H 3.422686 2.174298 2.803574 4.223158 4.929854 14 H 2.702276 2.161850 3.443868 4.626619 4.867841 15 C 3.752882 2.450609 1.414556 2.486138 3.728311 16 H 4.214777 2.788923 2.192652 3.446827 4.619095 17 H 4.614015 3.430886 2.174300 2.720776 4.069643 18 O 4.905630 3.926082 4.431156 5.675654 6.342729 19 S 3.840543 2.852647 3.194081 4.324214 4.988562 6 7 8 9 10 6 C 0.000000 7 H 2.141412 0.000000 8 H 3.424001 4.992686 0.000000 9 H 2.174248 4.306621 2.493896 0.000000 10 H 1.090368 2.490302 4.304369 2.468962 0.000000 11 O 4.738115 4.753683 3.864812 5.409500 5.744654 12 C 3.722349 2.691728 4.631878 5.326443 4.615649 13 H 4.596999 3.677486 4.937031 6.009886 5.541349 14 H 4.058067 2.458186 5.572520 5.930273 4.770723 15 C 4.228697 4.619300 2.702624 4.623686 5.317714 16 H 4.927421 4.921083 3.710548 5.567119 6.009414 17 H 4.857124 5.554983 2.490819 4.787851 5.922340 18 O 6.001709 5.007031 6.282025 7.352388 6.846635 19 S 4.777683 4.171935 4.935570 5.969147 5.669132 11 12 13 14 15 11 O 0.000000 12 C 2.801512 0.000000 13 H 2.882284 1.086863 0.000000 14 H 3.680187 1.084038 1.782804 0.000000 15 C 1.863475 2.828411 2.695405 3.910884 0.000000 16 H 2.181723 2.676748 2.133745 3.710895 1.087656 17 H 2.293259 3.898103 3.737454 4.975952 1.086938 18 O 2.647049 2.859184 2.846212 3.010603 4.035578 19 S 1.506997 2.223124 2.532312 2.725982 2.974592 16 17 18 19 16 H 0.000000 17 H 1.824086 0.000000 18 O 3.723050 4.749274 0.000000 19 S 3.011652 3.688422 1.435443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0730276 0.7021918 0.5976972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7872012888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120244833381E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-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=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001824548 0.001481977 0.002335853 2 6 -0.003215165 0.001651057 -0.004484895 3 6 -0.001578161 -0.004980974 -0.004378222 4 6 0.003295287 -0.000304498 0.002436013 5 6 -0.000269262 -0.002358644 0.000736227 6 6 -0.001486524 0.002271633 0.000004947 7 1 0.000051317 0.000097502 0.000048006 8 1 0.000196507 -0.000071458 0.000078826 9 1 0.000068795 0.000119541 0.000061368 10 1 0.000094570 -0.000016539 -0.000003587 11 8 -0.022644045 0.012886897 0.020315143 12 6 0.014186320 0.005773705 -0.014610920 13 1 -0.000867255 -0.000682607 0.000867973 14 1 0.000397462 0.000268081 -0.000758370 15 6 0.024055083 -0.006775523 -0.019453443 16 1 -0.000991753 0.000324753 0.000981120 17 1 0.001310844 -0.000513935 -0.001526062 18 8 0.000097028 0.001992607 0.001929197 19 16 -0.014525597 -0.011163575 0.015420826 ------------------------------------------------------------------- Cartesian Forces: Max 0.024055083 RMS 0.007555650 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 = 0.000001688 at pt 25 Maximum DWI gradient std dev = 0.005516034 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.34574 # 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 -1.605414 -1.547494 0.152828 2 6 0 -0.642500 -0.595652 0.644751 3 6 0 -0.935120 0.793365 0.511936 4 6 0 -2.162221 1.196042 -0.116636 5 6 0 -3.058071 0.264067 -0.570478 6 6 0 -2.770862 -1.129386 -0.431228 7 1 0 -1.381234 -2.607381 0.260094 8 1 0 -2.363114 2.261945 -0.224747 9 1 0 -3.991970 0.560318 -1.042424 10 1 0 -3.501090 -1.848778 -0.802839 11 8 0 1.333392 1.222466 -0.462447 12 6 0 0.650461 -1.015926 1.048053 13 1 0 1.165500 -0.495823 1.852260 14 1 0 0.872328 -2.076819 1.088767 15 6 0 0.103024 1.734645 0.775815 16 1 0 0.786903 1.599275 1.611949 17 1 0 -0.021078 2.771232 0.469793 18 8 0 3.205225 -0.640170 -0.142785 19 16 0 1.906457 -0.183752 -0.554792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440554 0.000000 3 C 2.461275 1.425705 0.000000 4 C 2.812407 2.469702 1.436324 0.000000 5 C 2.432106 2.837408 2.441044 1.370072 0.000000 6 C 1.369016 2.443876 2.820723 2.424258 1.429543 7 H 1.088633 2.177324 3.439115 3.901011 3.427367 8 H 3.902371 3.447086 2.176832 1.090044 2.143365 9 H 3.401051 3.924510 3.437249 2.146907 1.087504 10 H 2.144215 3.440550 3.910723 3.396230 2.171261 11 O 4.085073 2.904408 2.505932 3.512775 4.496125 12 C 2.484546 1.418108 2.464756 3.763041 4.243964 13 H 3.416438 2.176444 2.805544 4.220508 4.928047 14 H 2.700996 2.164650 3.440575 4.623105 4.866300 15 C 3.752241 2.450157 1.425967 2.493571 3.737328 16 H 4.213594 2.792198 2.196561 3.442082 4.618397 17 H 4.611072 3.428218 2.179267 2.722060 4.073249 18 O 4.904373 3.927745 4.430140 5.672903 6.342668 19 S 3.833244 2.847059 3.188609 4.318559 4.984709 6 7 8 9 10 6 C 0.000000 7 H 2.143236 0.000000 8 H 3.421991 4.990941 0.000000 9 H 2.172502 4.306601 2.493452 0.000000 10 H 1.090345 2.489798 4.304327 2.470245 0.000000 11 O 4.730442 4.749630 3.847229 5.397619 5.737650 12 C 3.729155 2.698405 4.630993 5.329804 4.621128 13 H 4.594635 3.671447 4.936635 6.007839 5.536886 14 H 4.059662 2.459012 5.569406 5.929407 4.770426 15 C 4.233066 4.617594 2.713117 4.631848 5.321908 16 H 4.927257 4.921817 3.706101 5.564419 6.008923 17 H 4.856744 5.551889 2.495373 4.789877 5.922378 18 O 6.003011 5.006779 6.279760 7.351880 6.846245 19 S 4.773553 4.164964 4.931491 5.965138 5.663516 11 12 13 14 15 11 O 0.000000 12 C 2.785391 0.000000 13 H 2.887659 1.087438 0.000000 14 H 3.674796 1.084609 1.780005 0.000000 15 C 1.819182 2.817701 2.694917 3.900900 0.000000 16 H 2.178016 2.678782 2.142551 3.714120 1.088639 17 H 2.258835 3.889462 3.740699 4.968390 1.087917 18 O 2.659954 2.843608 2.856837 3.003845 4.013380 19 S 1.521309 2.199807 2.537776 2.711902 2.950108 16 17 18 19 16 H 0.000000 17 H 1.825058 0.000000 18 O 3.733964 4.735182 0.000000 19 S 3.021152 3.673840 1.436964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833596 0.7040810 0.5985398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0248125937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165991158100E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-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=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-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=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002260269 0.001761037 0.002964562 2 6 -0.003790325 0.001468133 -0.005699387 3 6 -0.001883131 -0.005609624 -0.005634681 4 6 0.003970883 -0.000280312 0.003184706 5 6 -0.000381740 -0.003019963 0.000947005 6 6 -0.001957756 0.002807686 -0.000002176 7 1 0.000053726 0.000109840 0.000045572 8 1 0.000234135 -0.000083690 0.000090967 9 1 0.000095203 0.000151941 0.000056033 10 1 0.000123763 -0.000028886 -0.000015938 11 8 -0.028369479 0.017215320 0.025455672 12 6 0.017408381 0.007154846 -0.017830744 13 1 -0.001083169 -0.000852419 0.001049951 14 1 0.000502271 0.000327072 -0.000946807 15 6 0.030133020 -0.008649319 -0.024477446 16 1 -0.001257313 0.000468189 0.001144765 17 1 0.001520467 -0.000602299 -0.001742909 18 8 0.000270663 0.002386651 0.002469367 19 16 -0.017849869 -0.014724203 0.018941485 ------------------------------------------------------------------- Cartesian Forces: Max 0.030133020 RMS 0.009462058 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 = 0.000004942 at pt 27 Maximum DWI gradient std dev = 0.004459537 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.61494 # 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 -1.603995 -1.546420 0.154706 2 6 0 -0.644834 -0.594841 0.641104 3 6 0 -0.936272 0.789935 0.508313 4 6 0 -2.159745 1.195899 -0.114589 5 6 0 -3.058321 0.262148 -0.569864 6 6 0 -2.772117 -1.127622 -0.431220 7 1 0 -1.380897 -2.606623 0.260396 8 1 0 -2.361431 2.261374 -0.224090 9 1 0 -3.991212 0.561463 -1.042042 10 1 0 -3.500179 -1.849045 -0.802993 11 8 0 1.319978 1.230818 -0.450382 12 6 0 0.661345 -1.011478 1.036880 13 1 0 1.157713 -0.501929 1.860390 14 1 0 0.876174 -2.074384 1.081597 15 6 0 0.121994 1.729172 0.760256 16 1 0 0.778205 1.602823 1.621120 17 1 0 -0.010026 2.766850 0.457160 18 8 0 3.205370 -0.639039 -0.141602 19 16 0 1.902236 -0.187311 -0.550323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435992 0.000000 3 C 2.455493 1.421328 0.000000 4 C 2.810995 2.464300 1.431677 0.000000 5 C 2.431252 2.832983 2.438055 1.373537 0.000000 6 C 1.372302 2.441121 2.816039 2.423635 1.425691 7 H 1.088564 2.175774 3.434495 3.899537 3.425336 8 H 3.900833 3.442852 2.175460 1.089911 2.145256 9 H 3.402086 3.920238 3.433432 2.148709 1.087580 10 H 2.145760 3.436777 3.906066 3.397402 2.169498 11 O 4.077843 2.895662 2.490811 3.496062 4.485766 12 C 2.489208 1.426999 2.465127 3.762571 4.247312 13 H 3.409890 2.178180 2.807454 4.217664 4.925940 14 H 2.699835 2.167152 3.437723 4.619786 4.864870 15 C 3.751697 2.450155 1.437209 2.501214 3.746436 16 H 4.212242 2.795568 2.199673 3.436542 4.617006 17 H 4.608309 3.426045 2.183745 2.723247 4.076813 18 O 4.903175 3.929205 4.429171 5.670290 6.342663 19 S 3.825951 2.841328 3.183214 4.313099 4.980916 6 7 8 9 10 6 C 0.000000 7 H 2.145057 0.000000 8 H 3.420068 4.989346 0.000000 9 H 2.170785 4.306607 2.492976 0.000000 10 H 1.090293 2.489192 4.304349 2.471600 0.000000 11 O 4.723119 4.746144 3.829624 5.385800 5.730951 12 C 3.735970 2.705211 4.630202 5.333137 4.626546 13 H 4.592008 3.665277 4.936119 6.005526 5.532114 14 H 4.061405 2.460085 5.566481 5.928658 4.770213 15 C 4.237543 4.616022 2.723890 4.640075 5.326117 16 H 4.926685 4.922675 3.700784 5.560953 6.008019 17 H 4.856468 5.549073 2.499742 4.791782 5.922468 18 O 6.004411 5.006679 6.277617 7.351381 6.845871 19 S 4.769481 4.158040 4.927610 5.961140 5.657852 11 12 13 14 15 11 O 0.000000 12 C 2.770133 0.000000 13 H 2.892820 1.088205 0.000000 14 H 3.669916 1.085321 1.777189 0.000000 15 C 1.774589 2.806881 2.694590 3.890898 0.000000 16 H 2.173252 2.681336 2.152036 3.717868 1.089799 17 H 2.225295 3.881053 3.744006 4.961131 1.089070 18 O 2.673278 2.828356 2.866997 2.996929 3.991112 19 S 1.536263 2.176758 2.542604 2.697593 2.925711 16 17 18 19 16 H 0.000000 17 H 1.825122 0.000000 18 O 3.744899 4.722009 0.000000 19 S 3.030378 3.660442 1.438495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0933450 0.7059436 0.5993335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2604948291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220794579259E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-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=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.83D-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 0.002533076 0.001880901 0.003435783 2 6 -0.003814321 0.000957096 -0.006717919 3 6 -0.001767300 -0.005623474 -0.006751647 4 6 0.004402411 -0.000208770 0.003779017 5 6 -0.000459473 -0.003447424 0.001181916 6 6 -0.002321635 0.003132696 0.000055989 7 1 0.000044561 0.000109865 0.000043739 8 1 0.000259363 -0.000087351 0.000102464 9 1 0.000119469 0.000180457 0.000051940 10 1 0.000145316 -0.000041212 -0.000023656 11 8 -0.032681837 0.020844719 0.029557502 12 6 0.019675441 0.008205329 -0.020336068 13 1 -0.001217992 -0.000973657 0.001101065 14 1 0.000620072 0.000376798 -0.001141912 15 6 0.034691073 -0.010309421 -0.028508877 16 1 -0.001451914 0.000593685 0.001153081 17 1 0.001648666 -0.000659777 -0.001860324 18 8 0.000344294 0.002841947 0.002926247 19 16 -0.020769268 -0.017772406 0.021951660 ------------------------------------------------------------------- Cartesian Forces: Max 0.034691073 RMS 0.010965469 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 = 0.000006883 at pt 28 Maximum DWI gradient std dev = 0.003719769 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88415 # 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 -1.602627 -1.545439 0.156584 2 6 0 -0.646783 -0.594452 0.637369 3 6 0 -0.937125 0.787013 0.504537 4 6 0 -2.157370 1.195817 -0.112499 5 6 0 -3.058573 0.260279 -0.569185 6 6 0 -2.773396 -1.125936 -0.431164 7 1 0 -1.380685 -2.605986 0.260668 8 1 0 -2.359805 2.260864 -0.223424 9 1 0 -3.990407 0.562650 -1.041716 10 1 0 -3.499258 -1.849348 -0.803153 11 8 0 1.306630 1.239514 -0.438238 12 6 0 0.671992 -1.007045 1.025776 13 1 0 1.150174 -0.507992 1.867525 14 1 0 0.880378 -2.071940 1.073961 15 6 0 0.140869 1.723492 0.744563 16 1 0 0.769396 1.606705 1.628829 17 1 0 0.000395 2.762648 0.445441 18 8 0 3.205500 -0.637832 -0.140385 19 16 0 1.897931 -0.191024 -0.545789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431492 0.000000 3 C 2.450367 1.417881 0.000000 4 C 2.809739 2.459520 1.427184 0.000000 5 C 2.430461 2.828970 2.435337 1.376938 0.000000 6 C 1.375547 2.438590 2.811904 2.423133 1.421960 7 H 1.088508 2.174117 3.430547 3.898230 3.423366 8 H 3.899445 3.439221 2.173979 1.089775 2.147130 9 H 3.403154 3.916381 3.429835 2.150435 1.087672 10 H 2.147246 3.433145 3.901920 3.398631 2.167826 11 O 4.071063 2.887245 2.475483 3.479556 4.475605 12 C 2.493843 1.435360 2.465682 3.762122 4.250544 13 H 3.403164 2.179406 2.809197 4.214654 4.923550 14 H 2.698907 2.169286 3.435283 4.616691 4.863590 15 C 3.751187 2.450459 1.447990 2.508964 3.755443 16 H 4.210702 2.798866 2.201850 3.430308 4.614919 17 H 4.605729 3.424295 2.187595 2.724373 4.080270 18 O 4.902043 3.930250 4.428030 5.667753 6.342640 19 S 3.818595 2.835169 3.177622 4.307729 4.977062 6 7 8 9 10 6 C 0.000000 7 H 2.146816 0.000000 8 H 3.418279 4.987910 0.000000 9 H 2.169151 4.306635 2.492468 0.000000 10 H 1.090218 2.488487 4.304449 2.473029 0.000000 11 O 4.716144 4.743205 3.812092 5.374098 5.724578 12 C 3.742660 2.712100 4.629419 5.336331 4.631823 13 H 4.589142 3.659072 4.935442 6.002960 5.527112 14 H 4.063298 2.461515 5.563739 5.928044 4.770149 15 C 4.241994 4.614505 2.734801 4.648203 5.330210 16 H 4.925675 4.923563 3.694681 5.556761 6.006684 17 H 4.856279 5.546508 2.503939 4.793551 5.922590 18 O 6.005830 5.006752 6.275504 7.350826 6.845496 19 S 4.765343 4.151112 4.923818 5.957054 5.652072 11 12 13 14 15 11 O 0.000000 12 C 2.755563 0.000000 13 H 2.897378 1.089152 0.000000 14 H 3.665264 1.086162 1.774391 0.000000 15 C 1.729812 2.795890 2.694301 3.880809 0.000000 16 H 2.167075 2.684185 2.161923 3.721911 1.091152 17 H 2.192505 3.872779 3.747186 4.954054 1.090437 18 O 2.686792 2.813345 2.876270 2.989564 3.968746 19 S 1.551658 2.153748 2.546310 2.682694 2.901318 16 17 18 19 16 H 0.000000 17 H 1.824274 0.000000 18 O 3.755352 4.709475 0.000000 19 S 3.038813 3.647925 1.440044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1031378 0.7078138 0.6000983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5001025531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281964731603E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002612351 0.001829456 0.003701286 2 6 -0.003277908 0.000268720 -0.007492077 3 6 -0.001203511 -0.005131247 -0.007652328 4 6 0.004568031 -0.000111295 0.004157852 5 6 -0.000487786 -0.003581666 0.001437738 6 6 -0.002531316 0.003214330 0.000193717 7 1 0.000024494 0.000098274 0.000046314 8 1 0.000270914 -0.000082932 0.000116077 9 1 0.000138477 0.000202798 0.000053435 10 1 0.000155980 -0.000051345 -0.000023466 11 8 -0.035069324 0.023341696 0.032177616 12 6 0.020862367 0.008855535 -0.022040208 13 1 -0.001254890 -0.001035362 0.001022251 14 1 0.000742852 0.000413595 -0.001329615 15 6 0.037222465 -0.011552022 -0.031117885 16 1 -0.001546155 0.000679960 0.001016104 17 1 0.001685177 -0.000681087 -0.001878704 18 8 0.000273544 0.003370268 0.003270921 19 16 -0.023185761 -0.020047677 0.024340973 ------------------------------------------------------------------- Cartesian Forces: Max 0.037222465 RMS 0.011932000 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 = 0.000007629 at pt 19 Maximum DWI gradient std dev = 0.003119162 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15336 # 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 -1.601333 -1.544570 0.158448 2 6 0 -0.648243 -0.594448 0.633499 3 6 0 -0.937556 0.784584 0.500564 4 6 0 -2.155093 1.195790 -0.110382 5 6 0 -3.058812 0.258511 -0.568409 6 6 0 -2.774674 -1.124353 -0.431022 7 1 0 -1.380625 -2.605478 0.260962 8 1 0 -2.358226 2.260422 -0.222698 9 1 0 -3.989558 0.563890 -1.041377 10 1 0 -3.498352 -1.849679 -0.803274 11 8 0 1.293453 1.248463 -0.426037 12 6 0 0.682437 -1.002609 1.014578 13 1 0 1.143054 -0.513965 1.873481 14 1 0 0.885086 -2.069449 1.065650 15 6 0 0.159519 1.717612 0.728763 16 1 0 0.760700 1.610788 1.634935 17 1 0 0.010238 2.758619 0.434489 18 8 0 3.205569 -0.636476 -0.139122 19 16 0 1.893441 -0.194897 -0.541098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427160 0.000000 3 C 2.445936 1.415309 0.000000 4 C 2.808646 2.455383 1.422935 0.000000 5 C 2.429747 2.825414 2.432937 1.380213 0.000000 6 C 1.378690 2.436332 2.808361 2.422757 1.418422 7 H 1.088460 2.172420 3.427278 3.897093 3.421491 8 H 3.898221 3.436189 2.172444 1.089642 2.148950 9 H 3.404233 3.912971 3.426515 2.152047 1.087770 10 H 2.148646 3.429729 3.898334 3.399901 2.166292 11 O 4.064781 2.879083 2.459914 3.463363 4.465701 12 C 2.498456 1.443096 2.466301 3.761658 4.253612 13 H 3.396343 2.180086 2.810705 4.211502 4.920897 14 H 2.698294 2.171055 3.433198 4.613841 4.862497 15 C 3.750692 2.450954 1.458146 2.516722 3.764211 16 H 4.208979 2.801975 2.203063 3.423479 4.612164 17 H 4.603347 3.422902 2.190775 2.725432 4.083554 18 O 4.900968 3.930722 4.426521 5.665220 6.342536 19 S 3.811093 2.828334 3.171591 4.302343 4.973041 6 7 8 9 10 6 C 0.000000 7 H 2.148475 0.000000 8 H 3.416655 4.986644 0.000000 9 H 2.167635 4.306682 2.491927 0.000000 10 H 1.090128 2.487689 4.304636 2.474529 0.000000 11 O 4.709558 4.740836 3.794755 5.362601 5.718583 12 C 3.749159 2.719072 4.628591 5.339326 4.636929 13 H 4.586055 3.652889 4.934587 6.000156 5.521938 14 H 4.065351 2.463391 5.561178 5.927579 4.770294 15 C 4.246334 4.613024 2.745716 4.656104 5.334109 16 H 4.924231 4.924426 3.687889 5.551900 6.004933 17 H 4.856163 5.544200 2.507931 4.795141 5.922725 18 O 6.007207 5.007016 6.273341 7.350156 6.845108 19 S 4.761019 4.144118 4.920025 5.952790 5.646102 11 12 13 14 15 11 O 0.000000 12 C 2.741540 0.000000 13 H 2.901130 1.090254 0.000000 14 H 3.660661 1.087117 1.771629 0.000000 15 C 1.685073 2.784733 2.694004 3.870630 0.000000 16 H 2.159332 2.687157 2.172021 3.726085 1.092694 17 H 2.160490 3.864608 3.750170 4.947117 1.092052 18 O 2.700278 2.798441 2.884362 2.981532 3.946311 19 S 1.567327 2.130507 2.548544 2.666902 2.876930 16 17 18 19 16 H 0.000000 17 H 1.822576 0.000000 18 O 3.764951 4.697429 0.000000 19 S 3.046099 3.636136 1.441615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128630 0.7097195 0.6008506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7478311145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346358993313E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002520848 0.001629790 0.003761673 2 6 -0.002313870 -0.000427438 -0.008042825 3 6 -0.000300251 -0.004351895 -0.008316151 4 6 0.004506347 -0.000008457 0.004314255 5 6 -0.000465687 -0.003439931 0.001707693 6 6 -0.002581702 0.003079699 0.000407833 7 1 -0.000003617 0.000077773 0.000055823 8 1 0.000269670 -0.000072508 0.000133978 9 1 0.000150296 0.000217692 0.000063205 10 1 0.000154614 -0.000057481 -0.000013606 11 8 -0.035300120 0.024519125 0.033055490 12 6 0.021064202 0.009095102 -0.022974050 13 1 -0.001200378 -0.001041888 0.000843646 14 1 0.000858122 0.000434094 -0.001493253 15 6 0.037550435 -0.012173980 -0.032047461 16 1 -0.001536295 0.000718433 0.000780333 17 1 0.001627579 -0.000661901 -0.001806475 18 8 0.000050778 0.003964015 0.003504231 19 16 -0.025050970 -0.021500243 0.026065661 ------------------------------------------------------------------- Cartesian Forces: Max 0.037550435 RMS 0.012315228 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 = 0.000007770 at pt 29 Maximum DWI gradient std dev = 0.002779340 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42257 # 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 -1.600119 -1.543829 0.160294 2 6 0 -0.649143 -0.594776 0.629404 3 6 0 -0.937479 0.782586 0.496323 4 6 0 -2.152896 1.195811 -0.108242 5 6 0 -3.059029 0.256873 -0.567497 6 6 0 -2.775940 -1.122882 -0.430757 7 1 0 -1.380743 -2.605110 0.261337 8 1 0 -2.356684 2.260050 -0.221849 9 1 0 -3.988667 0.565196 -1.040955 10 1 0 -3.497486 -1.850029 -0.803304 11 8 0 1.280597 1.257601 -0.413850 12 6 0 0.692765 -0.998149 1.003096 13 1 0 1.136470 -0.519853 1.878150 14 1 0 0.890422 -2.066893 1.056472 15 6 0 0.177790 1.711602 0.712942 16 1 0 0.752273 1.614978 1.639420 17 1 0 0.019474 2.754802 0.424217 18 8 0 3.205528 -0.634889 -0.137791 19 16 0 1.888658 -0.198967 -0.536150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423068 0.000000 3 C 2.442174 1.413497 0.000000 4 C 2.807722 2.451856 1.418975 0.000000 5 C 2.429120 2.822309 2.430855 1.383328 0.000000 6 C 1.381699 2.434359 2.805392 2.422506 1.415119 7 H 1.088417 2.170750 3.424643 3.896127 3.419730 8 H 3.897169 3.433710 2.170901 1.089514 2.150693 9 H 3.405312 3.909994 3.423482 2.153528 1.087866 10 H 2.149949 3.426569 3.895295 3.401202 2.164922 11 O 4.059086 2.871163 2.444160 3.447621 4.456166 12 C 2.503078 1.450197 2.466887 3.761159 4.256501 13 H 3.389465 2.180227 2.811949 4.208228 4.917997 14 H 2.698060 2.172504 3.431402 4.611244 4.861617 15 C 3.750229 2.451566 1.467590 2.524377 3.772632 16 H 4.207092 2.804837 2.203363 3.416142 4.608791 17 H 4.601193 3.421816 2.193307 2.726382 4.086603 18 O 4.899926 3.930481 4.424460 5.662600 6.342283 19 S 3.803321 2.820569 3.164885 4.296821 4.968740 6 7 8 9 10 6 C 0.000000 7 H 2.150015 0.000000 8 H 3.415209 4.985550 0.000000 9 H 2.166254 4.306747 2.491352 0.000000 10 H 1.090029 2.486806 4.304913 2.476096 0.000000 11 O 4.703454 4.739108 3.777775 5.351433 5.713066 12 C 3.755450 2.726163 4.627687 5.342097 4.641873 13 H 4.582755 3.646744 4.933556 5.997127 5.516621 14 H 4.067581 2.465787 5.558798 5.927276 4.770695 15 C 4.250514 4.611613 2.756481 4.663664 5.337778 16 H 4.922377 4.925242 3.680496 5.546437 6.002802 17 H 4.856105 5.542183 2.511634 4.796488 5.922862 18 O 6.008488 5.007490 6.271039 7.349309 6.844696 19 S 4.756385 4.136966 4.916145 5.948253 5.639851 11 12 13 14 15 11 O 0.000000 12 C 2.727946 0.000000 13 H 2.904027 1.091494 0.000000 14 H 3.656000 1.088177 1.768905 0.000000 15 C 1.640720 2.773471 2.693728 3.860425 0.000000 16 H 2.150061 2.690145 2.182224 3.730292 1.094408 17 H 2.129413 3.856562 3.752994 4.940348 1.093935 18 O 2.713500 2.783444 2.891064 2.972644 3.923897 19 S 1.583125 2.106687 2.549038 2.649917 2.852644 16 17 18 19 16 H 0.000000 17 H 1.820141 0.000000 18 O 3.773438 4.685808 0.000000 19 S 3.052027 3.625039 1.443213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226231 0.7116873 0.6016033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0065489055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410744659341E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-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=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-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 0.002305402 0.001320950 0.003641030 2 6 -0.001095574 -0.001007245 -0.008418552 3 6 0.000777040 -0.003496929 -0.008748284 4 6 0.004275195 0.000082957 0.004267840 5 6 -0.000399320 -0.003077217 0.001983381 6 6 -0.002489631 0.002781486 0.000687250 7 1 -0.000035979 0.000051668 0.000073579 8 1 0.000257351 -0.000058449 0.000157604 9 1 0.000153867 0.000224519 0.000082680 10 1 0.000141276 -0.000058378 0.000006940 11 8 -0.033300986 0.024341394 0.032042591 12 6 0.020450880 0.008939938 -0.023201413 13 1 -0.001072948 -0.001005330 0.000603806 14 1 0.000952434 0.000435046 -0.001617680 15 6 0.035671763 -0.011994272 -0.031144180 16 1 -0.001435971 0.000710108 0.000504447 17 1 0.001479282 -0.000599789 -0.001654623 18 8 -0.000307053 0.004605201 0.003644975 19 16 -0.026327027 -0.022195656 0.027088607 ------------------------------------------------------------------- Cartesian Forces: Max 0.035671763 RMS 0.012115585 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= -0.0011052354 Current lowest Hessian eigenvalue = 0.0002118883 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007731 at pt 29 Maximum DWI gradient std dev = 0.002568603 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.69176 # 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 -1.598980 -1.543231 0.162129 2 6 0 -0.649412 -0.595387 0.624942 3 6 0 -0.936819 0.780933 0.491700 4 6 0 -2.150744 1.195874 -0.106065 5 6 0 -3.059211 0.255388 -0.566394 6 6 0 -2.777190 -1.121525 -0.430317 7 1 0 -1.381070 -2.604893 0.261870 8 1 0 -2.355166 2.259750 -0.220788 9 1 0 -3.987739 0.566587 -1.040358 10 1 0 -3.496693 -1.850382 -0.803170 11 8 0 1.268292 1.266880 -0.401807 12 6 0 0.703119 -0.993638 0.991079 13 1 0 1.130502 -0.525726 1.881451 14 1 0 0.896520 -2.064262 1.046198 15 6 0 0.195467 1.705606 0.697269 16 1 0 0.744206 1.619217 1.642364 17 1 0 0.028005 2.751284 0.414592 18 8 0 3.205323 -0.632963 -0.136349 19 16 0 1.883440 -0.203317 -0.530820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419254 0.000000 3 C 2.439018 1.412308 0.000000 4 C 2.806968 2.448875 1.415314 0.000000 5 C 2.428591 2.819615 2.429055 1.386265 0.000000 6 C 1.384561 2.432659 2.802931 2.422378 1.412070 7 H 1.088374 2.169161 3.422572 3.895332 3.418097 8 H 3.896295 3.431715 2.169389 1.089395 2.152346 9 H 3.406388 3.907408 3.420711 2.154869 1.087957 10 H 2.151153 3.423671 3.892744 3.402530 2.163728 11 O 4.054134 2.863537 2.428377 3.432537 4.447189 12 C 2.507762 1.456709 2.467362 3.760615 4.259216 13 H 3.382521 2.179853 2.812931 4.204842 4.914853 14 H 2.698253 2.173696 3.429830 4.608906 4.860971 15 C 3.749847 2.452269 1.476262 2.531774 3.780596 16 H 4.205079 2.807453 2.202860 3.408366 4.604848 17 H 4.599313 3.421016 2.195249 2.727147 4.089344 18 O 4.898878 3.929372 4.421639 5.659772 6.341806 19 S 3.795101 2.811555 3.157238 4.291012 4.964018 6 7 8 9 10 6 C 0.000000 7 H 2.151431 0.000000 8 H 3.413946 4.984634 0.000000 9 H 2.165018 4.306833 2.490741 0.000000 10 H 1.089925 2.485851 4.305280 2.477725 0.000000 11 O 4.698001 4.738166 3.761384 5.340789 5.708196 12 C 3.761552 2.733447 4.626690 5.344641 4.646694 13 H 4.579225 3.640600 4.932359 5.993872 5.511155 14 H 4.070011 2.468778 5.556599 5.927147 4.771396 15 C 4.254504 4.610362 2.766882 4.670752 5.341199 16 H 4.920152 4.926020 3.672564 5.540427 6.000331 17 H 4.856093 5.540528 2.514919 4.797497 5.922987 18 O 6.009623 5.008202 6.268490 7.348217 6.844252 19 S 4.751281 4.129522 4.912087 5.943326 5.633190 11 12 13 14 15 11 O 0.000000 12 C 2.714682 0.000000 13 H 2.906147 1.092867 0.000000 14 H 3.651225 1.089348 1.766207 0.000000 15 C 1.597311 2.762236 2.693588 3.850341 0.000000 16 H 2.139495 2.693115 2.192525 3.734519 1.096258 17 H 2.099589 3.848709 3.755792 4.933836 1.096081 18 O 2.726163 2.768069 2.896188 2.962703 3.901674 19 S 1.598915 2.081812 2.547531 2.631371 2.828681 16 17 18 19 16 H 0.000000 17 H 1.817126 0.000000 18 O 3.780639 4.674614 0.000000 19 S 3.056502 3.614707 1.444846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1325050 0.7137469 0.6023687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2780358612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471977883149E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002016706 0.000944159 0.003366939 2 6 0.000220430 -0.001406224 -0.008665881 3 6 0.001860188 -0.002716410 -0.008953539 4 6 0.003924470 0.000149699 0.004042750 5 6 -0.000297964 -0.002557445 0.002254951 6 6 -0.002278568 0.002374397 0.001019581 7 1 -0.000068621 0.000023132 0.000099924 8 1 0.000235606 -0.000042786 0.000187759 9 1 0.000148336 0.000222833 0.000112646 10 1 0.000116432 -0.000053279 0.000039292 11 8 -0.029092968 0.022854518 0.029074721 12 6 0.019173123 0.008406692 -0.022764083 13 1 -0.000894449 -0.000939809 0.000338726 14 1 0.001012509 0.000413234 -0.001689937 15 6 0.031671978 -0.010878743 -0.028332931 16 1 -0.001267543 0.000661539 0.000243878 17 1 0.001248387 -0.000494799 -0.001434615 18 8 -0.000769249 0.005271452 0.003720265 19 16 -0.026958804 -0.022232161 0.027339553 ------------------------------------------------------------------- Cartesian Forces: Max 0.031671978 RMS 0.011361127 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 = 0.000007636 at pt 29 Maximum DWI gradient std dev = 0.002593441 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 2.96093 # 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 -1.597894 -1.542797 0.163966 2 6 0 -0.648944 -0.596246 0.619880 3 6 0 -0.935485 0.779520 0.486523 4 6 0 -2.148590 1.195973 -0.103831 5 6 0 -3.059347 0.254073 -0.565017 6 6 0 -2.778424 -1.120277 -0.429624 7 1 0 -1.381645 -2.604850 0.262672 8 1 0 -2.353659 2.259524 -0.219378 9 1 0 -3.986785 0.568088 -1.039452 10 1 0 -3.496022 -1.850715 -0.802750 11 8 0 1.256918 1.276267 -0.390142 12 6 0 0.713697 -0.989048 0.978190 13 1 0 1.125220 -0.531732 1.883281 14 1 0 0.903543 -2.061572 1.034508 15 6 0 0.212202 1.699874 0.682044 16 1 0 0.736529 1.623488 1.643940 17 1 0 0.035633 2.748218 0.405643 18 8 0 3.204880 -0.630535 -0.134726 19 16 0 1.877589 -0.208086 -0.524946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415741 0.000000 3 C 2.436388 1.411603 0.000000 4 C 2.806393 2.446374 1.411940 0.000000 5 C 2.428169 2.817280 2.427472 1.389009 0.000000 6 C 1.387271 2.431203 2.800888 2.422364 1.409286 7 H 1.088330 2.167703 3.420983 3.894713 3.416606 8 H 3.895610 3.430136 2.167931 1.089286 2.153902 9 H 3.407469 3.905155 3.418148 2.156058 1.088042 10 H 2.152264 3.421026 3.890592 3.403876 2.162715 11 O 4.050199 2.856355 2.412868 3.418465 4.439099 12 C 2.512579 1.462693 2.467665 3.760023 4.261771 13 H 3.375448 2.178992 2.813685 4.201358 4.911441 14 H 2.698918 2.174698 3.428428 4.606835 4.860575 15 C 3.749636 2.453081 1.484071 2.538672 3.787946 16 H 4.203001 2.809885 2.201710 3.400204 4.600376 17 H 4.597785 3.420524 2.196675 2.727610 4.091679 18 O 4.897763 3.927158 4.417786 5.656565 6.340996 19 S 3.786164 2.800833 3.148304 4.284721 4.958683 6 7 8 9 10 6 C 0.000000 7 H 2.152724 0.000000 8 H 3.412870 4.983906 0.000000 9 H 2.163932 4.306949 2.490096 0.000000 10 H 1.089821 2.484841 4.305738 2.479411 0.000000 11 O 4.693502 4.738275 3.745961 5.330998 5.704270 12 C 3.767501 2.741029 4.625588 5.346969 4.651446 13 H 4.575407 3.634359 4.931012 5.990373 5.505484 14 H 4.072664 2.472441 5.554590 5.927202 4.772436 15 C 4.258274 4.609433 2.776583 4.677177 5.344363 16 H 4.917602 4.926805 3.664118 5.533910 5.997572 17 H 4.856113 5.539355 2.517576 4.798032 5.923089 18 O 6.010552 5.009198 6.265538 7.346787 6.843770 19 S 4.745486 4.121581 4.907742 5.937848 5.625931 11 12 13 14 15 11 O 0.000000 12 C 2.701680 0.000000 13 H 2.907689 1.094385 0.000000 14 H 3.646324 1.090652 1.763511 0.000000 15 C 1.555782 2.751272 2.693814 3.840659 0.000000 16 H 2.128111 2.696125 2.203029 3.738846 1.098179 17 H 2.071581 3.841189 3.758814 4.927760 1.098453 18 O 2.737826 2.751928 2.899500 2.951462 3.879954 19 S 1.614530 2.055229 2.543691 2.610762 2.805468 16 17 18 19 16 H 0.000000 17 H 1.813740 0.000000 18 O 3.786427 4.663914 0.000000 19 S 3.059534 3.605347 1.446526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1425763 0.7159359 0.6031582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627118129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527165723055E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-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=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001701499 0.000537583 0.002959739 2 6 0.001504479 -0.001606268 -0.008814506 3 6 0.002800659 -0.002091557 -0.008920709 4 6 0.003486078 0.000181790 0.003656863 5 6 -0.000174016 -0.001943040 0.002509349 6 6 -0.001971659 0.001906384 0.001393333 7 1 -0.000097544 -0.000004995 0.000134190 8 1 0.000205467 -0.000027122 0.000224454 9 1 0.000132455 0.000211899 0.000153668 10 1 0.000080395 -0.000041947 0.000085287 11 8 -0.022834699 0.020178712 0.024231877 12 6 0.017322069 0.007495183 -0.021648692 13 1 -0.000686894 -0.000858992 0.000079259 14 1 0.001024467 0.000364725 -0.001697413 15 6 0.025761288 -0.008783130 -0.023677489 16 1 -0.001056526 0.000582300 0.000043253 17 1 0.000949270 -0.000352234 -0.001159137 18 8 -0.001296043 0.005936580 0.003760511 19 16 -0.026850748 -0.021685873 0.026686162 ------------------------------------------------------------------- Cartesian Forces: Max 0.026850748 RMS 0.010119708 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002954683 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.23002 # 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 -1.596829 -1.542563 0.165808 2 6 0 -0.647554 -0.597335 0.613844 3 6 0 -0.933347 0.778232 0.480536 4 6 0 -2.146380 1.196098 -0.101516 5 6 0 -3.059420 0.252960 -0.563230 6 6 0 -2.779643 -1.119136 -0.428539 7 1 0 -1.382527 -2.605017 0.263922 8 1 0 -2.352160 2.259379 -0.217394 9 1 0 -3.985840 0.569726 -1.038002 10 1 0 -3.495570 -1.850989 -0.801811 11 8 0 1.247150 1.285706 -0.379274 12 6 0 0.724714 -0.984395 0.964005 13 1 0 1.120726 -0.538129 1.883462 14 1 0 0.911666 -2.058901 1.020971 15 6 0 0.227374 1.694847 0.667814 16 1 0 0.729224 1.627807 1.644423 17 1 0 0.041997 2.745858 0.397514 18 8 0 3.204083 -0.627340 -0.132792 19 16 0 1.870827 -0.213496 -0.518326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412556 0.000000 3 C 2.434204 1.411253 0.000000 4 C 2.806017 2.444305 1.408846 0.000000 5 C 2.427874 2.815245 2.426014 1.391520 0.000000 6 C 1.389816 2.429947 2.799148 2.422451 1.406792 7 H 1.088283 2.166430 3.419804 3.894290 3.415287 8 H 3.895142 3.428915 2.166549 1.089192 2.155350 9 H 3.408563 3.903177 3.415721 2.157072 1.088120 10 H 2.153284 3.418615 3.888728 3.405211 2.161886 11 O 4.047769 2.849917 2.398201 3.406057 4.432487 12 C 2.517585 1.468178 2.467744 3.759397 4.264172 13 H 3.368134 2.177670 2.814289 4.197816 4.907722 14 H 2.700084 2.175567 3.427166 4.605067 4.860444 15 C 3.749740 2.454080 1.490815 2.544667 3.794406 16 H 4.200961 2.812271 2.200126 3.391722 4.595406 17 H 4.596737 3.420412 2.197667 2.727597 4.093453 18 O 4.896484 3.923452 4.412497 5.652731 6.339690 19 S 3.776122 2.787720 3.137618 4.277691 4.952468 6 7 8 9 10 6 C 0.000000 7 H 2.153898 0.000000 8 H 3.411991 4.983393 0.000000 9 H 2.163010 4.307115 2.489425 0.000000 10 H 1.089722 2.483807 4.306281 2.481131 0.000000 11 O 4.690495 4.739898 3.732195 5.322663 5.701823 12 C 3.773308 2.749000 4.624384 5.349079 4.656167 13 H 4.571191 3.627838 4.929562 5.986594 5.499498 14 H 4.075536 2.476830 5.552805 5.927446 4.773834 15 C 4.261764 4.609093 2.785010 4.682614 5.347248 16 H 4.914775 4.927685 3.655157 5.526914 5.994579 17 H 4.856150 5.538861 2.519278 4.797888 5.923155 18 O 6.011182 5.010548 6.261960 7.344888 6.843264 19 S 4.738683 4.112858 4.902988 5.931615 5.617826 11 12 13 14 15 11 O 0.000000 12 C 2.688995 0.000000 13 H 2.909008 1.096074 0.000000 14 H 3.641377 1.092136 1.760779 0.000000 15 C 1.517805 2.741061 2.694821 3.831919 0.000000 16 H 2.116750 2.699368 2.213977 3.743501 1.100052 17 H 2.046420 3.834292 3.762481 4.922472 1.100931 18 O 2.747742 2.734542 2.900624 2.938659 3.859316 19 S 1.629698 2.026121 2.537050 2.587459 2.783818 16 17 18 19 16 H 0.000000 17 H 1.810276 0.000000 18 O 3.790661 4.653866 0.000000 19 S 3.061232 3.597382 1.448266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528430 0.7183013 0.6039819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8580685476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574008520331E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=9.47D-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=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001404192 0.000138110 0.002430135 2 6 0.002632532 -0.001618501 -0.008865276 3 6 0.003474203 -0.001641103 -0.008617453 4 6 0.002977337 0.000173663 0.003122475 5 6 -0.000046953 -0.001299916 0.002726517 6 6 -0.001594683 0.001420334 0.001794360 7 1 -0.000118318 -0.000029942 0.000173747 8 1 0.000167320 -0.000012810 0.000265873 9 1 0.000104187 0.000190380 0.000205976 10 1 0.000033319 -0.000024971 0.000147633 11 8 -0.015023041 0.016580710 0.017938326 12 6 0.014923399 0.006178726 -0.019767327 13 1 -0.000473565 -0.000775511 -0.000144923 14 1 0.000972187 0.000284209 -0.001625288 15 6 0.018469198 -0.005853962 -0.017575763 16 1 -0.000829510 0.000484560 -0.000069224 17 1 0.000609081 -0.000187034 -0.000848037 18 8 -0.001834363 0.006564645 0.003797797 19 16 -0.025846520 -0.020571587 0.024910452 ------------------------------------------------------------------- Cartesian Forces: Max 0.025846520 RMS 0.008541332 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 = 0.000006470 at pt 29 Maximum DWI gradient std dev = 0.003682740 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 3.49890 # 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 -1.595728 -1.542596 0.167609 2 6 0 -0.644962 -0.598643 0.606302 3 6 0 -0.930235 0.776951 0.473433 4 6 0 -2.144078 1.196230 -0.099135 5 6 0 -3.059413 0.252101 -0.560833 6 6 0 -2.780830 -1.118116 -0.426835 7 1 0 -1.383778 -2.605454 0.265891 8 1 0 -2.350710 2.259329 -0.214489 9 1 0 -3.985021 0.571497 -1.035596 10 1 0 -3.495537 -1.851137 -0.799901 11 8 0 1.240150 1.295050 -0.369908 12 6 0 0.736230 -0.979879 0.948215 13 1 0 1.117178 -0.545316 1.881764 14 1 0 0.920891 -2.056518 1.005220 15 6 0 0.239923 1.691252 0.655512 16 1 0 0.722271 1.632211 1.644217 17 1 0 0.046491 2.744602 0.390544 18 8 0 3.202759 -0.622961 -0.130336 19 16 0 1.862850 -0.219816 -0.510822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409771 0.000000 3 C 2.432429 1.411133 0.000000 4 C 2.805889 2.442655 1.406074 0.000000 5 C 2.427743 2.813458 2.424577 1.393694 0.000000 6 C 1.392126 2.428818 2.797582 2.422610 1.404656 7 H 1.088232 2.165414 3.418982 3.894111 3.414212 8 H 3.894949 3.428014 2.165278 1.089120 2.156659 9 H 3.409665 3.901417 3.413370 2.157851 1.088193 10 H 2.154193 3.416420 3.887030 3.406459 2.161242 11 O 4.047637 2.844768 2.385419 3.396481 4.428367 12 C 2.522702 1.473070 2.467585 3.758799 4.266369 13 H 3.360469 2.175956 2.814905 4.194370 4.903679 14 H 2.701681 2.176334 3.426079 4.603695 4.860562 15 C 3.750392 2.455415 1.496118 2.549117 3.799509 16 H 4.199153 2.814836 2.198404 3.383092 4.589998 17 H 4.596374 3.420811 2.198298 2.726872 4.094425 18 O 4.894893 3.917676 4.405217 5.647929 6.337654 19 S 3.764541 2.771388 3.124680 4.269677 4.945086 6 7 8 9 10 6 C 0.000000 7 H 2.154947 0.000000 8 H 3.411338 4.983155 0.000000 9 H 2.162281 4.307360 2.488767 0.000000 10 H 1.089635 2.482827 4.306886 2.482802 0.000000 11 O 4.689871 4.743750 3.721326 5.316868 5.701765 12 C 3.778834 2.757262 4.623154 5.350933 4.660778 13 H 4.566420 3.620772 4.928140 5.982533 5.493053 14 H 4.078495 2.481822 5.551360 5.927847 4.775508 15 C 4.264853 4.609761 2.791235 4.686560 5.349805 16 H 4.911748 4.928796 3.645720 5.519520 5.991438 17 H 4.856176 5.539342 2.519549 4.796806 5.923170 18 O 6.011359 5.012345 6.257452 7.342371 6.842800 19 S 4.730513 4.103065 4.897761 5.924454 5.608661 11 12 13 14 15 11 O 0.000000 12 C 2.677067 0.000000 13 H 2.910687 1.097943 0.000000 14 H 3.636745 1.093847 1.758007 0.000000 15 C 1.486243 2.732570 2.697316 3.825154 0.000000 16 H 2.106792 2.703262 2.225760 3.748932 1.101673 17 H 2.025910 3.828642 3.767450 4.918655 1.103254 18 O 2.754632 2.715590 2.899004 2.924294 3.840774 19 S 1.643908 1.993930 2.527142 2.561082 2.765215 16 17 18 19 16 H 0.000000 17 H 1.807149 0.000000 18 O 3.793107 4.644764 0.000000 19 S 3.061882 3.591574 1.450053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630996 0.7208790 0.6048379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1541886283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611467009597E-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=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-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 0.001170225 -0.000210797 0.001788511 2 6 0.003443962 -0.001474058 -0.008769891 3 6 0.003789927 -0.001325362 -0.008009062 4 6 0.002420908 0.000128854 0.002464714 5 6 0.000049429 -0.000713842 0.002875784 6 6 -0.001191352 0.000962075 0.002193185 7 1 -0.000125582 -0.000048490 0.000211073 8 1 0.000122086 -0.000001501 0.000305412 9 1 0.000061384 0.000156906 0.000267959 10 1 -0.000023636 -0.000004899 0.000228117 11 8 -0.006871135 0.012624930 0.011319045 12 6 0.011983888 0.004425311 -0.016985659 13 1 -0.000284487 -0.000701083 -0.000298672 14 1 0.000839036 0.000166970 -0.001457945 15 6 0.011001532 -0.002613824 -0.011104502 16 1 -0.000615218 0.000384917 -0.000092444 17 1 0.000280741 -0.000030233 -0.000541215 18 8 -0.002303897 0.007097866 0.003861775 19 16 -0.023747811 -0.018823737 0.021743815 ------------------------------------------------------------------- Cartesian Forces: Max 0.023747811 RMS 0.006892350 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 = 0.000004940 at pt 33 Maximum DWI gradient std dev = 0.004423019 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 = 0.26843 NET REACTION COORDINATE UP TO THIS POINT = 3.76732 # 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 -1.594513 -1.542978 0.169182 2 6 0 -0.640961 -0.600121 0.596764 3 6 0 -0.926054 0.775612 0.465057 4 6 0 -2.141713 1.196343 -0.096815 5 6 0 -3.059339 0.251552 -0.557612 6 6 0 -2.781950 -1.117263 -0.424211 7 1 0 -1.385377 -2.606212 0.268835 8 1 0 -2.349453 2.259383 -0.210293 9 1 0 -3.984611 0.573278 -1.031620 10 1 0 -3.496284 -1.851073 -0.796257 11 8 0 1.237350 1.304016 -0.362803 12 6 0 0.747680 -0.976178 0.931305 13 1 0 1.114677 -0.553770 1.878231 14 1 0 0.930515 -2.055114 0.987637 15 6 0 0.248657 1.689934 0.646194 16 1 0 0.715697 1.636727 1.643810 17 1 0 0.048477 2.744861 0.385151 18 8 0 3.200726 -0.616904 -0.127078 19 16 0 1.853611 -0.227146 -0.502711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407504 0.000000 3 C 2.431098 1.411122 0.000000 4 C 2.806076 2.441432 1.403760 0.000000 5 C 2.427814 2.811847 2.423097 1.395350 0.000000 6 C 1.394042 2.427686 2.796091 2.422780 1.402995 7 H 1.088179 2.164739 3.418510 3.894248 3.413499 8 H 3.895110 3.427396 2.164195 1.089076 2.157766 9 H 3.410724 3.899807 3.411122 2.158320 1.088265 10 H 2.154931 3.414420 3.885418 3.407467 2.160765 11 O 4.050658 2.841577 2.375895 3.391225 4.427998 12 C 2.527442 1.477045 2.467294 3.758386 4.268207 13 H 3.352476 2.174068 2.815830 4.191393 4.899417 14 H 2.703316 2.176999 3.425339 4.602889 4.860806 15 C 3.751871 2.457278 1.499580 2.551384 3.802753 16 H 4.197871 2.817856 2.196889 3.374685 4.584306 17 H 4.596914 3.421842 2.198644 2.725276 4.094376 18 O 4.892822 3.909321 4.395456 5.641847 6.334666 19 S 3.751322 2.751517 3.109443 4.260714 4.936521 6 7 8 9 10 6 C 0.000000 7 H 2.155851 0.000000 8 H 3.410946 4.983274 0.000000 9 H 2.161775 4.307709 2.488226 0.000000 10 H 1.089573 2.482052 4.307485 2.484218 0.000000 11 O 4.692668 4.750532 3.714989 5.315089 5.705240 12 C 3.783598 2.765106 4.622157 5.352426 4.664884 13 H 4.560972 3.612886 4.927064 5.978312 5.486060 14 H 4.081087 2.486713 5.550505 5.928263 4.777076 15 C 4.267399 4.611869 2.794283 4.688554 5.352007 16 H 4.908635 4.930274 3.636006 5.511963 5.988277 17 H 4.856170 5.541069 2.517998 4.794665 5.923147 18 O 6.010912 5.014623 6.251755 7.339197 6.842582 19 S 4.720900 4.092222 4.892247 5.916525 5.598633 11 12 13 14 15 11 O 0.000000 12 C 2.667167 0.000000 13 H 2.913529 1.099902 0.000000 14 H 3.633400 1.095767 1.755308 0.000000 15 C 1.464418 2.727355 2.702242 3.821897 0.000000 16 H 2.099837 2.708498 2.238842 3.755849 1.102812 17 H 2.012184 3.825350 3.774524 4.917391 1.105028 18 O 2.756873 2.695679 2.894278 2.909450 3.825463 19 S 1.656445 1.959728 2.514277 2.532728 2.751555 16 17 18 19 16 H 0.000000 17 H 1.804817 0.000000 18 O 3.793451 4.636865 0.000000 19 S 3.062095 3.588820 1.451803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1726950 0.7236314 0.6056916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4289149497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640353270960E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=8.40D-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=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-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 0.001028988 -0.000458145 0.001073524 2 6 0.003734643 -0.001229771 -0.008410412 3 6 0.003733222 -0.001060266 -0.007133561 4 6 0.001881515 0.000067587 0.001760174 5 6 0.000067935 -0.000292393 0.002926434 6 6 -0.000847646 0.000582078 0.002525295 7 1 -0.000114557 -0.000057175 0.000229878 8 1 0.000074837 0.000004409 0.000327847 9 1 0.000005843 0.000113458 0.000332884 10 1 -0.000085096 0.000012480 0.000320763 11 8 -0.000336891 0.009169769 0.006188728 12 6 0.008651902 0.002312271 -0.013327230 13 1 -0.000157378 -0.000643268 -0.000344899 14 1 0.000624350 0.000020440 -0.001196783 15 6 0.005230162 -0.000004533 -0.006009730 16 1 -0.000443167 0.000303700 -0.000064304 17 1 0.000042799 0.000076742 -0.000305867 18 8 -0.002594207 0.007456143 0.003957450 19 16 -0.020497256 -0.016373525 0.017149809 ------------------------------------------------------------------- Cartesian Forces: Max 0.020497256 RMS 0.005436403 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 = 0.000003008 at pt 33 Maximum DWI gradient std dev = 0.004166988 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 = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 4.03534 # 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 -1.593103 -1.543746 0.170186 2 6 0 -0.635790 -0.601665 0.585212 3 6 0 -0.920918 0.774266 0.455551 4 6 0 -2.139352 1.196410 -0.094782 5 6 0 -3.059298 0.251283 -0.553435 6 6 0 -2.783025 -1.116628 -0.420437 7 1 0 -1.387112 -2.607274 0.272658 8 1 0 -2.348575 2.259513 -0.204769 9 1 0 -3.985062 0.574821 -1.025410 10 1 0 -3.498273 -1.850769 -0.789989 11 8 0 1.239278 1.312450 -0.357786 12 6 0 0.757714 -0.974478 0.914999 13 1 0 1.112813 -0.563931 1.873727 14 1 0 0.938835 -2.055765 0.969849 15 6 0 0.253650 1.691048 0.639786 16 1 0 0.709456 1.641449 1.643478 17 1 0 0.048142 2.746602 0.381105 18 8 0 3.197928 -0.608792 -0.122753 19 16 0 1.843619 -0.235163 -0.494927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405778 0.000000 3 C 2.430318 1.411133 0.000000 4 C 2.806608 2.440526 1.402017 0.000000 5 C 2.428061 2.810237 2.421618 1.396399 0.000000 6 C 1.395413 2.426342 2.794687 2.422915 1.401855 7 H 1.088130 2.164404 3.418421 3.894726 3.413207 8 H 3.895652 3.426958 2.163373 1.089063 2.158630 9 H 3.411633 3.898185 3.409105 2.158492 1.088336 10 H 2.155428 3.412514 3.883933 3.408120 2.160388 11 O 4.056968 2.840591 2.370149 3.390837 4.431942 12 C 2.530840 1.479730 2.467185 3.758377 4.269469 13 H 3.344260 2.172396 2.817456 4.189320 4.895120 14 H 2.704133 2.177567 3.425239 4.602751 4.860857 15 C 3.754319 2.459800 1.501347 2.551610 3.804251 16 H 4.197360 2.821555 2.195745 3.366796 4.578482 17 H 4.598397 3.423494 2.198802 2.722993 4.093430 18 O 4.890188 3.898546 4.383170 5.634367 6.330726 19 S 3.737087 2.729192 3.092737 4.251302 4.927336 6 7 8 9 10 6 C 0.000000 7 H 2.156613 0.000000 8 H 3.410805 4.983770 0.000000 9 H 2.161455 4.308138 2.487916 0.000000 10 H 1.089546 2.481636 4.307981 2.485131 0.000000 11 O 4.699284 4.760213 3.713897 5.318227 5.712893 12 C 3.786875 2.771084 4.621861 5.353451 4.667793 13 H 4.554801 3.603928 4.926782 5.974117 5.478453 14 H 4.082538 2.490034 5.550533 5.928390 4.777759 15 C 4.269487 4.615459 2.794279 4.688872 5.354031 16 H 4.905523 4.932180 3.626234 5.504467 5.985176 17 H 4.856184 5.543980 2.514907 4.791832 5.923204 18 O 6.009851 5.017258 6.244805 7.335603 6.843013 19 S 4.710452 4.080898 4.886930 5.908553 5.588654 11 12 13 14 15 11 O 0.000000 12 C 2.661189 0.000000 13 H 2.918295 1.101727 0.000000 14 H 3.632871 1.097723 1.752949 0.000000 15 C 1.452566 2.726693 2.710296 3.823223 0.000000 16 H 2.096189 2.715895 2.253755 3.765074 1.103457 17 H 2.005381 3.825568 3.784319 4.919622 1.106048 18 O 2.753674 2.676808 2.887152 2.896724 3.813070 19 S 1.667076 1.927088 2.500537 2.505752 2.743331 16 17 18 19 16 H 0.000000 17 H 1.803409 0.000000 18 O 3.791523 4.629653 0.000000 19 S 3.062805 3.589162 1.453364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1807710 0.7264214 0.6064766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6588211707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662599631696E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-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=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938096 -0.000579058 0.000367045 2 6 0.003410024 -0.000968305 -0.007646322 3 6 0.003407331 -0.000786908 -0.006157066 4 6 0.001451974 0.000017806 0.001122304 5 6 -0.000018877 -0.000090158 0.002885376 6 6 -0.000670823 0.000304451 0.002706328 7 1 -0.000086705 -0.000055388 0.000210579 8 1 0.000036840 0.000003354 0.000314663 9 1 -0.000051974 0.000069472 0.000389551 10 1 -0.000140745 0.000021489 0.000404924 11 8 0.003376480 0.006715621 0.003575086 12 6 0.005361468 0.000175755 -0.009283654 13 1 -0.000112647 -0.000598001 -0.000284962 14 1 0.000368402 -0.000122130 -0.000886370 15 6 0.002211172 0.001299535 -0.003295326 16 1 -0.000328295 0.000250651 -0.000040107 17 1 -0.000059038 0.000117327 -0.000192375 18 8 -0.002626885 0.007584120 0.004028344 19 16 -0.016465797 -0.013359635 0.011781980 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465797 RMS 0.004219729 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 = 0.000001740 at pt 33 Maximum DWI gradient std dev = 0.003467569 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 = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.30347 # 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 -1.591504 -1.544867 0.170253 2 6 0 -0.630166 -0.603218 0.572183 3 6 0 -0.915037 0.773029 0.445074 4 6 0 -2.136972 1.196427 -0.093232 5 6 0 -3.059498 0.251147 -0.548183 6 6 0 -2.784293 -1.116239 -0.415429 7 1 0 -1.388646 -2.608568 0.276646 8 1 0 -2.348084 2.259643 -0.198440 9 1 0 -3.986830 0.575961 -1.016357 10 1 0 -3.501945 -1.850306 -0.780450 11 8 0 1.245237 1.320477 -0.353569 12 6 0 0.764998 -0.975853 0.901222 13 1 0 1.110564 -0.576147 1.869644 14 1 0 0.944065 -2.059353 0.953701 15 6 0 0.256567 1.693765 0.634799 16 1 0 0.703288 1.646579 1.643089 17 1 0 0.046744 2.749233 0.377120 18 8 0 3.194481 -0.598337 -0.117158 19 16 0 1.833622 -0.243305 -0.488565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404429 0.000000 3 C 2.430181 1.411157 0.000000 4 C 2.807429 2.439665 1.400773 0.000000 5 C 2.428338 2.808347 2.420255 1.396994 0.000000 6 C 1.396242 2.424630 2.793549 2.423068 1.401108 7 H 1.088085 2.164269 3.418753 3.895483 3.413218 8 H 3.896491 3.426525 2.162812 1.089066 2.159279 9 H 3.412263 3.896295 3.407422 2.158498 1.088409 10 H 2.155670 3.410566 3.882768 3.408519 2.160048 11 O 4.065918 2.841612 2.367344 3.394481 4.439830 12 C 2.532033 1.481083 2.467625 3.758878 4.270020 13 H 3.335794 2.171239 2.820059 4.188244 4.890779 14 H 2.703257 2.178093 3.425982 4.603147 4.860307 15 C 3.757647 2.462996 1.502133 2.550764 3.804850 16 H 4.197696 2.826045 2.194836 3.359244 4.572468 17 H 4.600646 3.425665 2.198868 2.720487 4.092110 18 O 4.887144 3.886276 4.368625 5.625490 6.326109 19 S 3.722848 2.706470 3.075670 4.242020 4.918401 6 7 8 9 10 6 C 0.000000 7 H 2.157277 0.000000 8 H 3.410856 4.984546 0.000000 9 H 2.161192 4.308555 2.487822 0.000000 10 H 1.089550 2.481622 4.308341 2.485465 0.000000 11 O 4.709408 4.771992 3.717265 5.326173 5.724669 12 C 3.788237 2.773812 4.622658 5.353980 4.668992 13 H 4.547875 3.593664 4.927568 5.969906 5.470075 14 H 4.082234 2.490297 5.551522 5.927878 4.776818 15 C 4.271525 4.620072 2.792617 4.688519 5.356284 16 H 4.902436 4.934534 3.616344 5.496915 5.982118 17 H 4.856416 5.547654 2.511209 4.789009 5.923590 18 O 6.008571 5.020075 6.236560 7.332036 6.844670 19 S 4.700266 4.069770 4.882170 5.901476 5.579958 11 12 13 14 15 11 O 0.000000 12 C 2.660500 0.000000 13 H 2.925405 1.103187 0.000000 14 H 3.636332 1.099450 1.751163 0.000000 15 C 1.446957 2.730631 2.721517 3.828870 0.000000 16 H 2.094443 2.726046 2.271060 3.777190 1.103828 17 H 2.002907 3.829730 3.797037 4.925457 1.106542 18 O 2.745412 2.661204 2.879338 2.888888 3.801383 19 S 1.676256 1.900024 2.488925 2.483842 2.738848 16 17 18 19 16 H 0.000000 17 H 1.802657 0.000000 18 O 3.787368 4.621556 0.000000 19 S 3.064843 3.591326 1.454622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1869737 0.7290888 0.6071275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8358275918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679883084942E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-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=2.74D-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 0.000786311 -0.000599256 -0.000239246 2 6 0.002639016 -0.000764702 -0.006456054 3 6 0.002951869 -0.000537935 -0.005236657 4 6 0.001161039 -0.000015495 0.000601531 5 6 -0.000193732 -0.000041919 0.002799304 6 6 -0.000706699 0.000110754 0.002693602 7 1 -0.000052687 -0.000048030 0.000147766 8 1 0.000018663 -0.000002420 0.000259397 9 1 -0.000099080 0.000037408 0.000429401 10 1 -0.000181773 0.000023657 0.000454047 11 8 0.004896254 0.004983177 0.002726957 12 6 0.002650110 -0.001487578 -0.005692813 13 1 -0.000123836 -0.000549079 -0.000180636 14 1 0.000138474 -0.000218823 -0.000598300 15 6 0.001187274 0.001508377 -0.002296537 16 1 -0.000258168 0.000213826 -0.000038608 17 1 -0.000058010 0.000108499 -0.000177945 18 8 -0.002415368 0.007477990 0.003977723 19 16 -0.012339658 -0.010198449 0.006827066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012339658 RMS 0.003224939 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 = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.003491026 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 = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.57165 # 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 -1.589976 -1.546269 0.169137 2 6 0 -0.625027 -0.604823 0.558788 3 6 0 -0.908700 0.771940 0.433838 4 6 0 -2.134512 1.196379 -0.092354 5 6 0 -3.060231 0.251017 -0.541750 6 6 0 -2.786198 -1.116107 -0.409328 7 1 0 -1.389741 -2.610022 0.279525 8 1 0 -2.347666 2.259686 -0.192449 9 1 0 -3.990226 0.576788 -1.004119 10 1 0 -3.507595 -1.849775 -0.767767 11 8 0 1.254326 1.327952 -0.349035 12 6 0 0.768914 -0.980516 0.890955 13 1 0 1.107121 -0.590176 1.866867 14 1 0 0.945376 -2.065884 0.940255 15 6 0 0.259011 1.696947 0.629854 16 1 0 0.697005 1.652076 1.642387 17 1 0 0.045701 2.751927 0.371788 18 8 0 3.190687 -0.585489 -0.110312 19 16 0 1.824377 -0.250970 -0.484282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403309 0.000000 3 C 2.430698 1.411226 0.000000 4 C 2.808383 2.438619 1.399872 0.000000 5 C 2.428424 2.806041 2.419136 1.397363 0.000000 6 C 1.396641 2.422668 2.792964 2.423378 1.400592 7 H 1.088050 2.164163 3.419485 3.896366 3.413294 8 H 3.897452 3.425968 2.162463 1.089071 2.159748 9 H 3.412491 3.894027 3.406113 2.158445 1.088487 10 H 2.155728 3.408644 3.882203 3.408899 2.159756 11 O 4.076726 2.844596 2.366584 3.401091 4.451104 12 C 2.530901 1.481402 2.468693 3.759741 4.269855 13 H 3.327271 2.170627 2.823555 4.187900 4.886293 14 H 2.700489 2.178620 3.427434 4.603733 4.858936 15 C 3.761577 2.466722 1.502534 2.549726 3.805356 16 H 4.198828 2.831175 2.193973 3.351787 4.566207 17 H 4.603368 3.428209 2.198882 2.718177 4.090956 18 O 4.884253 3.873982 4.352434 5.615436 6.321381 19 S 3.709793 2.685663 3.059248 4.233348 4.910671 6 7 8 9 10 6 C 0.000000 7 H 2.157868 0.000000 8 H 3.411060 4.985423 0.000000 9 H 2.160868 4.308831 2.487762 0.000000 10 H 1.089569 2.481955 4.308608 2.485358 0.000000 11 O 4.722594 4.784749 3.723841 5.338418 5.740137 12 C 3.787868 2.772892 4.624472 5.354056 4.668565 13 H 4.540441 3.582423 4.929305 5.965510 5.461088 14 H 4.080209 2.487052 5.553171 5.926591 4.774201 15 C 4.273929 4.625051 2.790631 4.688352 5.359095 16 H 4.899498 4.937346 3.606360 5.489114 5.979169 17 H 4.857107 5.551532 2.507762 4.786759 5.924539 18 O 6.007838 5.023050 6.226967 7.329071 6.848185 19 S 4.691640 4.059444 4.877961 5.896187 5.573730 11 12 13 14 15 11 O 0.000000 12 C 2.664999 0.000000 13 H 2.934468 1.104153 0.000000 14 H 3.643603 1.100725 1.749995 0.000000 15 C 1.443964 2.738061 2.735036 3.837492 0.000000 16 H 2.093185 2.738679 2.290477 3.791821 1.104117 17 H 2.002015 3.837147 3.812024 4.933951 1.106835 18 O 2.732716 2.650201 2.872369 2.887331 3.788414 19 S 1.684115 1.880828 2.481414 2.468980 2.736065 16 17 18 19 16 H 0.000000 17 H 1.802301 0.000000 18 O 3.781150 4.611041 0.000000 19 S 3.068431 3.593596 1.455527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1916276 0.7314322 0.6075733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9610117266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693533119325E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509054 -0.000562835 -0.000662666 2 6 0.001752186 -0.000653201 -0.005054924 3 6 0.002455969 -0.000385938 -0.004414450 4 6 0.000966133 -0.000049465 0.000185345 5 6 -0.000418246 -0.000036148 0.002698391 6 6 -0.000900928 -0.000011278 0.002517955 7 1 -0.000027663 -0.000042251 0.000060547 8 1 0.000022033 -0.000007836 0.000174324 9 1 -0.000128887 0.000023388 0.000448929 10 1 -0.000204498 0.000025519 0.000454652 11 8 0.005298906 0.003590111 0.002497358 12 6 0.000872643 -0.002330248 -0.003240936 13 1 -0.000140465 -0.000481716 -0.000098099 14 1 -0.000013302 -0.000250454 -0.000389381 15 6 0.000968773 0.001187805 -0.001983048 16 1 -0.000212056 0.000177150 -0.000048371 17 1 -0.000017810 0.000074730 -0.000199230 18 8 -0.002028348 0.007149085 0.003755213 19 16 -0.008753492 -0.007416420 0.003298392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008753492 RMS 0.002493605 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003270633 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.83985 # 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 -1.589003 -1.547845 0.166892 2 6 0 -0.621081 -0.606599 0.546237 3 6 0 -0.902328 0.770870 0.422274 4 6 0 -2.131977 1.196222 -0.092322 5 6 0 -3.061791 0.250905 -0.534176 6 6 0 -2.789183 -1.116178 -0.402479 7 1 0 -1.390535 -2.611610 0.280142 8 1 0 -2.346774 2.259596 -0.188159 9 1 0 -3.995307 0.577632 -0.988903 10 1 0 -3.515189 -1.849152 -0.752989 11 8 0 1.265685 1.334408 -0.343871 12 6 0 0.769927 -0.987485 0.883650 13 1 0 1.102574 -0.604970 1.865161 14 1 0 0.943421 -2.074293 0.929298 15 6 0 0.261684 1.699684 0.624405 16 1 0 0.690642 1.657503 1.641226 17 1 0 0.045779 2.753968 0.364569 18 8 0 3.187015 -0.570660 -0.102540 19 16 0 1.816464 -0.257740 -0.481935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402398 0.000000 3 C 2.431704 1.411342 0.000000 4 C 2.809256 2.437360 1.399203 0.000000 5 C 2.428190 2.803510 2.418355 1.397646 0.000000 6 C 1.396766 2.420826 2.793097 2.423904 1.400205 7 H 1.088030 2.164009 3.420485 3.897184 3.413239 8 H 3.898319 3.425263 2.162258 1.089077 2.160051 9 H 3.412305 3.891588 3.405185 2.158358 1.088568 10 H 2.155727 3.407020 3.882370 3.409407 2.159557 11 O 4.088705 2.849507 2.367453 3.409762 4.465115 12 C 2.528298 1.481157 2.470044 3.760604 4.269180 13 H 3.319294 2.170381 2.827453 4.187882 4.881729 14 H 2.696586 2.179112 3.429113 4.604133 4.856956 15 C 3.765741 2.470693 1.502823 2.548879 3.806148 16 H 4.200560 2.836508 2.193061 3.344420 4.559786 17 H 4.606211 3.430906 2.198844 2.716236 4.090239 18 O 4.882400 3.863133 4.335650 5.604788 6.317346 19 S 3.698993 2.668420 3.044250 4.225634 4.904979 6 7 8 9 10 6 C 0.000000 7 H 2.158357 0.000000 8 H 3.411380 4.986216 0.000000 9 H 2.160468 4.308895 2.487540 0.000000 10 H 1.089583 2.482510 4.308832 2.485045 0.000000 11 O 4.738224 4.797495 3.732303 5.354140 5.758401 12 C 3.786549 2.769404 4.626676 5.353831 4.667255 13 H 4.533134 3.571342 4.931518 5.960925 5.452195 14 H 4.077247 2.481423 5.554880 5.924798 4.770741 15 C 4.276840 4.629859 2.788874 4.688682 5.362483 16 H 4.896859 4.940564 3.596535 5.481042 5.976446 17 H 4.858333 5.555137 2.504840 4.785258 5.926055 18 O 6.008535 5.026518 6.216149 7.327344 6.853988 19 S 4.685639 4.050470 4.873996 5.893347 5.570689 11 12 13 14 15 11 O 0.000000 12 C 2.672783 0.000000 13 H 2.944081 1.104689 0.000000 14 H 3.652951 1.101515 1.749308 0.000000 15 C 1.441875 2.747070 2.749182 3.847158 0.000000 16 H 2.091812 2.752485 2.310546 3.807498 1.104404 17 H 2.001302 3.846077 3.827670 4.943357 1.107089 18 O 2.716437 2.643601 2.866691 2.891248 3.773655 19 S 1.690371 1.868847 2.477714 2.460416 2.733649 16 17 18 19 16 H 0.000000 17 H 1.802203 0.000000 18 O 3.773236 4.597685 0.000000 19 S 3.073019 3.594757 1.456115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1956636 0.7332512 0.6077485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0420492532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704649702543E-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=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-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=6.88D-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=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157433 -0.000502340 -0.000868393 2 6 0.001015377 -0.000616218 -0.003786626 3 6 0.001970816 -0.000345534 -0.003684025 4 6 0.000812269 -0.000091186 -0.000133545 5 6 -0.000646918 -0.000005313 0.002574296 6 6 -0.001136991 -0.000056203 0.002267273 7 1 -0.000020889 -0.000040129 -0.000018193 8 1 0.000037701 -0.000009570 0.000084188 9 1 -0.000142503 0.000023784 0.000447941 10 1 -0.000211509 0.000029776 0.000418475 11 8 0.005154968 0.002449844 0.002321298 12 6 -0.000024639 -0.002434901 -0.001970704 13 1 -0.000137778 -0.000400348 -0.000059146 14 1 -0.000081302 -0.000233514 -0.000268797 15 6 0.000908716 0.000745753 -0.001823034 16 1 -0.000178049 0.000137390 -0.000059183 17 1 0.000018075 0.000036595 -0.000212371 18 8 -0.001547409 0.006624125 0.003404975 19 16 -0.005947368 -0.005312011 0.001365569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006624125 RMS 0.001987669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177011 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 = 0.26852 NET REACTION COORDINATE UP TO THIS POINT = 5.10837 # 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 -1.589006 -1.549509 0.163847 2 6 0 -0.618496 -0.608678 0.534979 3 6 0 -0.896286 0.769606 0.410752 4 6 0 -2.129435 1.195915 -0.093190 5 6 0 -3.064390 0.250935 -0.525594 6 6 0 -2.793503 -1.116297 -0.395136 7 1 0 -1.391540 -2.613335 0.278250 8 1 0 -2.344985 2.259388 -0.186382 9 1 0 -4.001954 0.578868 -0.971227 10 1 0 -3.524516 -1.848299 -0.737169 11 8 0 1.278467 1.339566 -0.338230 12 6 0 0.769105 -0.995423 0.877868 13 1 0 1.097457 -0.619507 1.863695 14 1 0 0.939619 -2.083310 0.919718 15 6 0 0.264622 1.701521 0.618415 16 1 0 0.684242 1.662402 1.639574 17 1 0 0.046947 2.754999 0.355740 18 8 0 3.183924 -0.554452 -0.094198 19 16 0 1.810151 -0.263561 -0.480844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401710 0.000000 3 C 2.432924 1.411476 0.000000 4 C 2.809891 2.435998 1.398697 0.000000 5 C 2.427691 2.801097 2.417941 1.397892 0.000000 6 C 1.396763 2.419389 2.793836 2.424558 1.399900 7 H 1.088029 2.163829 3.421568 3.897800 3.413010 8 H 3.898957 3.424460 2.162117 1.089092 2.160207 9 H 3.411847 3.889307 3.404618 2.158245 1.088649 10 H 2.155761 3.405873 3.883136 3.410015 2.159459 11 O 4.101370 2.855979 2.369679 3.419719 4.481141 12 C 2.525376 1.480738 2.471245 3.761177 4.268348 13 H 3.312321 2.170276 2.831199 4.187838 4.877227 14 H 2.692625 2.179516 3.430558 4.604172 4.854865 15 C 3.769849 2.474647 1.503095 2.548240 3.807266 16 H 4.202594 2.841664 2.192066 3.337193 4.553288 17 H 4.608900 3.433550 2.198750 2.714576 4.089927 18 O 4.882375 3.854505 4.319284 5.594244 6.314759 19 S 3.691010 2.655058 3.031036 4.219086 4.901822 6 7 8 9 10 6 C 0.000000 7 H 2.158720 0.000000 8 H 3.411744 4.986820 0.000000 9 H 2.160051 4.308784 2.487102 0.000000 10 H 1.089585 2.483132 4.309032 2.484728 0.000000 11 O 4.755569 4.809824 3.741461 5.372354 5.778432 12 C 3.785145 2.765062 4.628605 5.353555 4.665932 13 H 4.526443 3.561473 4.933686 5.956247 5.443993 14 H 4.074329 2.475219 5.556178 5.923007 4.767495 15 C 4.280129 4.634282 2.787286 4.689454 5.366227 16 H 4.894478 4.944087 3.587021 5.472729 5.973907 17 H 4.859928 5.558261 2.502172 4.784348 5.927913 18 O 6.011311 5.031161 6.204436 7.327376 6.862260 19 S 4.682749 4.043326 4.870024 5.893278 5.570976 11 12 13 14 15 11 O 0.000000 12 C 2.681514 0.000000 13 H 2.952830 1.104981 0.000000 14 H 3.662422 1.101964 1.748921 0.000000 15 C 1.440160 2.755962 2.762518 3.856339 0.000000 16 H 2.090224 2.766122 2.329825 3.822796 1.104707 17 H 2.000422 3.854841 3.842498 4.952189 1.107338 18 O 2.697707 2.640212 2.861978 2.898679 3.757600 19 S 1.695005 1.861585 2.476185 2.455787 2.731040 16 17 18 19 16 H 0.000000 17 H 1.802261 0.000000 18 O 3.764149 4.582089 0.000000 19 S 3.077853 3.594505 1.456490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2001186 0.7344397 0.6076114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0904070667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713927148622E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-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 -0.000176807 -0.000432152 -0.000894817 2 6 0.000506797 -0.000612559 -0.002848241 3 6 0.001527640 -0.000367927 -0.003054369 4 6 0.000663388 -0.000127041 -0.000348635 5 6 -0.000833941 0.000058099 0.002409083 6 6 -0.001324207 -0.000034339 0.002022882 7 1 -0.000029883 -0.000038057 -0.000067403 8 1 0.000052890 -0.000008798 0.000011084 9 1 -0.000143675 0.000030701 0.000429050 10 1 -0.000208873 0.000035229 0.000370036 11 8 0.004677817 0.001582837 0.002081871 12 6 -0.000368616 -0.002162139 -0.001440949 13 1 -0.000123107 -0.000321656 -0.000049828 14 1 -0.000095738 -0.000197145 -0.000207978 15 6 0.000815213 0.000362436 -0.001664260 16 1 -0.000152044 0.000099584 -0.000066729 17 1 0.000036241 0.000005121 -0.000207275 18 8 -0.001043626 0.005949397 0.003011552 19 16 -0.003779472 -0.003821591 0.000514926 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949397 RMS 0.001617136 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 = 0.003644395 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 = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 5.37715 # 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 -1.590216 -1.551192 0.160383 2 6 0 -0.617083 -0.611143 0.524728 3 6 0 -0.890799 0.767986 0.399404 4 6 0 -2.127012 1.195470 -0.094869 5 6 0 -3.068113 0.251256 -0.516172 6 6 0 -2.799237 -1.116270 -0.387325 7 1 0 -1.393355 -2.615183 0.274410 8 1 0 -2.342235 2.259121 -0.187137 9 1 0 -4.009978 0.580744 -0.951648 10 1 0 -3.535437 -1.847062 -0.720692 11 8 0 1.291849 1.343432 -0.332366 12 6 0 0.767346 -1.003489 0.872387 13 1 0 1.092077 -0.633358 1.861818 14 1 0 0.935105 -2.092204 0.910428 15 6 0 0.267594 1.702355 0.612001 16 1 0 0.677733 1.666511 1.637464 17 1 0 0.048784 2.754978 0.345844 18 8 0 3.181782 -0.537435 -0.085468 19 16 0 1.805606 -0.268537 -0.480373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401224 0.000000 3 C 2.434112 1.411602 0.000000 4 C 2.810241 2.434674 1.398311 0.000000 5 C 2.427081 2.799062 2.417847 1.398108 0.000000 6 C 1.396736 2.418426 2.794905 2.425192 1.399651 7 H 1.088042 2.163662 3.422575 3.898167 3.412669 8 H 3.899332 3.423641 2.161986 1.089122 2.160251 9 H 3.411306 3.887418 3.404362 2.158129 1.088721 10 H 2.155856 3.405195 3.884224 3.410618 2.159434 11 O 4.114359 2.863389 2.372883 3.430292 4.498432 12 C 2.522901 1.480353 2.472100 3.761424 4.267695 13 H 3.306357 2.170146 2.834469 4.187574 4.872839 14 H 2.689332 2.179816 3.431582 4.603910 4.853117 15 C 3.773723 2.478415 1.503369 2.547692 3.808596 16 H 4.204637 2.846478 2.190988 3.330083 4.546697 17 H 4.611271 3.436008 2.198596 2.713002 4.089834 18 O 4.884681 3.848266 4.304084 5.584473 6.314168 19 S 3.686106 2.645190 3.019765 4.213954 4.901489 6 7 8 9 10 6 C 0.000000 7 H 2.158967 0.000000 8 H 3.412065 4.987208 0.000000 9 H 2.159679 4.308583 2.486522 0.000000 10 H 1.089578 2.483698 4.309193 2.484506 0.000000 11 O 4.773901 4.821735 3.750486 5.392084 5.799373 12 C 3.784191 2.761116 4.629979 5.353478 4.665132 13 H 4.520417 3.553149 4.935500 5.951521 5.436572 14 H 4.072090 2.469767 5.556945 5.921641 4.765122 15 C 4.283544 4.638303 2.785645 4.690483 5.370053 16 H 4.892132 4.947749 3.577787 5.464158 5.971339 17 H 4.861617 5.560891 2.499383 4.783757 5.929832 18 O 6.016540 5.037700 6.192401 7.329530 6.873111 19 S 4.683149 4.038539 4.866171 5.896134 5.574606 11 12 13 14 15 11 O 0.000000 12 C 2.689716 0.000000 13 H 2.960076 1.105179 0.000000 14 H 3.670886 1.102221 1.748718 0.000000 15 C 1.438663 2.763900 2.774414 3.864364 0.000000 16 H 2.088479 2.778897 2.347640 3.837025 1.105021 17 H 1.999410 3.862597 3.855835 4.959788 1.107580 18 O 2.677773 2.638976 2.857969 2.908036 3.741071 19 S 1.698321 1.856905 2.475495 2.453133 2.728218 16 17 18 19 16 H 0.000000 17 H 1.802393 0.000000 18 O 3.754481 4.565270 0.000000 19 S 3.082489 3.593146 1.456749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2056334 0.7349615 0.6071305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137350327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721741851448E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-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=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-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 -0.000440775 -0.000357846 -0.000812022 2 6 0.000193621 -0.000609077 -0.002234539 3 6 0.001142315 -0.000401425 -0.002536817 4 6 0.000505990 -0.000143371 -0.000461726 5 6 -0.000951660 0.000135110 0.002200883 6 6 -0.001431152 0.000024311 0.001821744 7 1 -0.000046337 -0.000033832 -0.000086017 8 1 0.000059847 -0.000007826 -0.000035085 9 1 -0.000135692 0.000038145 0.000396492 10 1 -0.000200851 0.000040863 0.000326735 11 8 0.003997317 0.000964245 0.001789712 12 6 -0.000447531 -0.001800521 -0.001249408 13 1 -0.000107767 -0.000257275 -0.000052385 14 1 -0.000087333 -0.000159930 -0.000178286 15 6 0.000668857 0.000085696 -0.001484350 16 1 -0.000132369 0.000067400 -0.000069972 17 1 0.000039391 -0.000016433 -0.000188881 18 8 -0.000569299 0.005177035 0.002639732 19 16 -0.002056571 -0.002745267 0.000214189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177035 RMS 0.001325457 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 = 0.004420443 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.64602 # 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 -1.592710 -1.552832 0.156825 2 6 0 -0.616559 -0.614004 0.514932 3 6 0 -0.886005 0.765946 0.388200 4 6 0 -2.124882 1.194947 -0.097169 5 6 0 -3.072938 0.251982 -0.506099 6 6 0 -2.806365 -1.115937 -0.378928 7 1 0 -1.396442 -2.617098 0.269480 8 1 0 -2.338790 2.258867 -0.189889 9 1 0 -4.019150 0.583365 -0.930724 10 1 0 -3.547913 -1.845320 -0.703387 11 8 0 1.305059 1.346133 -0.326552 12 6 0 0.765178 -1.011372 0.866456 13 1 0 1.086458 -0.646618 1.859201 14 1 0 0.930470 -2.100751 0.900608 15 6 0 0.270310 1.702260 0.605308 16 1 0 0.670989 1.669711 1.634951 17 1 0 0.050819 2.754026 0.335401 18 8 0 3.180864 -0.520170 -0.076366 19 16 0 1.803020 -0.272728 -0.480111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400896 0.000000 3 C 2.435097 1.411709 0.000000 4 C 2.810340 2.433518 1.398013 0.000000 5 C 2.426499 2.797540 2.417975 1.398291 0.000000 6 C 1.396735 2.417886 2.796024 2.425694 1.399441 7 H 1.088060 2.163527 3.423394 3.898300 3.412299 8 H 3.899474 3.422899 2.161847 1.089165 2.160220 9 H 3.410823 3.886031 3.404335 2.158031 1.088779 10 H 2.155999 3.404890 3.885360 3.411120 2.159443 11 O 4.127313 2.871036 2.376605 3.440926 4.516223 12 C 2.521188 1.480091 2.472649 3.761497 4.267447 13 H 3.301098 2.169883 2.837216 4.187058 4.868542 14 H 2.686981 2.180015 3.432215 4.603517 4.851954 15 C 3.777248 2.481891 1.503623 2.547113 3.809965 16 H 4.206421 2.850891 2.189843 3.323031 4.539939 17 H 4.613253 3.438204 2.198383 2.711369 4.089769 18 O 4.889557 3.844328 4.290610 5.576109 6.315926 19 S 3.684471 2.638360 3.010591 4.210597 4.904178 6 7 8 9 10 6 C 0.000000 7 H 2.159120 0.000000 8 H 3.412281 4.987392 0.000000 9 H 2.159387 4.308370 2.485912 0.000000 10 H 1.089572 2.484138 4.309293 2.484402 0.000000 11 O 4.792529 4.833277 3.758909 5.412398 5.820542 12 C 3.783891 2.758140 4.630868 5.353769 4.665043 13 H 4.514815 3.546096 4.936895 5.946745 5.429654 14 H 4.070750 2.465655 5.557294 5.920895 4.763818 15 C 4.286826 4.641949 2.783801 4.691565 5.373716 16 H 4.889533 4.951315 3.568741 5.455295 5.968450 17 H 4.863165 5.563082 2.496266 4.783252 5.931604 18 O 6.024399 5.046627 6.180817 7.334025 6.886625 19 S 4.686967 4.036646 4.862899 5.902001 5.581700 11 12 13 14 15 11 O 0.000000 12 C 2.696770 0.000000 13 H 2.965866 1.105355 0.000000 14 H 3.677941 1.102377 1.748639 0.000000 15 C 1.437323 2.770720 2.784883 3.871163 0.000000 16 H 2.086682 2.790638 2.363955 3.850062 1.105336 17 H 1.998365 3.869179 3.867673 4.966096 1.107808 18 O 2.657879 2.639267 2.854635 2.918387 3.724942 19 S 1.700663 1.853632 2.475002 2.451407 2.725419 16 17 18 19 16 H 0.000000 17 H 1.802548 0.000000 18 O 3.744817 4.548306 0.000000 19 S 3.086754 3.591171 1.456946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124379 0.7348082 0.6062778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1146004005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728336000266E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-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=4.84D-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=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621078 -0.000283130 -0.000680329 2 6 0.000016712 -0.000589382 -0.001852230 3 6 0.000818867 -0.000418128 -0.002121670 4 6 0.000343911 -0.000139680 -0.000489098 5 6 -0.000998763 0.000204981 0.001965167 6 6 -0.001461119 0.000089595 0.001665029 7 1 -0.000062636 -0.000028029 -0.000083618 8 1 0.000057439 -0.000007398 -0.000055914 9 1 -0.000121927 0.000043270 0.000355302 10 1 -0.000188867 0.000046042 0.000293759 11 8 0.003232933 0.000540235 0.001466524 12 6 -0.000420992 -0.001475478 -0.001190764 13 1 -0.000095510 -0.000210449 -0.000057994 14 1 -0.000073011 -0.000128645 -0.000164842 15 6 0.000495365 -0.000091617 -0.001294134 16 1 -0.000116885 0.000041553 -0.000069565 17 1 0.000034033 -0.000028716 -0.000163995 18 8 -0.000160548 0.004359148 0.002327479 19 16 -0.000677922 -0.001924177 0.000150893 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359148 RMS 0.001091538 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 = 0.005357734 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.91489 # 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 -1.596444 -1.554369 0.153417 2 6 0 -0.616670 -0.617198 0.505106 3 6 0 -0.882004 0.763515 0.377095 4 6 0 -2.123240 1.194420 -0.099837 5 6 0 -3.078768 0.253161 -0.495576 6 6 0 -2.814783 -1.115208 -0.369811 7 1 0 -1.401020 -2.619000 0.264245 8 1 0 -2.335081 2.258687 -0.193864 9 1 0 -4.029205 0.586707 -0.909029 10 1 0 -3.561871 -1.843027 -0.684925 11 8 0 1.317409 1.347820 -0.321106 12 6 0 0.762884 -1.019027 0.859617 13 1 0 1.080553 -0.659657 1.855684 14 1 0 0.925956 -2.108969 0.889566 15 6 0 0.272515 1.701373 0.598475 16 1 0 0.663952 1.671937 1.632083 17 1 0 0.052681 2.752329 0.324861 18 8 0 3.181337 -0.503275 -0.066779 19 16 0 1.802587 -0.276108 -0.479829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400689 0.000000 3 C 2.435784 1.411793 0.000000 4 C 2.810247 2.432626 1.397788 0.000000 5 C 2.426034 2.796572 2.418220 1.398431 0.000000 6 C 1.396774 2.417683 2.796982 2.426005 1.399264 7 H 1.088077 2.163430 3.423963 3.898246 3.411960 8 H 3.899433 3.422310 2.161704 1.089211 2.160146 9 H 3.410472 3.885172 3.404446 2.157964 1.088819 10 H 2.156164 3.404855 3.886340 3.411462 2.159456 11 O 4.139857 2.878296 2.380403 3.451168 4.533773 12 C 2.520266 1.479971 2.473043 3.761597 4.267705 13 H 3.296140 2.169431 2.839591 4.186401 4.864320 14 H 2.685517 2.180112 3.432567 4.603140 4.851401 15 C 3.780336 2.484983 1.503829 2.546426 3.811216 16 H 4.207718 2.854857 2.188654 3.316024 4.532970 17 H 4.614829 3.440092 2.198123 2.709628 4.089613 18 O 4.896987 3.842511 4.279313 5.569722 6.320204 19 S 3.686240 2.634245 3.003692 4.209390 4.909990 6 7 8 9 10 6 C 0.000000 7 H 2.159199 0.000000 8 H 3.412366 4.987400 0.000000 9 H 2.159188 4.308187 2.485365 0.000000 10 H 1.089568 2.484418 4.309317 2.484397 0.000000 11 O 4.810810 4.844394 3.766504 5.432424 5.841340 12 C 3.784236 2.756241 4.631481 5.354494 4.665629 13 H 4.509323 3.539761 4.938009 5.941943 5.422837 14 H 4.070224 2.462920 5.557391 5.920746 4.763438 15 C 4.289769 4.645218 2.781718 4.692532 5.377026 16 H 4.886446 4.954516 3.559853 5.446164 5.964988 17 H 4.864439 5.564898 2.492823 4.782699 5.933123 18 O 6.034878 5.058050 6.170531 7.340938 6.902746 19 S 4.694283 4.038055 4.860787 5.910877 5.592379 11 12 13 14 15 11 O 0.000000 12 C 2.702512 0.000000 13 H 2.970604 1.105536 0.000000 14 H 3.683525 1.102481 1.748654 0.000000 15 C 1.436117 2.776550 2.794273 3.876910 0.000000 16 H 2.084947 2.801388 2.379051 3.862024 1.105637 17 H 1.997362 3.874722 3.878348 4.971289 1.108016 18 O 2.639217 2.640667 2.851949 2.929094 3.710024 19 S 1.702273 1.851223 2.474483 2.450124 2.722920 16 17 18 19 16 H 0.000000 17 H 1.802699 0.000000 18 O 3.735626 4.532199 0.000000 19 S 3.090557 3.589029 1.457109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205024 0.7339930 0.6050384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931908631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733913973528E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-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 -0.000723628 -0.000212203 -0.000539978 2 6 -0.000076659 -0.000550235 -0.001606543 3 6 0.000555931 -0.000410179 -0.001784868 4 6 0.000189651 -0.000123966 -0.000455018 5 6 -0.000990758 0.000253985 0.001726223 6 6 -0.001428157 0.000141568 0.001537632 7 1 -0.000074184 -0.000021829 -0.000071016 8 1 0.000048401 -0.000007170 -0.000058823 9 1 -0.000106023 0.000045321 0.000310904 10 1 -0.000173151 0.000050083 0.000268816 11 8 0.002487555 0.000262235 0.001131077 12 6 -0.000360741 -0.001215238 -0.001183398 13 1 -0.000085644 -0.000179336 -0.000064254 14 1 -0.000059373 -0.000103771 -0.000161138 15 6 0.000326552 -0.000193039 -0.001110709 16 1 -0.000103076 0.000021568 -0.000066566 17 1 0.000025535 -0.000033821 -0.000137822 18 8 0.000159146 0.003549275 0.002095065 19 16 0.000388620 -0.001273248 0.000170417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003549275 RMS 0.000910053 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 = 0.006365169 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.18371 # 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 -1.601267 -1.555743 0.150327 2 6 0 -0.617225 -0.620599 0.494981 3 6 0 -0.878865 0.760799 0.366148 4 6 0 -2.122260 1.193951 -0.102585 5 6 0 -3.085438 0.254768 -0.484805 6 6 0 -2.824272 -1.114076 -0.359941 7 1 0 -1.407029 -2.620801 0.259263 8 1 0 -2.331568 2.258615 -0.198281 9 1 0 -4.039850 0.590636 -0.887130 10 1 0 -3.577058 -1.840231 -0.665176 11 8 0 1.328340 1.348668 -0.316399 12 6 0 0.760620 -1.026465 0.851582 13 1 0 1.074401 -0.672900 1.851168 14 1 0 0.921644 -2.116917 0.876706 15 6 0 0.274058 1.699860 0.591631 16 1 0 0.656732 1.673157 1.628880 17 1 0 0.054137 2.750100 0.314613 18 8 0 3.183208 -0.487415 -0.056507 19 16 0 1.804395 -0.278600 -0.479431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400578 0.000000 3 C 2.436147 1.411848 0.000000 4 C 2.810020 2.432037 1.397627 0.000000 5 C 2.425718 2.796127 2.418503 1.398524 0.000000 6 C 1.396848 2.417740 2.797673 2.426117 1.399119 7 H 1.088092 2.163369 3.424267 3.898053 3.411685 8 H 3.899255 3.421908 2.161569 1.089256 2.160050 9 H 3.410271 3.884802 3.404628 2.157928 1.088841 10 H 2.156324 3.405008 3.887060 3.411628 2.159455 11 O 4.151629 2.884713 2.383948 3.460678 4.550430 12 C 2.520001 1.479983 2.473433 3.761871 4.268449 13 H 3.291120 2.168773 2.841835 4.185800 4.860206 14 H 2.684701 2.180092 3.432747 4.602847 4.851320 15 C 3.782928 2.487620 1.503964 2.545627 3.812246 16 H 4.208381 2.858323 2.187452 3.309140 4.525851 17 H 4.616020 3.441638 2.197832 2.707833 4.089338 18 O 4.906659 3.842547 4.270493 5.565708 6.326942 19 S 3.691370 2.632619 2.999206 4.210586 4.918839 6 7 8 9 10 6 C 0.000000 7 H 2.159215 0.000000 8 H 3.412322 4.987266 0.000000 9 H 2.159075 4.308050 2.484933 0.000000 10 H 1.089567 2.484533 4.309266 2.484463 0.000000 11 O 4.828166 4.854927 3.773179 5.451404 5.861198 12 C 3.785091 2.755259 4.632018 5.355619 4.666714 13 H 4.503697 3.533550 4.939094 5.937202 5.415785 14 H 4.070242 2.461271 5.557361 5.921012 4.763641 15 C 4.292246 4.648079 2.779470 4.693284 5.379861 16 H 4.882772 4.957120 3.551227 5.436915 5.960836 17 H 4.865401 5.566386 2.489219 4.782071 5.934367 18 O 6.047693 5.071619 6.162267 7.350150 6.921112 19 S 4.704982 4.042872 4.860318 5.922583 5.606534 11 12 13 14 15 11 O 0.000000 12 C 2.706980 0.000000 13 H 2.974822 1.105730 0.000000 14 H 3.687706 1.102563 1.748741 0.000000 15 C 1.435049 2.781576 2.803029 3.881806 0.000000 16 H 2.083377 2.811217 2.393291 3.873061 1.105910 17 H 1.996442 3.879420 3.888299 4.975577 1.108201 18 O 2.622838 2.642751 2.849683 2.939529 3.696946 19 S 1.703294 1.849422 2.473874 2.449033 2.720921 16 17 18 19 16 H 0.000000 17 H 1.802838 0.000000 18 O 3.727154 4.517778 0.000000 19 S 3.093777 3.587051 1.457256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296197 0.7325681 0.6034278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0499921173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738673896267E-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=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-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=5.68D-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=7.28D-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 -0.000761630 -0.000149649 -0.000414817 2 6 -0.000123299 -0.000496383 -0.001431181 3 6 0.000351271 -0.000381289 -0.001504847 4 6 0.000056710 -0.000104433 -0.000383748 5 6 -0.000947078 0.000277320 0.001507398 6 6 -0.001348574 0.000171822 0.001422773 7 1 -0.000079366 -0.000016046 -0.000056128 8 1 0.000036438 -0.000006723 -0.000051699 9 1 -0.000091052 0.000044622 0.000268372 10 1 -0.000154474 0.000052359 0.000247641 11 8 0.001835245 0.000091940 0.000801936 12 6 -0.000296546 -0.001013837 -0.001193495 13 1 -0.000076727 -0.000159873 -0.000070887 14 1 -0.000048264 -0.000083725 -0.000162912 15 6 0.000186268 -0.000242098 -0.000948077 16 1 -0.000089126 0.000006768 -0.000061830 17 1 0.000017156 -0.000034026 -0.000113656 18 8 0.000377478 0.002801491 0.001947340 19 16 0.001155570 -0.000758240 0.000197816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801491 RMS 0.000777588 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 = 0.007313862 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 = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 6.45248 # 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 -1.606907 -1.556916 0.147630 2 6 0 -0.618085 -0.624043 0.484528 3 6 0 -0.876591 0.757950 0.355524 4 6 0 -2.122033 1.193573 -0.105119 5 6 0 -3.092719 0.256706 -0.473962 6 6 0 -2.834482 -1.112612 -0.349450 7 1 0 -1.414145 -2.622433 0.254815 8 1 0 -2.328624 2.258657 -0.202473 9 1 0 -4.050781 0.594942 -0.865501 10 1 0 -3.592996 -1.837062 -0.644382 11 8 0 1.337511 1.348871 -0.312795 12 6 0 0.758473 -1.033674 0.842239 13 1 0 1.068169 -0.686646 1.845608 14 1 0 0.917562 -2.124610 0.861659 15 6 0 0.274925 1.697898 0.584881 16 1 0 0.649618 1.673399 1.625343 17 1 0 0.055103 2.747557 0.304960 18 8 0 3.186269 -0.473168 -0.045318 19 16 0 1.808319 -0.280157 -0.478922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400543 0.000000 3 C 2.436224 1.411868 0.000000 4 C 2.809702 2.431722 1.397528 0.000000 5 C 2.425538 2.796110 2.418784 1.398570 0.000000 6 C 1.396938 2.417981 2.798094 2.426061 1.399007 7 H 1.088105 2.163339 3.424338 3.897763 3.411475 8 H 3.898979 3.421677 2.161454 1.089294 2.159943 9 H 3.410197 3.884829 3.404843 2.157917 1.088847 10 H 2.156459 3.405282 3.887513 3.411640 2.159440 11 O 4.162353 2.890064 2.387066 3.469249 4.565713 12 C 2.520176 1.480090 2.473912 3.762370 4.269560 13 H 3.285807 2.167928 2.844169 4.185445 4.856265 14 H 2.684224 2.179940 3.432828 4.602623 4.851484 15 C 3.785009 2.489769 1.504026 2.544770 3.813032 16 H 4.208381 2.861253 2.186275 3.302541 4.518759 17 H 4.616873 3.442836 2.197532 2.706095 4.088990 18 O 4.917954 3.844036 4.264171 5.564141 6.335782 19 S 3.699520 2.633236 2.997116 4.214176 4.930357 6 7 8 9 10 6 C 0.000000 7 H 2.159179 0.000000 8 H 3.412176 4.987025 0.000000 9 H 2.159035 4.307953 2.484628 0.000000 10 H 1.089567 2.484503 4.309157 2.484573 0.000000 11 O 4.844148 4.864673 3.778945 5.468782 5.879627 12 C 3.786249 2.754902 4.632606 5.357022 4.668057 13 H 4.497823 3.527006 4.940410 5.932641 5.408324 14 H 4.070474 2.460272 5.557259 5.921442 4.764029 15 C 4.294223 4.650500 2.777201 4.693810 5.382178 16 H 4.878587 4.958995 3.543073 5.427810 5.956069 17 H 4.866093 5.567584 2.485692 4.781423 5.935369 18 O 6.062246 5.086573 6.156428 7.361280 6.941002 19 S 4.718617 4.050790 4.861718 5.936690 5.623658 11 12 13 14 15 11 O 0.000000 12 C 2.710334 0.000000 13 H 2.979023 1.105934 0.000000 14 H 3.690633 1.102646 1.748879 0.000000 15 C 1.434130 2.785953 2.811533 3.886020 0.000000 16 H 2.082041 2.820168 2.406972 3.883282 1.106145 17 H 1.995624 3.883441 3.897904 4.979133 1.108361 18 O 2.609459 2.645017 2.847371 2.949051 3.686000 19 S 1.703817 1.848089 2.473155 2.447981 2.719499 16 17 18 19 16 H 0.000000 17 H 1.802963 0.000000 18 O 3.719335 4.505548 0.000000 19 S 3.096272 3.585428 1.457399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394542 0.7306408 0.6015061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9875604254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742803307351E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750924 -0.000099025 -0.000316770 2 6 -0.000144502 -0.000435898 -0.001289865 3 6 0.000201369 -0.000340123 -0.001269443 4 6 -0.000045806 -0.000085626 -0.000294791 5 6 -0.000883923 0.000278224 0.001323443 6 6 -0.001239309 0.000181652 0.001309912 7 1 -0.000078768 -0.000011171 -0.000043383 8 1 0.000024563 -0.000005888 -0.000040241 9 1 -0.000078595 0.000041986 0.000231358 10 1 -0.000134665 0.000052477 0.000227129 11 8 0.001312675 -0.000004343 0.000496923 12 6 -0.000239571 -0.000859250 -0.001202425 13 1 -0.000068030 -0.000147613 -0.000077529 14 1 -0.000039811 -0.000066946 -0.000166337 15 6 0.000085628 -0.000257666 -0.000814144 16 1 -0.000074555 -0.000003564 -0.000056182 17 1 0.000010408 -0.000031387 -0.000093186 18 8 0.000494958 0.002160978 0.001872082 19 16 0.001648860 -0.000366818 0.000203449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160978 RMS 0.000685682 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 = 0.008090126 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.72128 # 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 -1.613030 -1.557879 0.145303 2 6 0 -0.619145 -0.627385 0.473874 3 6 0 -0.875094 0.755119 0.345412 4 6 0 -2.122541 1.193296 -0.107188 5 6 0 -3.100348 0.258845 -0.463155 6 6 0 -2.844999 -1.110928 -0.338600 7 1 0 -1.421893 -2.623857 0.250913 8 1 0 -2.326460 2.258797 -0.205943 9 1 0 -4.061723 0.599401 -0.844412 10 1 0 -3.609099 -1.833687 -0.623069 11 8 0 1.344852 1.348623 -0.310565 12 6 0 0.756486 -1.040628 0.831655 13 1 0 1.062084 -0.700998 1.839037 14 1 0 0.913718 -2.132027 0.844403 15 6 0 0.275239 1.695657 0.578277 16 1 0 0.642979 1.672772 1.621460 17 1 0 0.055622 2.744889 0.296066 18 8 0 3.190133 -0.460834 -0.033021 19 16 0 1.814011 -0.280822 -0.478375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400566 0.000000 3 C 2.436094 1.411853 0.000000 4 C 2.809327 2.431607 1.397487 0.000000 5 C 2.425453 2.796390 2.419054 1.398577 0.000000 6 C 1.397025 2.418338 2.798308 2.425890 1.398926 7 H 1.088115 2.163334 3.424236 3.897409 3.411315 8 H 3.898637 3.421567 2.161366 1.089324 2.159831 9 H 3.410205 3.885129 3.405075 2.157924 1.088843 10 H 2.156562 3.405624 3.887757 3.411541 2.159418 11 O 4.171887 2.894346 2.389711 3.476824 4.579379 12 C 2.520562 1.480249 2.474508 3.763062 4.270870 13 H 3.280124 2.166938 2.846727 4.185449 4.852549 14 H 2.683811 2.179657 3.432849 4.602409 4.851670 15 C 3.786625 2.491455 1.504030 2.543930 3.813607 16 H 4.207817 2.863675 2.185162 3.296396 4.511907 17 H 4.617461 3.443713 2.197238 2.704524 4.088640 18 O 4.930079 3.846463 4.260026 5.564724 6.346109 19 S 3.710048 2.635741 2.997179 4.219863 4.943925 6 7 8 9 10 6 C 0.000000 7 H 2.159100 0.000000 8 H 3.411968 4.986709 0.000000 9 H 2.159048 4.307880 2.484427 0.000000 10 H 1.089565 2.484368 4.309011 2.484709 0.000000 11 O 4.858501 4.873473 3.783899 5.484285 5.896303 12 C 3.787497 2.754852 4.633289 5.358548 4.669422 13 H 4.491709 3.519896 4.942121 5.928351 5.400454 14 H 4.070638 2.459513 5.557095 5.921808 4.764279 15 C 4.295750 4.652486 2.775061 4.694152 5.384012 16 H 4.874096 4.960153 3.535590 5.419121 5.950910 17 H 4.866593 5.568530 2.482461 4.780831 5.936190 18 O 6.077732 5.101968 6.152974 7.373728 6.961497 19 S 4.734447 4.061127 4.864913 5.952565 5.642912 11 12 13 14 15 11 O 0.000000 12 C 2.712815 0.000000 13 H 2.983572 1.106146 0.000000 14 H 3.692527 1.102740 1.749044 0.000000 15 C 1.433369 2.789813 2.820036 3.889685 0.000000 16 H 2.080967 2.828288 2.420284 3.892764 1.106340 17 H 1.994913 3.886928 3.907412 4.982100 1.108495 18 O 2.599274 2.646973 2.844447 2.957166 3.677057 19 S 1.703925 1.847118 2.472315 2.446882 2.718603 16 17 18 19 16 H 0.000000 17 H 1.803079 0.000000 18 O 3.711815 4.495566 0.000000 19 S 3.097927 3.584218 1.457551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496293 0.7283636 0.5993711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9108511077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746460209421E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.87D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707978 -0.000061401 -0.000248871 2 6 -0.000150800 -0.000376384 -0.001167268 3 6 0.000099095 -0.000295386 -0.001072475 4 6 -0.000115912 -0.000068863 -0.000201583 5 6 -0.000812358 0.000264797 0.001177877 6 6 -0.001116158 0.000177739 0.001196117 7 1 -0.000074139 -0.000007426 -0.000034464 8 1 0.000014509 -0.000004712 -0.000027680 9 1 -0.000068654 0.000038348 0.000201428 10 1 -0.000115774 0.000050507 0.000206172 11 8 0.000920207 -0.000056266 0.000228922 12 6 -0.000192793 -0.000740664 -0.001199300 13 1 -0.000059585 -0.000139024 -0.000083353 14 1 -0.000033595 -0.000052594 -0.000168515 15 6 0.000023709 -0.000253613 -0.000710277 16 1 -0.000059910 -0.000010232 -0.000050602 17 1 0.000005677 -0.000027568 -0.000076886 18 8 0.000526013 0.001651628 0.001843996 19 16 0.001918446 -0.000088885 0.000186761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918446 RMS 0.000621789 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 = 0.008680464 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.99015 # 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 -1.619315 -1.558653 0.143235 2 6 0 -0.620316 -0.630532 0.463187 3 6 0 -0.874218 0.752413 0.335947 4 6 0 -2.123672 1.193117 -0.108612 5 6 0 -3.108085 0.261078 -0.452410 6 6 0 -2.855455 -1.109128 -0.327679 7 1 0 -1.429815 -2.625076 0.247379 8 1 0 -2.325113 2.259019 -0.208370 9 1 0 -4.072476 0.603853 -0.823907 10 1 0 -3.624857 -1.830242 -0.601824 11 8 0 1.350509 1.348068 -0.309840 12 6 0 0.754669 -1.047316 0.820035 13 1 0 1.056332 -0.715905 1.831571 14 1 0 0.910102 -2.139148 0.825213 15 6 0 0.275188 1.693280 0.571817 16 1 0 0.637142 1.671446 1.617212 17 1 0 0.055817 2.742230 0.287936 18 8 0 3.194360 -0.450369 -0.019519 19 16 0 1.821006 -0.280734 -0.477862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400634 0.000000 3 C 2.435843 1.411805 0.000000 4 C 2.808922 2.431610 1.397494 0.000000 5 C 2.425417 2.796834 2.419314 1.398558 0.000000 6 C 1.397096 2.418754 2.798399 2.425661 1.398872 7 H 1.088124 2.163346 3.424028 3.897020 3.411184 8 H 3.898256 3.421524 2.161305 1.089347 2.159716 9 H 3.410248 3.885578 3.405317 2.157942 1.088831 10 H 2.156635 3.405997 3.887870 3.411380 2.159397 11 O 4.180210 2.897686 2.391915 3.483452 4.591398 12 C 2.520976 1.480417 2.475205 3.763878 4.272222 13 H 3.274109 2.165852 2.849539 4.185822 4.849066 14 H 2.683284 2.179257 3.432827 4.602152 4.851724 15 C 3.787862 2.492756 1.503995 2.543163 3.814025 16 H 4.206869 2.865673 2.184140 3.290799 4.505463 17 H 4.617857 3.444328 2.196962 2.703179 4.088338 18 O 4.942291 3.849314 4.257507 5.566906 6.357229 19 S 3.722183 2.639694 2.998985 4.227183 4.958846 6 7 8 9 10 6 C 0.000000 7 H 2.158991 0.000000 8 H 3.411732 4.986347 0.000000 9 H 2.159093 4.307817 2.484299 0.000000 10 H 1.089559 2.484173 4.308851 2.484854 0.000000 11 O 4.871167 4.881247 3.788182 5.497898 5.911106 12 C 3.788676 2.754856 4.634061 5.360058 4.670642 13 H 4.485428 3.512197 4.944260 5.924356 5.392281 14 H 4.070567 2.458705 5.556868 5.921970 4.764211 15 C 4.296919 4.654084 2.773142 4.694367 5.385443 16 H 4.869541 4.960732 3.528873 5.411036 5.945635 17 H 4.866975 5.569266 2.479645 4.780340 5.936879 18 O 6.093372 5.116989 6.151506 7.386834 6.981750 19 S 4.751640 4.073052 4.869628 5.969537 5.663371 11 12 13 14 15 11 O 0.000000 12 C 2.714684 0.000000 13 H 2.988673 1.106363 0.000000 14 H 3.693640 1.102852 1.749217 0.000000 15 C 1.432762 2.793275 2.828664 3.892920 0.000000 16 H 2.080143 2.835661 2.433335 3.901589 1.106498 17 H 1.994305 3.890011 3.916956 4.984608 1.108606 18 O 2.591997 2.648261 2.840458 2.963677 3.669669 19 S 1.703700 1.846418 2.471352 2.445701 2.718108 16 17 18 19 16 H 0.000000 17 H 1.803189 0.000000 18 O 3.704099 4.487501 0.000000 19 S 3.098690 3.583385 1.457722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598297 0.7258962 0.5971302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8259921960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749761136775E-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=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 -0.000647806 -0.000035259 -0.000208234 2 6 -0.000147622 -0.000322570 -0.001058333 3 6 0.000034047 -0.000253074 -0.000908791 4 6 -0.000157904 -0.000054042 -0.000112203 5 6 -0.000739132 0.000245613 0.001065950 6 6 -0.000991337 0.000167255 0.001083072 7 1 -0.000067386 -0.000004763 -0.000029394 8 1 0.000006854 -0.000003365 -0.000015549 9 1 -0.000060460 0.000034492 0.000178302 10 1 -0.000099047 0.000047027 0.000185062 11 8 0.000635370 -0.000086031 0.000002952 12 6 -0.000155730 -0.000649298 -0.001179802 13 1 -0.000051786 -0.000131948 -0.000087565 14 1 -0.000029081 -0.000040442 -0.000168037 15 6 -0.000007696 -0.000239505 -0.000632735 16 1 -0.000046028 -0.000014085 -0.000045907 17 1 0.000002756 -0.000023682 -0.000064457 18 8 0.000494997 0.001272513 0.001835592 19 16 0.002026990 0.000091164 0.000160077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026990 RMS 0.000574420 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 = 0.009168831 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 7.25911 # 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 -1.625519 -1.559267 0.141277 2 6 0 -0.621532 -0.633449 0.452594 3 6 0 -0.873788 0.749888 0.327186 4 6 0 -2.125278 1.193033 -0.109284 5 6 0 -3.115749 0.263342 -0.441703 6 6 0 -2.865589 -1.107282 -0.316928 7 1 0 -1.437566 -2.626116 0.243943 8 1 0 -2.324506 2.259319 -0.209577 9 1 0 -4.082915 0.608221 -0.803878 10 1 0 -3.639928 -1.826808 -0.581126 11 8 0 1.354720 1.347281 -0.310632 12 6 0 0.753011 -1.053757 0.807636 13 1 0 1.051009 -0.731249 1.823370 14 1 0 0.906685 -2.145972 0.804510 15 6 0 0.274963 1.690863 0.565455 16 1 0 0.632318 1.669614 1.612576 17 1 0 0.055823 2.739654 0.280457 18 8 0 3.198573 -0.441477 -0.004823 19 16 0 1.828861 -0.280087 -0.477423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400731 0.000000 3 C 2.435541 1.411730 0.000000 4 C 2.808505 2.431666 1.397537 0.000000 5 C 2.425398 2.797341 2.419567 1.398521 0.000000 6 C 1.397145 2.419188 2.798434 2.425412 1.398841 7 H 1.088133 2.163370 3.423767 3.896617 3.411067 8 H 3.897856 3.421505 2.161267 1.089365 2.159600 9 H 3.410296 3.886083 3.405565 2.157964 1.088817 10 H 2.156684 3.406376 3.887920 3.411193 2.159382 11 O 4.187371 2.900238 2.393729 3.489229 4.601869 12 C 2.521305 1.480568 2.475974 3.764752 4.273511 13 H 3.267852 2.164714 2.852574 4.186504 4.845785 14 H 2.682566 2.178765 3.432773 4.601824 4.851579 15 C 3.788814 2.493766 1.503940 2.542492 3.814329 16 H 4.205737 2.867367 2.183226 3.285767 4.499518 17 H 4.618117 3.444744 2.196708 2.702061 4.088093 18 O 4.954055 3.852179 4.256020 5.570092 6.368539 19 S 3.735216 2.644659 3.002092 4.235661 4.974511 6 7 8 9 10 6 C 0.000000 7 H 2.158862 0.000000 8 H 3.411495 4.985962 0.000000 9 H 2.159156 4.307753 2.484215 0.000000 10 H 1.089550 2.483954 4.308691 2.485000 0.000000 11 O 4.882205 4.887975 3.791929 5.509753 5.924063 12 C 3.789693 2.754757 4.634901 5.361467 4.671635 13 H 4.479064 3.504014 4.946763 5.920624 5.383933 14 H 4.070203 2.457699 5.556578 5.921875 4.763774 15 C 4.297822 4.655366 2.771471 4.694495 5.386560 16 H 4.865129 4.960934 3.522896 5.403631 5.940486 17 H 4.867281 5.569832 2.477260 4.779952 5.937463 18 O 6.108581 5.131112 6.151473 7.400028 7.001168 19 S 4.769472 4.085800 4.875529 5.987049 5.684255 11 12 13 14 15 11 O 0.000000 12 C 2.716167 0.000000 13 H 2.994410 1.106585 0.000000 14 H 3.694198 1.102977 1.749385 0.000000 15 C 1.432289 2.796448 2.837468 3.895835 0.000000 16 H 2.079541 2.842401 2.446196 3.909852 1.106624 17 H 1.993795 3.892808 3.926594 4.986776 1.108696 18 O 2.587077 2.648726 2.835188 2.968682 3.663275 19 S 1.703220 1.845913 2.470273 2.444440 2.717874 16 17 18 19 16 H 0.000000 17 H 1.803295 0.000000 18 O 3.695720 4.480832 0.000000 19 S 3.098571 3.582859 1.457912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698483 0.7233708 0.5948745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7386317925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752784194867E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581697 -0.000017684 -0.000188951 2 6 -0.000138612 -0.000276373 -0.000961309 3 6 -0.000004907 -0.000215953 -0.000772763 4 6 -0.000178704 -0.000040697 -0.000030704 5 6 -0.000668220 0.000226379 0.000979621 6 6 -0.000872711 0.000155329 0.000973553 7 1 -0.000059983 -0.000002952 -0.000027422 8 1 0.000001467 -0.000002034 -0.000004472 9 1 -0.000053321 0.000030910 0.000160695 10 1 -0.000084789 0.000042825 0.000164527 11 8 0.000429689 -0.000107254 -0.000182555 12 6 -0.000126763 -0.000578122 -0.001144546 13 1 -0.000044980 -0.000125364 -0.000089838 14 1 -0.000025791 -0.000030427 -0.000164754 15 6 -0.000018521 -0.000221454 -0.000575456 16 1 -0.000033498 -0.000015936 -0.000042412 17 1 0.000001229 -0.000020279 -0.000055223 18 8 0.000427925 0.001005553 0.001826554 19 16 0.002032190 0.000193531 0.000135454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032190 RMS 0.000536086 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 = 0.009649445 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.52816 # 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 -1.631490 -1.559753 0.139279 2 6 0 -0.622742 -0.636140 0.442176 3 6 0 -0.873654 0.747557 0.319131 4 6 0 -2.127216 1.193046 -0.109157 5 6 0 -3.123222 0.265617 -0.430988 6 6 0 -2.875249 -1.105418 -0.306517 7 1 0 -1.444939 -2.627009 0.240338 8 1 0 -2.324511 2.259702 -0.209480 9 1 0 -4.092979 0.612498 -0.784167 10 1 0 -3.654135 -1.823415 -0.561299 11 8 0 1.357723 1.346279 -0.312885 12 6 0 0.751493 -1.059987 0.794708 13 1 0 1.046125 -0.746903 1.814611 14 1 0 0.903429 -2.152522 0.782729 15 6 0 0.274710 1.688461 0.559133 16 1 0 0.628613 1.667444 1.607535 17 1 0 0.055757 2.737186 0.273473 18 8 0 3.202516 -0.433754 0.010969 19 16 0 1.837227 -0.279080 -0.477058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400850 0.000000 3 C 2.435229 1.411635 0.000000 4 C 2.808090 2.431734 1.397608 0.000000 5 C 2.425375 2.797853 2.419813 1.398473 0.000000 6 C 1.397173 2.419618 2.798452 2.425168 1.398829 7 H 1.088141 2.163402 3.423488 3.896213 3.410953 8 H 3.897454 3.421487 2.161249 1.089378 2.159486 9 H 3.410330 3.886587 3.405812 2.157985 1.088803 10 H 2.156715 3.406747 3.887946 3.411004 2.159376 11 O 4.193431 2.902127 2.395194 3.494250 4.610926 12 C 2.521500 1.480691 2.476791 3.765647 4.274690 13 H 3.261454 2.163554 2.855770 4.187407 4.842661 14 H 2.681644 2.178207 3.432696 4.601423 4.851229 15 C 3.789561 2.494568 1.503876 2.541908 3.814546 16 H 4.204598 2.868877 2.182427 3.281262 4.494102 17 H 4.618278 3.445018 2.196478 2.701137 4.087887 18 O 4.965073 3.854802 4.255070 5.573773 6.379608 19 S 3.748598 2.650270 3.006123 4.244916 4.990478 6 7 8 9 10 6 C 0.000000 7 H 2.158721 0.000000 8 H 3.411270 4.985572 0.000000 9 H 2.159225 4.307683 2.484155 0.000000 10 H 1.089539 2.483734 4.308540 2.485141 0.000000 11 O 4.891718 4.893668 3.795244 5.520026 5.935266 12 C 3.790517 2.754487 4.635788 5.362738 4.672380 13 H 4.472683 3.495502 4.949526 5.917095 5.375525 14 H 4.069557 2.456452 5.556239 5.921536 4.762994 15 C 4.298529 4.656405 2.770024 4.694557 5.387436 16 H 4.861009 4.960965 3.517563 5.396905 5.935644 17 H 4.867524 5.570258 2.475259 4.779635 5.937947 18 O 6.123002 5.144105 6.152343 7.412903 7.019424 19 S 4.787415 4.098785 4.882322 6.004712 5.705008 11 12 13 14 15 11 O 0.000000 12 C 2.717425 0.000000 13 H 3.000791 1.106812 0.000000 14 H 3.694370 1.103114 1.749544 0.000000 15 C 1.431929 2.799426 2.846454 3.898516 0.000000 16 H 2.079125 2.848626 2.458916 3.917648 1.106723 17 H 1.993377 3.895415 3.936345 4.988700 1.108768 18 O 2.583924 2.648382 2.828641 2.972471 3.657366 19 S 1.702548 1.845541 2.469099 2.443119 2.717788 16 17 18 19 16 H 0.000000 17 H 1.803395 0.000000 18 O 3.686330 4.475026 0.000000 19 S 3.097618 3.582568 1.458118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795760 0.7208782 0.5926685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6530112876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755580184561E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-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=5.60D-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 -0.000516835 -0.000005868 -0.000184523 2 6 -0.000126542 -0.000237687 -0.000874947 3 6 -0.000026952 -0.000184637 -0.000658892 4 6 -0.000185108 -0.000028538 0.000041335 5 6 -0.000601830 0.000209751 0.000911184 6 6 -0.000764305 0.000144592 0.000869752 7 1 -0.000052833 -0.000001702 -0.000027598 8 1 -0.000002071 -0.000000834 0.000005351 9 1 -0.000046856 0.000027802 0.000147128 10 1 -0.000072814 0.000038523 0.000145161 11 8 0.000279010 -0.000126748 -0.000332404 12 6 -0.000104149 -0.000521678 -0.001096843 13 1 -0.000039294 -0.000118913 -0.000090310 14 1 -0.000023349 -0.000022367 -0.000159179 15 6 -0.000017104 -0.000203041 -0.000532430 16 1 -0.000022553 -0.000016477 -0.000040030 17 1 0.000000668 -0.000017514 -0.000048425 18 8 0.000345618 0.000826245 0.001806331 19 16 0.001977302 0.000239091 0.000119338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977302 RMS 0.000502901 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 = 0.010182230 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.79725 # 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 -1.637145 -1.560132 0.137116 2 6 0 -0.623913 -0.638629 0.431972 3 6 0 -0.873705 0.745410 0.311761 4 6 0 -2.129369 1.193159 -0.108217 5 6 0 -3.130437 0.267909 -0.420224 6 6 0 -2.884366 -1.103542 -0.296562 7 1 0 -1.451836 -2.627785 0.236340 8 1 0 -2.324994 2.260178 -0.208057 9 1 0 -4.102641 0.616710 -0.764634 10 1 0 -3.667415 -1.820059 -0.542548 11 8 0 1.359711 1.345044 -0.316515 12 6 0 0.750093 -1.066047 0.781466 13 1 0 1.041642 -0.762761 1.805456 14 1 0 0.900292 -2.158826 0.760251 15 6 0 0.274531 1.686098 0.552804 16 1 0 0.626058 1.665071 1.602084 17 1 0 0.055706 2.734825 0.266833 18 8 0 3.206041 -0.426800 0.027713 19 16 0 1.845859 -0.277886 -0.476742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400981 0.000000 3 C 2.434926 1.411527 0.000000 4 C 2.807684 2.431800 1.397696 0.000000 5 C 2.425342 2.798341 2.420051 1.398418 0.000000 6 C 1.397180 2.420032 2.798471 2.424940 1.398829 7 H 1.088149 2.163440 3.423210 3.895817 3.410839 8 H 3.897057 3.421461 2.161244 1.089388 2.159372 9 H 3.410347 3.887067 3.406056 2.158003 1.088788 10 H 2.156733 3.407105 3.887966 3.410822 2.159379 11 O 4.198450 2.903439 2.396339 3.498591 4.618702 12 C 2.521550 1.480785 2.477644 3.766544 4.275747 13 H 3.255005 2.162392 2.859066 4.188447 4.839647 14 H 2.680544 2.177606 3.432607 4.600966 4.850705 15 C 3.790160 2.495227 1.503810 2.541393 3.814689 16 H 4.203588 2.870300 2.181743 3.277226 4.489215 17 H 4.618358 3.445191 2.196269 2.700361 4.087692 18 O 4.975225 3.857052 4.254302 5.577576 6.390166 19 S 3.761953 2.656251 3.010797 4.254671 5.006456 6 7 8 9 10 6 C 0.000000 7 H 2.158575 0.000000 8 H 3.411063 4.985186 0.000000 9 H 2.159294 4.307605 2.484108 0.000000 10 H 1.089527 2.483521 4.308400 2.485274 0.000000 11 O 4.899813 4.898348 3.798195 5.528885 5.944826 12 C 3.791153 2.754029 4.636711 5.363872 4.672892 13 H 4.466335 3.486814 4.952438 5.913709 5.367142 14 H 4.068674 2.454976 5.555870 5.920997 4.761931 15 C 4.299087 4.657261 2.768756 4.694557 5.388123 16 H 4.857279 4.960999 3.512759 5.390826 5.931229 17 H 4.867700 5.570565 2.473569 4.779350 5.938324 18 O 6.136465 5.155936 6.153681 7.425198 7.036389 19 S 4.805123 4.111606 4.889783 6.022278 5.725278 11 12 13 14 15 11 O 0.000000 12 C 2.718558 0.000000 13 H 3.007785 1.107041 0.000000 14 H 3.694265 1.103256 1.749694 0.000000 15 C 1.431659 2.802275 2.855610 3.901032 0.000000 16 H 2.078866 2.854436 2.471526 3.925057 1.106798 17 H 1.993041 3.897903 3.946205 4.990451 1.108824 18 O 2.582026 2.647350 2.820969 2.975401 3.651549 19 S 1.701738 1.845261 2.467853 2.441759 2.717768 16 17 18 19 16 H 0.000000 17 H 1.803488 0.000000 18 O 3.675715 4.469637 0.000000 19 S 3.095886 3.582454 1.458337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889675 0.7184727 0.5905524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5718779096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758183332778E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-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 -0.000456982 0.000002287 -0.000189230 2 6 -0.000113341 -0.000205554 -0.000797984 3 6 -0.000038596 -0.000158682 -0.000562658 4 6 -0.000182374 -0.000017439 0.000103669 5 6 -0.000540958 0.000196231 0.000854726 6 6 -0.000667626 0.000135944 0.000773058 7 1 -0.000046374 -0.000000773 -0.000029067 8 1 -0.000004210 0.000000164 0.000013893 9 1 -0.000040927 0.000025176 0.000136352 10 1 -0.000062795 0.000034482 0.000127297 11 8 0.000166139 -0.000146974 -0.000451956 12 6 -0.000086359 -0.000475912 -0.001040844 13 1 -0.000034674 -0.000112527 -0.000089341 14 1 -0.000021479 -0.000015978 -0.000152028 15 6 -0.000009166 -0.000186069 -0.000498929 16 1 -0.000013195 -0.000016232 -0.000038507 17 1 0.000000729 -0.000015349 -0.000043379 18 8 0.000261383 0.000710852 0.001771925 19 16 0.001890804 0.000246355 0.000113002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890804 RMS 0.000473122 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 = 0.010781606 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.06638 # 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 -1.642451 -1.560421 0.134700 2 6 0 -0.625026 -0.640941 0.422006 3 6 0 -0.873863 0.743428 0.305045 4 6 0 -2.131650 1.193377 -0.106478 5 6 0 -3.137360 0.270232 -0.409390 6 6 0 -2.892920 -1.101648 -0.287131 7 1 0 -1.458228 -2.628465 0.231791 8 1 0 -2.325837 2.260759 -0.205323 9 1 0 -4.111892 0.620893 -0.745178 10 1 0 -3.679767 -1.816726 -0.524988 11 8 0 1.360837 1.343544 -0.321423 12 6 0 0.748792 -1.071971 0.768082 13 1 0 1.037502 -0.778733 1.796045 14 1 0 0.897238 -2.164911 0.737384 15 6 0 0.274490 1.683781 0.546430 16 1 0 0.624638 1.662590 1.596227 17 1 0 0.055734 2.732555 0.260415 18 8 0 3.209077 -0.420274 0.045246 19 16 0 1.854594 -0.276640 -0.476439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401122 0.000000 3 C 2.434639 1.411410 0.000000 4 C 2.807291 2.431858 1.397796 0.000000 5 C 2.425299 2.798799 2.420279 1.398357 0.000000 6 C 1.397171 2.420427 2.798494 2.424728 1.398840 7 H 1.088156 2.163483 3.422940 3.895433 3.410725 8 H 3.896671 3.421427 2.161249 1.089396 2.159261 9 H 3.410345 3.887515 3.406291 2.158016 1.088775 10 H 2.156742 3.407449 3.887987 3.410650 2.159389 11 O 4.202476 2.904225 2.397183 3.502316 4.625312 12 C 2.521468 1.480855 2.478525 3.767440 4.276695 13 H 3.248577 2.161243 2.862407 4.189551 4.836708 14 H 2.679302 2.176979 3.432514 4.600474 4.850050 15 C 3.790651 2.495785 1.503744 2.540924 3.814765 16 H 4.202803 2.871708 2.181172 3.273605 4.484839 17 H 4.618363 3.445290 2.196080 2.699690 4.087483 18 O 4.984502 3.858884 4.253480 5.581241 6.400058 19 S 3.775038 2.662412 3.015913 4.264735 5.022267 6 7 8 9 10 6 C 0.000000 7 H 2.158424 0.000000 8 H 3.410873 4.984810 0.000000 9 H 2.159363 4.307520 2.484068 0.000000 10 H 1.089514 2.483319 4.308270 2.485398 0.000000 11 O 4.906586 4.902043 3.800833 5.536475 5.952851 12 C 3.791625 2.753401 4.637666 5.364885 4.673203 13 H 4.460057 3.478084 4.955405 5.910417 5.358848 14 H 4.067610 2.453309 5.555489 5.920310 4.760650 15 C 4.299526 4.657980 2.767623 4.694500 5.388658 16 H 4.853994 4.961166 3.508374 5.385353 5.927317 17 H 4.867800 5.570767 2.472121 4.779063 5.938584 18 O 6.148911 5.166685 6.155160 7.436759 7.052050 19 S 4.822381 4.124010 4.897744 6.039598 5.744856 11 12 13 14 15 11 O 0.000000 12 C 2.719620 0.000000 13 H 3.015340 1.107271 0.000000 14 H 3.693948 1.103402 1.749836 0.000000 15 C 1.431461 2.805043 2.864909 3.903423 0.000000 16 H 2.078740 2.859906 2.484037 3.932134 1.106854 17 H 1.992783 3.900317 3.956156 4.992074 1.108867 18 O 2.580986 2.645790 2.812388 2.977820 3.645550 19 S 1.700829 1.845043 2.466560 2.440382 2.717764 16 17 18 19 16 H 0.000000 17 H 1.803572 0.000000 18 O 3.663767 4.464326 0.000000 19 S 3.093436 3.582472 1.458564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980113 0.7161828 0.5885489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4968089241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000404 -0.000206 -0.000121 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760618465512E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.77D-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 -0.000403591 0.000008101 -0.000198598 2 6 -0.000100250 -0.000178831 -0.000729248 3 6 -0.000043926 -0.000137265 -0.000480653 4 6 -0.000174096 -0.000007463 0.000156614 5 6 -0.000485845 0.000185290 0.000806176 6 6 -0.000582677 0.000129381 0.000684208 7 1 -0.000040768 0.000000008 -0.000031145 8 1 -0.000005339 0.000000936 0.000021208 9 1 -0.000035482 0.000022949 0.000127453 10 1 -0.000054425 0.000030846 0.000111074 11 8 0.000079930 -0.000168053 -0.000545796 12 6 -0.000072139 -0.000437928 -0.000980483 13 1 -0.000030947 -0.000106262 -0.000087324 14 1 -0.000019991 -0.000010950 -0.000143977 15 6 0.000001741 -0.000171193 -0.000471675 16 1 -0.000005313 -0.000015561 -0.000037605 17 1 0.000001159 -0.000013690 -0.000039565 18 8 0.000182140 0.000639664 0.001724635 19 16 0.001789818 0.000230021 0.000114700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789818 RMS 0.000446004 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 = 0.011429940 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.33552 # 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 -1.647405 -1.560629 0.131977 2 6 0 -0.626071 -0.643103 0.412289 3 6 0 -0.874075 0.741593 0.298951 4 6 0 -2.133991 1.193699 -0.103966 5 6 0 -3.143972 0.272600 -0.398479 6 6 0 -2.900916 -1.099726 -0.278266 7 1 0 -1.464127 -2.629066 0.226597 8 1 0 -2.326939 2.261449 -0.201319 9 1 0 -4.120731 0.625078 -0.725743 10 1 0 -3.691227 -1.813401 -0.508676 11 8 0 1.361220 1.341748 -0.327505 12 6 0 0.747574 -1.077787 0.754688 13 1 0 1.033646 -0.794748 1.786489 14 1 0 0.894240 -2.170801 0.714365 15 6 0 0.274623 1.681508 0.539993 16 1 0 0.624308 1.660067 1.589979 17 1 0 0.055882 2.730358 0.254125 18 8 0 3.211594 -0.413913 0.063408 19 16 0 1.863326 -0.275441 -0.476115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401268 0.000000 3 C 2.434367 1.411288 0.000000 4 C 2.806913 2.431910 1.397903 0.000000 5 C 2.425247 2.799229 2.420494 1.398293 0.000000 6 C 1.397148 2.420804 2.798521 2.424531 1.398858 7 H 1.088164 2.163531 3.422680 3.895064 3.410610 8 H 3.896298 3.421387 2.161260 1.089402 2.159152 9 H 3.410329 3.887936 3.406515 2.158024 1.088761 10 H 2.156743 3.407779 3.888007 3.410487 2.159405 11 O 4.205560 2.904522 2.397744 3.505480 4.630860 12 C 2.521275 1.480908 2.479432 3.768336 4.277554 13 H 3.242225 2.160112 2.865749 4.190665 4.833820 14 H 2.677955 2.176340 3.432425 4.599969 4.849307 15 C 3.791058 2.496272 1.503679 2.540485 3.814779 16 H 4.202301 2.873150 2.180711 3.270346 4.480956 17 H 4.618298 3.445332 2.195909 2.699091 4.087240 18 O 4.992948 3.860300 4.252454 5.584596 6.409200 19 S 3.787705 2.668620 3.021332 4.274975 5.037797 6 7 8 9 10 6 C 0.000000 7 H 2.158270 0.000000 8 H 3.410699 4.984445 0.000000 9 H 2.159429 4.307429 2.484033 0.000000 10 H 1.089501 2.483125 4.308150 2.485513 0.000000 11 O 4.912130 4.904791 3.803194 5.542922 5.959446 12 C 3.791959 2.752629 4.638650 5.365801 4.673347 13 H 4.453876 3.469418 4.958352 5.907184 5.350688 14 H 4.066414 2.451493 5.555116 5.919525 4.759209 15 C 4.299867 4.658596 2.766586 4.694387 5.389069 16 H 4.851186 4.961555 3.504321 5.380443 5.923949 17 H 4.867816 5.570871 2.470858 4.778748 5.938723 18 O 6.160345 5.176475 6.156540 7.447499 7.066455 19 S 4.839069 4.135855 4.906082 6.056581 5.763630 11 12 13 14 15 11 O 0.000000 12 C 2.720635 0.000000 13 H 3.023391 1.107503 0.000000 14 H 3.693448 1.103547 1.749973 0.000000 15 C 1.431322 2.807755 2.874320 3.905716 0.000000 16 H 2.078728 2.865092 2.496456 3.938923 1.106892 17 H 1.992596 3.902688 3.966174 4.993598 1.108898 18 O 2.580512 2.643859 2.803123 2.980022 3.639192 19 S 1.699851 1.844868 2.465244 2.439008 2.717738 16 17 18 19 16 H 0.000000 17 H 1.803645 0.000000 18 O 3.650459 4.458848 0.000000 19 S 3.090323 3.582587 1.458796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067099 0.7140213 0.5866695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4285912377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762904954436E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=2.62D-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=9.39D-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 -0.000356900 0.000012379 -0.000209472 2 6 -0.000087895 -0.000156478 -0.000667722 3 6 -0.000045397 -0.000119609 -0.000410480 4 6 -0.000162617 0.000001287 0.000200674 5 6 -0.000436213 0.000176132 0.000762960 6 6 -0.000508726 0.000124451 0.000603600 7 1 -0.000036001 0.000000731 -0.000033357 8 1 -0.000005745 0.000001459 0.000027345 9 1 -0.000030515 0.000021020 0.000119816 10 1 -0.000047421 0.000027660 0.000096531 11 8 0.000013349 -0.000189085 -0.000617600 12 6 -0.000060570 -0.000405740 -0.000918948 13 1 -0.000027933 -0.000100193 -0.000084620 14 1 -0.000018753 -0.000006998 -0.000135570 15 6 0.000013568 -0.000158441 -0.000448561 16 1 0.000001222 -0.000014676 -0.000037130 17 1 0.000001789 -0.000012430 -0.000036610 18 8 0.000110580 0.000597491 0.001667344 19 16 0.001684177 0.000201039 0.000121800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684177 RMS 0.000421188 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 = 0.012108359 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.60468 # 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 -1.652017 -1.560765 0.128921 2 6 0 -0.627041 -0.645137 0.402825 3 6 0 -0.874305 0.739883 0.293441 4 6 0 -2.136342 1.194124 -0.100725 5 6 0 -3.150267 0.275021 -0.387497 6 6 0 -2.908377 -1.097769 -0.269982 7 1 0 -1.469567 -2.629597 0.220718 8 1 0 -2.328216 2.262250 -0.196108 9 1 0 -4.129158 0.629287 -0.706307 10 1 0 -3.701846 -1.810072 -0.493622 11 8 0 1.360958 1.339636 -0.334649 12 6 0 0.746427 -1.083516 0.741381 13 1 0 1.030025 -0.810753 1.776874 14 1 0 0.891279 -2.176514 0.691365 15 6 0 0.274949 1.679273 0.533483 16 1 0 0.625005 1.657551 1.583362 17 1 0 0.056177 2.728215 0.247896 18 8 0 3.213586 -0.407525 0.082054 19 16 0 1.871983 -0.274352 -0.475745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401418 0.000000 3 C 2.434109 1.411165 0.000000 4 C 2.806549 2.431961 1.398013 0.000000 5 C 2.425190 2.799637 2.420697 1.398224 0.000000 6 C 1.397115 2.421165 2.798546 2.424347 1.398882 7 H 1.088171 2.163583 3.422429 3.894708 3.410495 8 H 3.895937 3.421347 2.161276 1.089406 2.159045 9 H 3.410302 3.888336 3.406729 2.158028 1.088749 10 H 2.156737 3.408096 3.888024 3.410332 2.159425 11 O 4.207759 2.904365 2.398041 3.508134 4.635445 12 C 2.520994 1.480950 2.480364 3.769237 4.278342 13 H 3.235988 2.159006 2.869062 4.191753 4.830967 14 H 2.676536 2.175700 3.432347 4.599467 4.848511 15 C 3.791400 2.496706 1.503615 2.540062 3.814738 16 H 4.202117 2.874658 2.180353 3.267408 4.477538 17 H 4.618163 3.445329 2.195753 2.698539 4.086950 18 O 5.000625 3.861317 4.251127 5.587523 6.417551 19 S 3.799875 2.674787 3.026948 4.285292 5.052978 6 7 8 9 10 6 C 0.000000 7 H 2.158115 0.000000 8 H 3.410538 4.984093 0.000000 9 H 2.159492 4.307334 2.484002 0.000000 10 H 1.089488 2.482936 4.308037 2.485619 0.000000 11 O 4.916538 4.906640 3.805314 5.548342 5.964723 12 C 3.792184 2.751742 4.639662 5.366641 4.673356 13 H 4.447810 3.460892 4.961228 5.903988 5.342696 14 H 4.065129 2.449569 5.554762 5.918683 4.757655 15 C 4.300126 4.659133 2.765615 4.694221 5.389376 16 H 4.848862 4.962224 3.500527 5.376056 5.921141 17 H 4.867744 5.570887 2.469735 4.778392 5.938740 18 O 6.170802 5.185437 6.157648 7.457371 7.079671 19 S 4.855121 4.147070 4.914693 6.073172 5.781550 11 12 13 14 15 11 O 0.000000 12 C 2.721609 0.000000 13 H 3.031868 1.107733 0.000000 14 H 3.692779 1.103689 1.750110 0.000000 15 C 1.431232 2.810430 2.883816 3.907927 0.000000 16 H 2.078814 2.870039 2.508787 3.945455 1.106914 17 H 1.992477 3.905031 3.976236 4.995041 1.108918 18 O 2.580396 2.641694 2.793376 2.982230 3.632369 19 S 1.698826 1.844727 2.463922 2.437652 2.717666 16 17 18 19 16 H 0.000000 17 H 1.803707 0.000000 18 O 3.635824 4.453044 0.000000 19 S 3.086604 3.582766 1.459032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150695 0.7119922 0.5849188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3675084916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765058597626E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=2.69D-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=9.53D-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 -0.000316496 0.000015590 -0.000219769 2 6 -0.000076588 -0.000137672 -0.000612545 3 6 -0.000044432 -0.000105030 -0.000350432 4 6 -0.000149409 0.000008677 0.000236378 5 6 -0.000391603 0.000168021 0.000723486 6 6 -0.000444708 0.000120635 0.000531345 7 1 -0.000031991 0.000001442 -0.000035392 8 1 -0.000005646 0.000001736 0.000032372 9 1 -0.000026012 0.000019304 0.000113048 10 1 -0.000041543 0.000024909 0.000083646 11 8 -0.000038013 -0.000208917 -0.000670211 12 6 -0.000050962 -0.000377980 -0.000858592 13 1 -0.000025464 -0.000094391 -0.000081522 14 1 -0.000017678 -0.000003875 -0.000127204 15 6 0.000025136 -0.000147533 -0.000428294 16 1 0.000006536 -0.000013698 -0.000036940 17 1 0.000002500 -0.000011470 -0.000034273 18 8 0.000047105 0.000573288 0.001603050 19 16 0.001579268 0.000166963 0.000131849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603050 RMS 0.000398404 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 = 0.012799955 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.87385 # 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 -1.656309 -1.560834 0.125531 2 6 0 -0.627936 -0.647063 0.393615 3 6 0 -0.874525 0.738281 0.288473 4 6 0 -2.138663 1.194643 -0.096808 5 6 0 -3.156244 0.277498 -0.376457 6 6 0 -2.915335 -1.095773 -0.262272 7 1 0 -1.474591 -2.630065 0.214158 8 1 0 -2.329597 2.263154 -0.189776 9 1 0 -4.137179 0.633530 -0.686867 10 1 0 -3.711687 -1.806732 -0.479798 11 8 0 1.360142 1.337200 -0.342736 12 6 0 0.745345 -1.089173 0.728224 13 1 0 1.026597 -0.826712 1.767258 14 1 0 0.888346 -2.182067 0.668500 15 6 0 0.275473 1.677072 0.526897 16 1 0 0.626646 1.655077 1.576406 17 1 0 0.056633 2.726110 0.241674 18 8 0 3.215058 -0.400982 0.101054 19 16 0 1.880519 -0.273411 -0.475310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401571 0.000000 3 C 2.433859 1.411042 0.000000 4 C 2.806199 2.432014 1.398125 0.000000 5 C 2.425131 2.800030 2.420888 1.398153 0.000000 6 C 1.397075 2.421513 2.798568 2.424171 1.398910 7 H 1.088178 2.163638 3.422186 3.894366 3.410382 8 H 3.895590 3.421309 2.161294 1.089410 2.158941 9 H 3.410270 3.888721 3.406931 2.158028 1.088736 10 H 2.156726 3.408402 3.888036 3.410181 2.159446 11 O 4.209140 2.903785 2.398096 3.510333 4.639165 12 C 2.520644 1.480987 2.481320 3.770145 4.279077 13 H 3.229890 2.157926 2.872328 4.192790 4.828142 14 H 2.675073 2.175065 3.432283 4.598983 4.847690 15 C 3.791690 2.497101 1.503552 2.539645 3.814648 16 H 4.202263 2.876251 2.180092 3.264748 4.474557 17 H 4.617960 3.445289 2.195611 2.698015 4.086608 18 O 5.007601 3.861961 4.249439 5.589945 6.425094 19 S 3.811512 2.680857 3.032680 4.295610 5.067766 6 7 8 9 10 6 C 0.000000 7 H 2.157958 0.000000 8 H 3.410386 4.983753 0.000000 9 H 2.159554 4.307235 2.483974 0.000000 10 H 1.089475 2.482751 4.307929 2.485719 0.000000 11 O 4.919912 4.907651 3.807225 5.552848 5.968798 12 C 3.792321 2.750768 4.640699 5.367423 4.673258 13 H 4.441870 3.452556 4.963999 5.900815 5.334889 14 H 4.063786 2.447570 5.554438 5.917812 4.756024 15 C 4.300315 4.659609 2.764688 4.694007 5.389598 16 H 4.847014 4.963201 3.496931 5.372150 5.918888 17 H 4.867581 5.570819 2.468718 4.777985 5.938637 18 O 6.180328 5.193689 6.158360 7.466352 7.091778 19 S 4.870511 4.157638 4.923491 6.089334 5.798608 11 12 13 14 15 11 O 0.000000 12 C 2.722539 0.000000 13 H 3.040698 1.107963 0.000000 14 H 3.691942 1.103826 1.750248 0.000000 15 C 1.431182 2.813081 2.893374 3.910066 0.000000 16 H 2.078983 2.874789 2.521044 3.951766 1.106922 17 H 1.992421 3.907358 3.986324 4.996412 1.108930 18 O 2.580492 2.639400 2.783315 2.984602 3.625025 19 S 1.697774 1.844609 2.462608 2.436325 2.717531 16 17 18 19 16 H 0.000000 17 H 1.803757 0.000000 18 O 3.619933 4.446811 0.000000 19 S 3.082337 3.582981 1.459268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3230966 0.7100941 0.5832966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3135278565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767092400973E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-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 -0.000281690 0.000018013 -0.000228198 2 6 -0.000066419 -0.000121805 -0.000563075 3 6 -0.000041895 -0.000092924 -0.000299245 4 6 -0.000135378 0.000014620 0.000264310 5 6 -0.000351519 0.000160374 0.000686758 6 6 -0.000389489 0.000117496 0.000467338 7 1 -0.000028639 0.000002157 -0.000037055 8 1 -0.000005200 0.000001785 0.000036344 9 1 -0.000021941 0.000017730 0.000106899 10 1 -0.000036585 0.000022561 0.000072359 11 8 -0.000076994 -0.000226513 -0.000705936 12 6 -0.000042880 -0.000353697 -0.000800899 13 1 -0.000023411 -0.000088926 -0.000078261 14 1 -0.000016708 -0.000001371 -0.000119140 15 6 0.000035727 -0.000138088 -0.000410057 16 1 0.000010748 -0.000012679 -0.000036915 17 1 0.000003209 -0.000010735 -0.000032396 18 8 -0.000008626 0.000559328 0.001534308 19 16 0.001477689 0.000132672 0.000142860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534308 RMS 0.000377364 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 = 0.013499384 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 9.14303 # 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 -1.660308 -1.560844 0.121823 2 6 0 -0.628755 -0.648897 0.384652 3 6 0 -0.874715 0.736770 0.284001 4 6 0 -2.140922 1.195246 -0.092277 5 6 0 -3.161909 0.280027 -0.365375 6 6 0 -2.921825 -1.093740 -0.255113 7 1 0 -1.479247 -2.630477 0.206954 8 1 0 -2.331024 2.264150 -0.182422 9 1 0 -4.144801 0.637807 -0.667431 10 1 0 -3.720818 -1.803377 -0.467141 11 8 0 1.358857 1.334446 -0.351640 12 6 0 0.744319 -1.094773 0.715253 13 1 0 1.023330 -0.842606 1.757678 14 1 0 0.885433 -2.187472 0.645837 15 6 0 0.276192 1.674899 0.520234 16 1 0 0.629137 1.652677 1.569141 17 1 0 0.057254 2.724032 0.235416 18 8 0 3.216017 -0.394208 0.120301 19 16 0 1.888903 -0.272631 -0.474802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401724 0.000000 3 C 2.433616 1.410921 0.000000 4 C 2.805862 2.432072 1.398236 0.000000 5 C 2.425071 2.800413 2.421066 1.398079 0.000000 6 C 1.397029 2.421850 2.798583 2.424001 1.398940 7 H 1.088185 2.163695 3.421951 3.894036 3.410270 8 H 3.895254 3.421277 2.161314 1.089413 2.158839 9 H 3.410233 3.889096 3.407121 2.158025 1.088724 10 H 2.156710 3.408699 3.888041 3.410035 2.159469 11 O 4.209778 2.902822 2.397937 3.512136 4.642124 12 C 2.520241 1.481024 2.482297 3.771061 4.279772 13 H 3.223942 2.156874 2.875540 4.193765 4.825338 14 H 2.673584 2.174441 3.432235 4.598523 4.846862 15 C 3.791938 2.497466 1.503489 2.539227 3.814513 16 H 4.202737 2.877941 2.179917 3.262327 4.471974 17 H 4.617692 3.445218 2.195481 2.697506 4.086211 18 O 5.013940 3.862255 4.247352 5.591811 6.431828 19 S 3.822611 2.686789 3.038463 4.305865 5.082136 6 7 8 9 10 6 C 0.000000 7 H 2.157799 0.000000 8 H 3.410242 4.983424 0.000000 9 H 2.159613 4.307134 2.483950 0.000000 10 H 1.089463 2.482567 4.307826 2.485811 0.000000 11 O 4.922361 4.907900 3.808964 5.556553 5.971798 12 C 3.792390 2.749727 4.641758 5.368159 4.673074 13 H 4.436062 3.444434 4.966650 5.897657 5.327273 14 H 4.062409 2.445523 5.554147 5.916935 4.754345 15 C 4.300446 4.660040 2.763787 4.693749 5.389749 16 H 4.845620 4.964498 3.493483 5.368677 5.917166 17 H 4.867330 5.570674 2.467783 4.777523 5.938420 18 O 6.188973 5.201338 6.158586 7.474437 7.102853 19 S 4.885242 4.167573 4.932396 6.105046 5.814827 11 12 13 14 15 11 O 0.000000 12 C 2.723422 0.000000 13 H 3.049813 1.108190 0.000000 14 H 3.690935 1.103958 1.750392 0.000000 15 C 1.431167 2.815716 2.902984 3.912143 0.000000 16 H 2.079221 2.879387 2.533253 3.957893 1.106919 17 H 1.992424 3.909676 3.996435 4.997719 1.108934 18 O 2.580701 2.637054 2.773075 2.987240 3.617144 19 S 1.696707 1.844511 2.461312 2.435036 2.717316 16 17 18 19 16 H 0.000000 17 H 1.803794 0.000000 18 O 3.602891 4.440097 0.000000 19 S 3.077583 3.583202 1.459507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3307970 0.7083228 0.5817999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664019778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769016886111E-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=9.79D-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 -0.000251790 0.000019833 -0.000234093 2 6 -0.000057380 -0.000108378 -0.000518671 3 6 -0.000038349 -0.000082835 -0.000255935 4 6 -0.000121137 0.000019093 0.000285048 5 6 -0.000315467 0.000152846 0.000652145 6 6 -0.000341938 0.000114653 0.000411280 7 1 -0.000025837 0.000002871 -0.000038248 8 1 -0.000004521 0.000001633 0.000039322 9 1 -0.000018267 0.000016255 0.000101212 10 1 -0.000032370 0.000020569 0.000062582 11 8 -0.000105577 -0.000241128 -0.000726752 12 6 -0.000035975 -0.000332197 -0.000746745 13 1 -0.000021682 -0.000083827 -0.000075017 14 1 -0.000015812 0.000000694 -0.000111528 15 6 0.000044938 -0.000129734 -0.000393317 16 1 0.000013967 -0.000011641 -0.000036949 17 1 0.000003861 -0.000010162 -0.000030878 18 8 -0.000057663 0.000550431 0.001462770 19 16 0.001380997 0.000101022 0.000153774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462770 RMS 0.000357770 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 = 0.014220410 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.41221 # 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 -1.664043 -1.560799 0.117824 2 6 0 -0.629500 -0.650654 0.375923 3 6 0 -0.874860 0.735334 0.279971 4 6 0 -2.143094 1.195921 -0.087201 5 6 0 -3.167271 0.282601 -0.354264 6 6 0 -2.927888 -1.091671 -0.248465 7 1 0 -1.483585 -2.630836 0.199162 8 1 0 -2.332450 2.265223 -0.174157 9 1 0 -4.152035 0.642114 -0.648009 10 1 0 -3.729311 -1.800006 -0.455562 11 8 0 1.357185 1.331388 -0.361237 12 6 0 0.743344 -1.100327 0.702483 13 1 0 1.020198 -0.858434 1.748153 14 1 0 0.882538 -2.192742 0.623399 15 6 0 0.277095 1.672755 0.513493 16 1 0 0.632373 1.650376 1.561596 17 1 0 0.058034 2.721969 0.229082 18 8 0 3.216475 -0.387162 0.139705 19 16 0 1.897118 -0.272013 -0.474214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401878 0.000000 3 C 2.433378 1.410804 0.000000 4 C 2.805535 2.432137 1.398347 0.000000 5 C 2.425012 2.800789 2.421233 1.398003 0.000000 6 C 1.396980 2.422178 2.798592 2.423836 1.398971 7 H 1.088191 2.163753 3.421721 3.893716 3.410160 8 H 3.894928 3.421251 2.161333 1.089415 2.158739 9 H 3.410194 3.889465 3.407303 2.158019 1.088712 10 H 2.156692 3.408989 3.888039 3.409890 2.159491 11 O 4.209759 2.901519 2.397593 3.513603 4.644428 12 C 2.519797 1.481063 2.483294 3.771986 4.280434 13 H 3.218142 2.155850 2.878697 4.194677 4.822552 14 H 2.672084 2.173831 3.432203 4.598091 4.846040 15 C 3.792156 2.497813 1.503426 2.538803 3.814340 16 H 4.203528 2.879736 2.179820 3.260104 4.469745 17 H 4.617362 3.445120 2.195359 2.697003 4.085756 18 O 5.019697 3.862220 4.244843 5.593087 6.437763 19 S 3.833191 2.692564 3.044241 4.316008 5.096079 6 7 8 9 10 6 C 0.000000 7 H 2.157640 0.000000 8 H 3.410103 4.983105 0.000000 9 H 2.159671 4.307032 2.483930 0.000000 10 H 1.089452 2.482383 4.307725 2.485897 0.000000 11 O 4.924001 4.907468 3.810571 5.559572 5.973857 12 C 3.792404 2.748637 4.642837 5.368860 4.672821 13 H 4.430380 3.436525 4.969180 5.894508 5.319844 14 H 4.061016 2.443448 5.553890 5.916064 4.752636 15 C 4.300529 4.660439 2.762898 4.693452 5.389845 16 H 4.844646 4.966113 3.490136 5.365584 5.915940 17 H 4.866994 5.570459 2.466907 4.777004 5.938096 18 O 6.196790 5.208471 6.158264 7.481633 7.112974 19 S 4.899335 4.176917 4.941340 6.120301 5.830250 11 12 13 14 15 11 O 0.000000 12 C 2.724250 0.000000 13 H 3.059151 1.108416 0.000000 14 H 3.689755 1.104084 1.750543 0.000000 15 C 1.431181 2.818349 2.912646 3.914168 0.000000 16 H 2.079517 2.883878 2.545455 3.963881 1.106907 17 H 1.992482 3.911995 4.006573 4.998968 1.108931 18 O 2.580952 2.634710 2.762758 2.990207 3.608730 19 S 1.695637 1.844428 2.460039 2.433789 2.717014 16 17 18 19 16 H 0.000000 17 H 1.803821 0.000000 18 O 3.584818 4.432881 0.000000 19 S 3.072406 3.583404 1.459746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381770 0.7066722 0.5804233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2257452859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770840283803E-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 -0.000226160 0.000021188 -0.000237185 2 6 -0.000049412 -0.000096945 -0.000478764 3 6 -0.000034210 -0.000074443 -0.000219615 4 6 -0.000107107 0.000022140 0.000299148 5 6 -0.000282970 0.000145278 0.000619221 6 6 -0.000300970 0.000111786 0.000362700 7 1 -0.000023491 0.000003565 -0.000038939 8 1 -0.000003696 0.000001314 0.000041391 9 1 -0.000014952 0.000014850 0.000095884 10 1 -0.000028753 0.000018886 0.000054211 11 8 -0.000125285 -0.000252259 -0.000734450 12 6 -0.000029987 -0.000312938 -0.000696485 13 1 -0.000020210 -0.000079097 -0.000071913 14 1 -0.000014970 0.000002469 -0.000104436 15 6 0.000052555 -0.000122144 -0.000377697 16 1 0.000016296 -0.000010591 -0.000036940 17 1 0.000004419 -0.000009693 -0.000029643 18 8 -0.000100561 0.000543179 0.001389687 19 16 0.001289465 0.000073456 0.000163824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389687 RMS 0.000339302 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 = 0.014970591 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.68141 # 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 -1.667546 -1.560706 0.113569 2 6 0 -0.630175 -0.652346 0.367408 3 6 0 -0.874947 0.733958 0.276326 4 6 0 -2.145163 1.196651 -0.081649 5 6 0 -3.172343 0.285211 -0.343134 6 6 0 -2.933568 -1.089571 -0.242277 7 1 0 -1.487653 -2.631146 0.190853 8 1 0 -2.333833 2.266356 -0.165095 9 1 0 -4.158897 0.646442 -0.628605 10 1 0 -3.737238 -1.796621 -0.444950 11 8 0 1.355205 1.328049 -0.371401 12 6 0 0.742417 -1.105849 0.689908 13 1 0 1.017177 -0.874210 1.738683 14 1 0 0.879660 -2.197890 0.601179 15 6 0 0.278167 1.670639 0.506673 16 1 0 0.636244 1.648199 1.553800 17 1 0 0.058964 2.719915 0.222635 18 8 0 3.216441 -0.379830 0.159197 19 16 0 1.905156 -0.271545 -0.473544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402031 0.000000 3 C 2.433143 1.410691 0.000000 4 C 2.805218 2.432208 1.398456 0.000000 5 C 2.424954 2.801161 2.421391 1.397926 0.000000 6 C 1.396928 2.422499 2.798594 2.423674 1.399003 7 H 1.088198 2.163813 3.421496 3.893405 3.410052 8 H 3.894611 3.421233 2.161353 1.089416 2.158641 9 H 3.410155 3.889830 3.407475 2.158012 1.088701 10 H 2.156670 3.409272 3.888031 3.409747 2.159513 11 O 4.209172 2.899921 2.397097 3.514797 4.646182 12 C 2.519322 1.481107 2.484312 3.772920 4.281071 13 H 3.212477 2.154852 2.881809 4.195530 4.819782 14 H 2.670585 2.173236 3.432187 4.597686 4.845229 15 C 3.792351 2.498148 1.503364 2.538369 3.814133 16 H 4.204615 2.881641 2.179788 3.258039 4.467822 17 H 4.616974 3.444999 2.195244 2.696497 4.085245 18 O 5.024926 3.861874 4.241898 5.593755 6.442917 19 S 3.843284 2.698168 3.049969 4.325998 5.109597 6 7 8 9 10 6 C 0.000000 7 H 2.157481 0.000000 8 H 3.409968 4.982794 0.000000 9 H 2.159727 4.306929 2.483912 0.000000 10 H 1.089441 2.482199 4.307627 2.485978 0.000000 11 O 4.924951 4.906445 3.812084 5.562020 5.975112 12 C 3.792374 2.747508 4.643932 5.369532 4.672513 13 H 4.424813 3.428816 4.971599 5.891364 5.312585 14 H 4.059618 2.441362 5.553666 5.915205 4.750910 15 C 4.300573 4.660817 2.762010 4.693120 5.389895 16 H 4.844052 4.968033 3.486844 5.362815 5.915162 17 H 4.866577 5.570178 2.466076 4.776426 5.937670 18 O 6.203832 5.215163 6.157354 7.487956 7.122215 19 S 4.912830 4.185724 4.950264 6.135102 5.844937 11 12 13 14 15 11 O 0.000000 12 C 2.725022 0.000000 13 H 3.068658 1.108639 0.000000 14 H 3.688402 1.104203 1.750702 0.000000 15 C 1.431220 2.820990 2.922369 3.916152 0.000000 16 H 2.079856 2.888315 2.557702 3.969779 1.106887 17 H 1.992589 3.914322 4.016753 5.000165 1.108922 18 O 2.581198 2.632404 2.752445 2.993533 3.599808 19 S 1.694574 1.844354 2.458792 2.432587 2.716615 16 17 18 19 16 H 0.000000 17 H 1.803837 0.000000 18 O 3.565843 4.425167 0.000000 19 S 3.066868 3.583563 1.459985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452431 0.7051348 0.5791596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1910763528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772568754667E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-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=2.21D-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 -0.000204138 0.000022176 -0.000237441 2 6 -0.000042440 -0.000087223 -0.000442826 3 6 -0.000029827 -0.000067381 -0.000189496 4 6 -0.000093495 0.000023869 0.000307262 5 6 -0.000253656 0.000137523 0.000587638 6 6 -0.000265640 0.000108749 0.000320989 7 1 -0.000021524 0.000004224 -0.000039129 8 1 -0.000002786 0.000000868 0.000042624 9 1 -0.000011946 0.000013494 0.000090842 10 1 -0.000025616 0.000017454 0.000047117 11 8 -0.000137366 -0.000259695 -0.000730744 12 6 -0.000024750 -0.000295479 -0.000650097 13 1 -0.000018949 -0.000074722 -0.000069038 14 1 -0.000014170 0.000004076 -0.000097869 15 6 0.000058468 -0.000115069 -0.000362861 16 1 0.000017839 -0.000009532 -0.000036809 17 1 0.000004858 -0.000009292 -0.000028627 18 8 -0.000138035 0.000535432 0.001315731 19 16 0.001203174 0.000050527 0.000172734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315731 RMS 0.000321673 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 = 0.015777060 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.95061 # 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 -1.670845 -1.560571 0.109094 2 6 0 -0.630783 -0.653988 0.359083 3 6 0 -0.874967 0.732629 0.273005 4 6 0 -2.147114 1.197424 -0.075692 5 6 0 -3.177142 0.287846 -0.331992 6 6 0 -2.938907 -1.087445 -0.236490 7 1 0 -1.491497 -2.631408 0.182098 8 1 0 -2.335143 2.267531 -0.155351 9 1 0 -4.165407 0.650782 -0.609219 10 1 0 -3.744673 -1.793223 -0.435182 11 8 0 1.352992 1.324458 -0.382016 12 6 0 0.741533 -1.111350 0.677508 13 1 0 1.014248 -0.889956 1.729259 14 1 0 0.876797 -2.202927 0.579144 15 6 0 0.279392 1.668552 0.499769 16 1 0 0.640641 1.646169 1.545781 17 1 0 0.060027 2.717863 0.216040 18 8 0 3.215929 -0.372214 0.178722 19 16 0 1.913015 -0.271212 -0.472794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402183 0.000000 3 C 2.432911 1.410582 0.000000 4 C 2.804909 2.432285 1.398564 0.000000 5 C 2.424898 2.801532 2.421542 1.397848 0.000000 6 C 1.396874 2.422815 2.798590 2.423513 1.399035 7 H 1.088204 2.163873 3.421275 3.893102 3.409946 8 H 3.894302 3.421221 2.161371 1.089417 2.158545 9 H 3.410116 3.890193 3.407641 2.158003 1.088690 10 H 2.156647 3.409550 3.888017 3.409604 2.159534 11 O 4.208108 2.898075 2.396480 3.515781 4.647492 12 C 2.518821 1.481156 2.485348 3.773861 4.281688 13 H 3.206928 2.153878 2.884890 4.196333 4.817024 14 H 2.669091 2.172657 3.432185 4.597307 4.844434 15 C 3.792530 2.498479 1.503302 2.537922 3.813896 16 H 4.205974 2.883659 2.179811 3.256090 4.466155 17 H 4.616531 3.444859 2.195134 2.695981 4.084677 18 O 5.029672 3.861232 4.238513 5.593810 6.447314 19 S 3.852933 2.703598 3.055611 4.335807 5.122701 6 7 8 9 10 6 C 0.000000 7 H 2.157321 0.000000 8 H 3.409835 4.982491 0.000000 9 H 2.159782 4.306825 2.483896 0.000000 10 H 1.089431 2.482013 4.307529 2.486054 0.000000 11 O 4.925328 4.904918 3.813543 5.564009 5.975697 12 C 3.792308 2.746349 4.645043 5.370180 4.672160 13 H 4.419345 3.421275 4.973922 5.888224 5.305472 14 H 4.058221 2.439274 5.553471 5.914362 4.749179 15 C 4.300586 4.661182 2.761114 4.692755 5.389909 16 H 4.843790 4.970243 3.483566 5.360309 5.914779 17 H 4.866083 5.569837 2.465273 4.775790 5.937149 18 O 6.210150 5.221478 6.155831 7.493430 7.130647 19 S 4.925771 4.194057 4.959116 6.149463 5.858956 11 12 13 14 15 11 O 0.000000 12 C 2.725736 0.000000 13 H 3.078288 1.108859 0.000000 14 H 3.686874 1.104315 1.750872 0.000000 15 C 1.431281 2.823654 2.932170 3.918105 0.000000 16 H 2.080227 2.892747 2.570053 3.975638 1.106862 17 H 1.992739 3.916667 4.027000 5.001314 1.108908 18 O 2.581406 2.630161 2.742193 2.997230 3.590410 19 S 1.693525 1.844288 2.457573 2.431429 2.716116 16 17 18 19 16 H 0.000000 17 H 1.803844 0.000000 18 O 3.546100 4.416977 0.000000 19 S 3.061034 3.583661 1.460226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520027 0.7037026 0.5780008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1618593760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774206680462E-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=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-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 -0.000185215 0.000022861 -0.000235005 2 6 -0.000036353 -0.000078882 -0.000410336 3 6 -0.000025441 -0.000061412 -0.000164795 4 6 -0.000080495 0.000024416 0.000310012 5 6 -0.000227142 0.000129594 0.000557118 6 6 -0.000235052 0.000105383 0.000285463 7 1 -0.000019866 0.000004833 -0.000038845 8 1 -0.000001839 0.000000333 0.000043103 9 1 -0.000009205 0.000012173 0.000086027 10 1 -0.000022866 0.000016223 0.000041162 11 8 -0.000142951 -0.000263417 -0.000717281 12 6 -0.000020122 -0.000279437 -0.000607332 13 1 -0.000017870 -0.000070671 -0.000066445 14 1 -0.000013405 0.000005612 -0.000091794 15 6 0.000062670 -0.000108321 -0.000348521 16 1 0.000018699 -0.000008470 -0.000036491 17 1 0.000005169 -0.000008927 -0.000027771 18 8 -0.000170592 0.000525877 0.001241315 19 16 0.001121876 0.000032232 0.000180414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241315 RMS 0.000304635 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 = 0.016665648 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 10.21982 # 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 -1.673971 -1.560399 0.104436 2 6 0 -0.631328 -0.655587 0.350921 3 6 0 -0.874913 0.731336 0.269950 4 6 0 -2.148937 1.198223 -0.069395 5 6 0 -3.181684 0.290495 -0.320838 6 6 0 -2.943947 -1.085298 -0.231044 7 1 0 -1.495161 -2.631627 0.172973 8 1 0 -2.336354 2.268730 -0.145035 9 1 0 -4.171585 0.655121 -0.589845 10 1 0 -3.751684 -1.789814 -0.426131 11 8 0 1.350616 1.320644 -0.392975 12 6 0 0.740687 -1.116845 0.665256 13 1 0 1.011392 -0.905706 1.719862 14 1 0 0.873949 -2.207864 0.557244 15 6 0 0.280749 1.666495 0.492777 16 1 0 0.645458 1.644304 1.537562 17 1 0 0.061207 2.715809 0.209263 18 8 0 3.214949 -0.364329 0.198242 19 16 0 1.920701 -0.270993 -0.471964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402335 0.000000 3 C 2.432681 1.410477 0.000000 4 C 2.804604 2.432368 1.398670 0.000000 5 C 2.424843 2.801901 2.421687 1.397769 0.000000 6 C 1.396820 2.423127 2.798582 2.423353 1.399067 7 H 1.088210 2.163933 3.421058 3.892804 3.409840 8 H 3.893997 3.421216 2.161389 1.089418 2.158449 9 H 3.410077 3.890555 3.407801 2.157993 1.088678 10 H 2.156622 3.409824 3.887999 3.409461 2.159554 11 O 4.206656 2.896027 2.395774 3.516612 4.648457 12 C 2.518300 1.481212 2.486403 3.774808 4.282287 13 H 3.201469 2.152926 2.887957 4.197099 4.814275 14 H 2.667610 2.172093 3.432193 4.596949 4.843654 15 C 3.792702 2.498815 1.503239 2.537458 3.813632 16 H 4.207579 2.885792 2.179879 3.254219 4.464690 17 H 4.616036 3.444704 2.195026 2.695451 4.084054 18 O 5.033977 3.860310 4.234689 5.593252 6.450981 19 S 3.862185 2.708857 3.061136 4.345412 5.135411 6 7 8 9 10 6 C 0.000000 7 H 2.157161 0.000000 8 H 3.409703 4.982192 0.000000 9 H 2.159836 4.306722 2.483881 0.000000 10 H 1.089422 2.481827 4.307430 2.486127 0.000000 11 O 4.925247 4.902978 3.814982 5.565643 5.975744 12 C 3.792213 2.745164 4.646167 5.370806 4.671767 13 H 4.413955 3.413866 4.976172 5.885081 5.298474 14 H 4.056831 2.437195 5.553299 5.913536 4.747448 15 C 4.300575 4.661543 2.760203 4.692359 5.389896 16 H 4.843812 4.972720 3.480264 5.358007 5.914736 17 H 4.865515 5.569441 2.464489 4.775096 5.936540 18 O 6.215793 5.227468 6.153682 7.498083 7.138334 19 S 4.938212 4.201982 4.967856 6.163403 5.872382 11 12 13 14 15 11 O 0.000000 12 C 2.726393 0.000000 13 H 3.088007 1.109078 0.000000 14 H 3.685172 1.104422 1.751054 0.000000 15 C 1.431358 2.826353 2.942072 3.920037 0.000000 16 H 2.080620 2.897227 2.582574 3.981510 1.106833 17 H 1.992926 3.919038 4.037342 5.002419 1.108892 18 O 2.581552 2.627995 2.732047 3.001297 3.580576 19 S 1.692497 1.844226 2.456381 2.430315 2.715516 16 17 18 19 16 H 0.000000 17 H 1.803843 0.000000 18 O 3.525715 4.408340 0.000000 19 S 3.054964 3.583682 1.460468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584630 0.7023673 0.5769384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1375353973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775756999246E-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 -0.000168881 0.000023295 -0.000230098 2 6 -0.000031064 -0.000071681 -0.000380786 3 6 -0.000021265 -0.000056290 -0.000144761 4 6 -0.000068189 0.000023949 0.000308048 5 6 -0.000203111 0.000121480 0.000527404 6 6 -0.000208438 0.000101631 0.000255381 7 1 -0.000018461 0.000005382 -0.000038127 8 1 -0.000000890 -0.000000257 0.000042914 9 1 -0.000006686 0.000010878 0.000081392 10 1 -0.000020429 0.000015138 0.000036204 11 8 -0.000143087 -0.000263554 -0.000695639 12 6 -0.000015987 -0.000264485 -0.000567815 13 1 -0.000016941 -0.000066899 -0.000064158 14 1 -0.000012669 0.000007152 -0.000086153 15 6 0.000065222 -0.000101772 -0.000334409 16 1 0.000018977 -0.000007412 -0.000035945 17 1 0.000005349 -0.000008579 -0.000027020 18 8 -0.000198637 0.000513759 0.001166693 19 16 0.001045186 0.000018263 0.000186873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166693 RMS 0.000287993 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 = 0.017663153 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.48904 # 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 -1.676952 -1.560195 0.099630 2 6 0 -0.631816 -0.657156 0.342893 3 6 0 -0.874780 0.730067 0.267103 4 6 0 -2.150627 1.199036 -0.062822 5 6 0 -3.185988 0.293150 -0.309670 6 6 0 -2.948728 -1.083136 -0.225875 7 1 0 -1.498683 -2.631805 0.163546 8 1 0 -2.337445 2.269938 -0.134250 9 1 0 -4.177454 0.659450 -0.570471 10 1 0 -3.758332 -1.786397 -0.417667 11 8 0 1.348140 1.316641 -0.404181 12 6 0 0.739876 -1.122343 0.653117 13 1 0 1.008592 -0.921496 1.710467 14 1 0 0.871113 -2.212708 0.535417 15 6 0 0.282221 1.664470 0.485692 16 1 0 0.650594 1.642620 1.529165 17 1 0 0.062484 2.713750 0.202277 18 8 0 3.213513 -0.356197 0.217728 19 16 0 1.928222 -0.270867 -0.471056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402486 0.000000 3 C 2.432453 1.410376 0.000000 4 C 2.804303 2.432456 1.398774 0.000000 5 C 2.424789 2.802270 2.421827 1.397690 0.000000 6 C 1.396765 2.423435 2.798570 2.423192 1.399098 7 H 1.088216 2.163993 3.420843 3.892508 3.409735 8 H 3.893696 3.421215 2.161406 1.089419 2.158354 9 H 3.410039 3.890917 3.407957 2.157982 1.088668 10 H 2.156597 3.410095 3.887978 3.409317 2.159573 11 O 4.204900 2.893824 2.395008 3.517346 4.649170 12 C 2.517760 1.481275 2.487477 3.775762 4.282871 13 H 3.196073 2.151993 2.891029 4.197842 4.811530 14 H 2.666143 2.171544 3.432209 4.596608 4.842888 15 C 3.792871 2.499160 1.503177 2.536976 3.813344 16 H 4.209402 2.888042 2.179982 3.252388 4.463379 17 H 4.615493 3.444536 2.194918 2.694901 4.083377 18 O 5.037877 3.859118 4.230431 5.592089 6.453945 19 S 3.871089 2.713950 3.066524 4.354800 5.147748 6 7 8 9 10 6 C 0.000000 7 H 2.157002 0.000000 8 H 3.409570 4.981897 0.000000 9 H 2.159888 4.306617 2.483867 0.000000 10 H 1.089413 2.481640 4.307331 2.486198 0.000000 11 O 4.924814 4.900708 3.816434 5.567022 5.975373 12 C 3.792092 2.743957 4.647303 5.371413 4.671341 13 H 4.408620 3.406545 4.978373 5.881934 5.291558 14 H 4.055451 2.435132 5.553145 5.912724 4.745722 15 C 4.300546 4.661908 2.759270 4.691934 5.389862 16 H 4.844072 4.975442 3.476903 5.355851 5.914977 17 H 4.864879 5.568995 2.463712 4.774344 5.935848 18 O 6.220807 5.233175 6.150903 7.501945 7.145336 19 S 4.950205 4.209564 4.976449 6.176945 5.885285 11 12 13 14 15 11 O 0.000000 12 C 2.726996 0.000000 13 H 3.097787 1.109296 0.000000 14 H 3.683300 1.104523 1.751248 0.000000 15 C 1.431448 2.829100 2.952103 3.921961 0.000000 16 H 2.081024 2.901802 2.595328 3.987445 1.106803 17 H 1.993143 3.921445 4.047812 5.003484 1.108872 18 O 2.581622 2.625914 2.722041 3.005727 3.570347 19 S 1.691493 1.844165 2.455215 2.429241 2.714814 16 17 18 19 16 H 0.000000 17 H 1.803837 0.000000 18 O 3.504810 4.399296 0.000000 19 S 3.048713 3.583615 1.460711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646311 0.7011210 0.5759638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1175483388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777221548774E-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=9.31D-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=6.64D-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 -0.000154714 0.000023517 -0.000222991 2 6 -0.000026471 -0.000065392 -0.000353699 3 6 -0.000017449 -0.000051822 -0.000128654 4 6 -0.000056647 0.000022640 0.000301991 5 6 -0.000181262 0.000113225 0.000498275 6 6 -0.000185107 0.000097450 0.000230002 7 1 -0.000017258 0.000005863 -0.000037026 8 1 0.000000037 -0.000000871 0.000042141 9 1 -0.000004355 0.000009603 0.000076894 10 1 -0.000018244 0.000014160 0.000032100 11 8 -0.000138775 -0.000260342 -0.000667318 12 6 -0.000012251 -0.000250334 -0.000531101 13 1 -0.000016141 -0.000063357 -0.000062183 14 1 -0.000011957 0.000008751 -0.000080879 15 6 0.000066238 -0.000095332 -0.000320284 16 1 0.000018773 -0.000006370 -0.000035151 17 1 0.000005404 -0.000008234 -0.000026320 18 8 -0.000222479 0.000498697 0.001092036 19 16 0.000972659 0.000008149 0.000192167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092036 RMS 0.000271605 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 = 0.018799497 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.75826 # 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 -1.679812 -1.559964 0.094710 2 6 0 -0.632250 -0.658700 0.334971 3 6 0 -0.874565 0.728813 0.264409 4 6 0 -2.152180 1.199851 -0.056028 5 6 0 -3.190071 0.295799 -0.298485 6 6 0 -2.953285 -1.080964 -0.220923 7 1 0 -1.502098 -2.631945 0.153886 8 1 0 -2.338401 2.271140 -0.123092 9 1 0 -4.183032 0.663758 -0.551087 10 1 0 -3.764677 -1.782975 -0.409667 11 8 0 1.345620 1.312480 -0.415549 12 6 0 0.739095 -1.127857 0.641054 13 1 0 1.005833 -0.937369 1.701044 14 1 0 0.868290 -2.217466 0.513595 15 6 0 0.283787 1.662481 0.478509 16 1 0 0.655960 1.641133 1.520611 17 1 0 0.063837 2.711684 0.195055 18 8 0 3.211630 -0.347845 0.237160 19 16 0 1.935588 -0.270814 -0.470070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402636 0.000000 3 C 2.432225 1.410279 0.000000 4 C 2.804004 2.432546 1.398877 0.000000 5 C 2.424736 2.802639 2.421966 1.397610 0.000000 6 C 1.396710 2.423742 2.798555 2.423030 1.399128 7 H 1.088222 2.164053 3.420630 3.892215 3.409630 8 H 3.893397 3.421219 2.161423 1.089420 2.158258 9 H 3.410001 3.891279 3.408111 2.157971 1.088657 10 H 2.156570 3.410364 3.887956 3.409173 2.159591 11 O 4.202920 2.891505 2.394209 3.518032 4.649714 12 C 2.517204 1.481345 2.488571 3.776721 4.283442 13 H 3.190709 2.151076 2.894128 4.198579 4.808787 14 H 2.664694 2.171008 3.432229 4.596277 4.842134 15 C 3.793043 2.499521 1.503115 2.536473 3.813034 16 H 4.211418 2.890408 2.180110 3.250565 4.462173 17 H 4.614906 3.444358 2.194809 2.694330 4.082647 18 O 5.041402 3.857669 4.225746 5.590330 6.456235 19 S 3.879691 2.718886 3.071755 4.363959 5.159736 6 7 8 9 10 6 C 0.000000 7 H 2.156842 0.000000 8 H 3.409436 4.981603 0.000000 9 H 2.159940 4.306513 2.483852 0.000000 10 H 1.089404 2.481452 4.307231 2.486267 0.000000 11 O 4.924128 4.898188 3.817928 5.568232 5.974698 12 C 3.791948 2.742729 4.648450 5.372004 4.670884 13 H 4.403316 3.399266 4.980553 5.878778 5.284688 14 H 4.054082 2.433089 5.553001 5.911925 4.744004 15 C 4.300503 4.662281 2.758308 4.691481 5.389813 16 H 4.844522 4.978388 3.473452 5.353787 5.915447 17 H 4.864179 5.568503 2.462935 4.773534 5.935079 18 O 6.225229 5.238634 6.147497 7.505046 7.151702 19 S 4.961804 4.216865 4.984868 6.190114 5.897737 11 12 13 14 15 11 O 0.000000 12 C 2.727550 0.000000 13 H 3.107610 1.109511 0.000000 14 H 3.681259 1.104619 1.751457 0.000000 15 C 1.431548 2.831910 2.962290 3.923883 0.000000 16 H 2.081432 2.906517 2.608379 3.993488 1.106772 17 H 1.993383 3.923896 4.058441 5.004510 1.108851 18 O 2.581608 2.623924 2.712201 3.010505 3.559765 19 S 1.690519 1.844103 2.454073 2.428204 2.714015 16 17 18 19 16 H 0.000000 17 H 1.803825 0.000000 18 O 3.483495 4.389885 0.000000 19 S 3.042335 3.583453 1.460956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705127 0.6999559 0.5750687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1013634034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778601384731E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142318 0.000023559 -0.000213960 2 6 -0.000022492 -0.000059831 -0.000328625 3 6 -0.000014109 -0.000047836 -0.000115780 4 6 -0.000045902 0.000020666 0.000292449 5 6 -0.000161329 0.000104864 0.000469546 6 6 -0.000164482 0.000092842 0.000208575 7 1 -0.000016214 0.000006272 -0.000035592 8 1 0.000000922 -0.000001487 0.000040864 9 1 -0.000002184 0.000008346 0.000072492 10 1 -0.000016260 0.000013252 0.000028717 11 8 -0.000130964 -0.000254084 -0.000633698 12 6 -0.000008827 -0.000236745 -0.000496735 13 1 -0.000015450 -0.000059993 -0.000060512 14 1 -0.000011266 0.000010448 -0.000075896 15 6 0.000065882 -0.000088951 -0.000305952 16 1 0.000018176 -0.000005358 -0.000034107 17 1 0.000005345 -0.000007882 -0.000025625 18 8 -0.000242391 0.000480575 0.001017474 19 16 0.000903864 0.000001343 0.000196362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017474 RMS 0.000255377 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 = 0.020109357 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.02748 # 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 -1.682572 -1.559711 0.089708 2 6 0 -0.632635 -0.660227 0.327127 3 6 0 -0.874268 0.727566 0.261820 4 6 0 -2.153595 1.200657 -0.049067 5 6 0 -3.193949 0.298433 -0.287278 6 6 0 -2.957649 -1.078788 -0.216129 7 1 0 -1.505436 -2.632050 0.144054 8 1 0 -2.339211 2.272323 -0.111649 9 1 0 -4.188340 0.668035 -0.531678 10 1 0 -3.770768 -1.779551 -0.402014 11 8 0 1.343108 1.308193 -0.427006 12 6 0 0.738342 -1.133396 0.629026 13 1 0 1.003102 -0.953364 1.691561 14 1 0 0.865477 -2.222141 0.491709 15 6 0 0.285431 1.660529 0.471222 16 1 0 0.661473 1.639852 1.511917 17 1 0 0.065249 2.709609 0.187580 18 8 0 3.209311 -0.339303 0.256525 19 16 0 1.942811 -0.270813 -0.469007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402786 0.000000 3 C 2.431998 1.410185 0.000000 4 C 2.803704 2.432639 1.398980 0.000000 5 C 2.424682 2.803008 2.422103 1.397530 0.000000 6 C 1.396655 2.424049 2.798540 2.422867 1.399157 7 H 1.088228 2.164112 3.420418 3.891921 3.409524 8 H 3.893098 3.421225 2.161438 1.089421 2.158162 9 H 3.409963 3.891641 3.408263 2.157959 1.088646 10 H 2.156543 3.410632 3.887933 3.409027 2.159608 11 O 4.200787 2.889110 2.393401 3.518712 4.650164 12 C 2.516632 1.481422 2.489685 3.777686 4.284001 13 H 3.185347 2.150173 2.897275 4.199325 4.806042 14 H 2.663263 2.170484 3.432249 4.595953 4.841390 15 C 3.793222 2.499903 1.503054 2.535947 3.812704 16 H 4.213601 2.892889 2.180254 3.248718 4.461030 17 H 4.614277 3.444171 2.194698 2.693734 4.081866 18 O 5.044576 3.855973 4.220646 5.587989 6.457877 19 S 3.888037 2.723673 3.076817 4.372885 5.171400 6 7 8 9 10 6 C 0.000000 7 H 2.156682 0.000000 8 H 3.409300 4.981309 0.000000 9 H 2.159991 4.306408 2.483836 0.000000 10 H 1.089396 2.481264 4.307128 2.486335 0.000000 11 O 4.923278 4.895491 3.819486 5.569352 5.973819 12 C 3.791784 2.741478 4.649608 5.372577 4.670399 13 H 4.398018 3.391980 4.982738 5.875611 5.277828 14 H 4.052726 2.431073 5.552862 5.911134 4.742298 15 C 4.300451 4.662668 2.757314 4.691000 5.389753 16 H 4.845121 4.981535 3.469884 5.351766 5.916097 17 H 4.863419 5.567968 2.462150 4.772670 5.934240 18 O 6.229097 5.243871 6.143472 7.507412 7.157478 19 S 4.973056 4.223943 4.993092 6.202934 5.909802 11 12 13 14 15 11 O 0.000000 12 C 2.728058 0.000000 13 H 3.117462 1.109725 0.000000 14 H 3.679053 1.104710 1.751679 0.000000 15 C 1.431654 2.834792 2.972661 3.925811 0.000000 16 H 2.081837 2.911410 2.621784 3.999679 1.106743 17 H 1.993642 3.926400 4.069263 5.005499 1.108830 18 O 2.581506 2.622027 2.702546 3.015618 3.548873 19 S 1.689577 1.844036 2.452954 2.427201 2.713120 16 17 18 19 16 H 0.000000 17 H 1.803810 0.000000 18 O 3.461870 4.380154 0.000000 19 S 3.035874 3.583192 1.461201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761121 0.6988651 0.5742454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0884808087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779897055924E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-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=6.96D-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=2.24D-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 -0.000131389 0.000023444 -0.000203300 2 6 -0.000019038 -0.000054819 -0.000305156 3 6 -0.000011288 -0.000044208 -0.000105485 4 6 -0.000036000 0.000018186 0.000279990 5 6 -0.000143076 0.000096477 0.000441043 6 6 -0.000146034 0.000087809 0.000190430 7 1 -0.000015293 0.000006609 -0.000033877 8 1 0.000001749 -0.000002083 0.000039177 9 1 -0.000000150 0.000007107 0.000068155 10 1 -0.000014437 0.000012387 0.000025918 11 8 -0.000120524 -0.000245136 -0.000596047 12 6 -0.000005663 -0.000223517 -0.000464259 13 1 -0.000014848 -0.000056761 -0.000059129 14 1 -0.000010591 0.000012272 -0.000071135 15 6 0.000064323 -0.000082602 -0.000291250 16 1 0.000017273 -0.000004389 -0.000032827 17 1 0.000005187 -0.000007525 -0.000024894 18 8 -0.000258555 0.000459462 0.000943156 19 16 0.000838356 -0.000002714 0.000199489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943156 RMS 0.000239256 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 = 0.021628308 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.29671 # 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 -1.685254 -1.559440 0.084653 2 6 0 -0.632976 -0.661742 0.319336 3 6 0 -0.873887 0.726320 0.259291 4 6 0 -2.154870 1.201445 -0.041984 5 6 0 -3.197637 0.301046 -0.276044 6 6 0 -2.961850 -1.076614 -0.211441 7 1 0 -1.508722 -2.632121 0.134106 8 1 0 -2.339867 2.273476 -0.099998 9 1 0 -4.193394 0.672272 -0.512233 10 1 0 -3.776647 -1.776132 -0.394599 11 8 0 1.340646 1.303812 -0.438490 12 6 0 0.737614 -1.138967 0.616996 13 1 0 1.000387 -0.969521 1.681985 14 1 0 0.862673 -2.226735 0.469689 15 6 0 0.287136 1.658617 0.463828 16 1 0 0.667063 1.638787 1.503099 17 1 0 0.066699 2.707527 0.179835 18 8 0 3.206563 -0.330602 0.275815 19 16 0 1.949903 -0.270846 -0.467868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402935 0.000000 3 C 2.431772 1.410093 0.000000 4 C 2.803402 2.432732 1.399081 0.000000 5 C 2.424627 2.803378 2.422242 1.397449 0.000000 6 C 1.396600 2.424355 2.798526 2.422702 1.399184 7 H 1.088234 2.164171 3.420207 3.891625 3.409417 8 H 3.892797 3.421232 2.161453 1.089422 2.158065 9 H 3.409924 3.892003 3.408416 2.157948 1.088635 10 H 2.156516 3.410899 3.887911 3.408879 2.159624 11 O 4.198567 2.886674 2.392604 3.519422 4.650585 12 C 2.516043 1.481506 2.490820 3.778657 4.284548 13 H 3.179959 2.149282 2.900489 4.200097 4.803293 14 H 2.661853 2.169970 3.432264 4.595627 4.840651 15 C 3.793414 2.500310 1.502993 2.535399 3.812355 16 H 4.215927 2.895484 2.180409 3.246823 4.459911 17 H 4.613611 3.443977 2.194583 2.693112 4.081037 18 O 5.047421 3.854038 4.215143 5.585081 6.458893 19 S 3.896167 2.728324 3.081702 4.381573 5.182762 6 7 8 9 10 6 C 0.000000 7 H 2.156522 0.000000 8 H 3.409162 4.981013 0.000000 9 H 2.160042 4.306302 2.483819 0.000000 10 H 1.089388 2.481074 4.307024 2.486402 0.000000 11 O 4.922342 4.892682 3.821126 5.570448 5.972827 12 C 3.791599 2.740204 4.650778 5.373136 4.669888 13 H 4.392705 3.384642 4.984956 5.872431 5.270946 14 H 4.051381 2.429088 5.552720 5.910349 4.740603 15 C 4.300393 4.663074 2.756282 4.690493 5.389687 16 H 4.845829 4.984861 3.466176 5.349744 5.916881 17 H 4.862604 5.567394 2.461354 4.771751 5.933335 18 O 6.232437 5.248903 6.138839 7.509071 7.162697 19 S 4.984007 4.230848 5.001102 6.215428 5.921539 11 12 13 14 15 11 O 0.000000 12 C 2.728528 0.000000 13 H 3.127336 1.109939 0.000000 14 H 3.676684 1.104798 1.751917 0.000000 15 C 1.431764 2.837757 2.983244 3.927752 0.000000 16 H 2.082232 2.916517 2.635597 4.006052 1.106717 17 H 1.993911 3.928963 4.080307 5.006448 1.108808 18 O 2.581314 2.620223 2.693092 3.021048 3.537711 19 S 1.688669 1.843965 2.451855 2.426228 2.712136 16 17 18 19 16 H 0.000000 17 H 1.803794 0.000000 18 O 3.440026 4.370147 0.000000 19 S 3.029371 3.582831 1.461448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814317 0.6978424 0.5734870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0784430669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781108827669E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121601 0.000023202 -0.000191303 2 6 -0.000016042 -0.000050246 -0.000282938 3 6 -0.000009051 -0.000040810 -0.000097185 4 6 -0.000026916 0.000015355 0.000265177 5 6 -0.000126305 0.000088100 0.000412642 6 6 -0.000129371 0.000082404 0.000174893 7 1 -0.000014465 0.000006873 -0.000031926 8 1 0.000002505 -0.000002647 0.000037143 9 1 0.000001757 0.000005891 0.000063860 10 1 -0.000012739 0.000011547 0.000023600 11 8 -0.000108262 -0.000233889 -0.000555482 12 6 -0.000002714 -0.000210508 -0.000433235 13 1 -0.000014317 -0.000053614 -0.000058015 14 1 -0.000009933 0.000014242 -0.000066525 15 6 0.000061756 -0.000076281 -0.000276064 16 1 0.000016142 -0.000003472 -0.000031333 17 1 0.000004946 -0.000007158 -0.000024094 18 8 -0.000271130 0.000435564 0.000869238 19 16 0.000775739 -0.000004554 0.000201548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869238 RMS 0.000223218 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 = 0.023402807 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.56594 # 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 -1.687871 -1.559155 0.079572 2 6 0 -0.633275 -0.663249 0.311577 3 6 0 -0.873423 0.725071 0.256783 4 6 0 -2.156007 1.202207 -0.034821 5 6 0 -3.201146 0.303629 -0.264780 6 6 0 -2.965909 -1.074447 -0.206811 7 1 0 -1.511977 -2.632163 0.124095 8 1 0 -2.340361 2.274590 -0.088211 9 1 0 -4.198209 0.676461 -0.492742 10 1 0 -3.782350 -1.772720 -0.387326 11 8 0 1.338272 1.299364 -0.449949 12 6 0 0.736907 -1.144576 0.604927 13 1 0 0.997680 -0.985878 1.672283 14 1 0 0.859876 -2.231245 0.447468 15 6 0 0.288886 1.656750 0.456326 16 1 0 0.672668 1.637944 1.494175 17 1 0 0.068170 2.705437 0.171810 18 8 0 3.203393 -0.321774 0.295025 19 16 0 1.956873 -0.270895 -0.466653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403085 0.000000 3 C 2.431546 1.410002 0.000000 4 C 2.803097 2.432824 1.399183 0.000000 5 C 2.424570 2.803748 2.422382 1.397368 0.000000 6 C 1.396544 2.424663 2.798514 2.422534 1.399210 7 H 1.088240 2.164229 3.419996 3.891326 3.409309 8 H 3.892492 3.421239 2.161467 1.089424 2.157966 9 H 3.409885 3.892365 3.408570 2.157936 1.088625 10 H 2.156489 3.411168 3.887891 3.408730 2.159639 11 O 4.196316 2.884228 2.391836 3.520193 4.651031 12 C 2.515437 1.481597 2.491977 3.779633 4.285085 13 H 3.174517 2.148400 2.903792 4.200912 4.800539 14 H 2.660464 2.169465 3.432272 4.595296 4.839915 15 C 3.793621 2.500746 1.502933 2.534825 3.811988 16 H 4.218375 2.898192 2.180567 3.244857 4.458784 17 H 4.612909 3.443778 2.194463 2.692464 4.080162 18 O 5.049950 3.851870 4.209249 5.581620 6.459306 19 S 3.904118 2.732846 3.086403 4.390022 5.193841 6 7 8 9 10 6 C 0.000000 7 H 2.156361 0.000000 8 H 3.409021 4.980715 0.000000 9 H 2.160092 4.306195 2.483800 0.000000 10 H 1.089380 2.480884 4.306916 2.486471 0.000000 11 O 4.921388 4.889821 3.822860 5.571575 5.971800 12 C 3.791396 2.738904 4.651959 5.373679 4.669349 13 H 4.387353 3.377205 4.987234 5.869238 5.264009 14 H 4.050048 2.427137 5.552569 5.909566 4.738923 15 C 4.300334 4.663503 2.755211 4.689959 5.389618 16 H 4.846613 4.988347 3.462312 5.347684 5.917758 17 H 4.861739 5.566787 2.460541 4.770782 5.932372 18 O 6.235274 5.253745 6.133611 7.510044 7.167389 19 S 4.994696 4.237628 5.008886 6.227615 5.932997 11 12 13 14 15 11 O 0.000000 12 C 2.728964 0.000000 13 H 3.137228 1.110151 0.000000 14 H 3.674155 1.104882 1.752170 0.000000 15 C 1.431876 2.840815 2.994064 3.929708 0.000000 16 H 2.082615 2.921867 2.649867 4.012638 1.106694 17 H 1.994188 3.931590 4.091603 5.007356 1.108788 18 O 2.581037 2.618510 2.683849 3.026779 3.526318 19 S 1.687797 1.843886 2.450775 2.425281 2.711067 16 17 18 19 16 H 0.000000 17 H 1.803776 0.000000 18 O 3.418044 4.359909 0.000000 19 S 3.022862 3.582372 1.461696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864716 0.6968825 0.5727873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708388467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782236854438E-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=9.26D-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=7.23D-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 -0.000112733 0.000022852 -0.000178242 2 6 -0.000013426 -0.000045998 -0.000261665 3 6 -0.000007393 -0.000037567 -0.000090348 4 6 -0.000018678 0.000012304 0.000248506 5 6 -0.000110844 0.000079818 0.000384266 6 6 -0.000114128 0.000076665 0.000161386 7 1 -0.000013702 0.000007069 -0.000029794 8 1 0.000003184 -0.000003166 0.000034839 9 1 0.000003551 0.000004702 0.000059583 10 1 -0.000011137 0.000010723 0.000021653 11 8 -0.000094877 -0.000220748 -0.000513001 12 6 0.000000065 -0.000197592 -0.000403298 13 1 -0.000013843 -0.000050512 -0.000057145 14 1 -0.000009288 0.000016368 -0.000062003 15 6 0.000058363 -0.000070004 -0.000260328 16 1 0.000014849 -0.000002618 -0.000029658 17 1 0.000004642 -0.000006784 -0.000023202 18 8 -0.000280300 0.000409191 0.000795844 19 16 0.000715696 -0.000004700 0.000202607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795844 RMS 0.000207272 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 = 0.025496496 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.83516 # 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 -1.690439 -1.558859 0.074491 2 6 0 -0.633537 -0.664751 0.303830 3 6 0 -0.872878 0.723814 0.254264 4 6 0 -2.157007 1.202936 -0.027615 5 6 0 -3.204487 0.306175 -0.253482 6 6 0 -2.969845 -1.072293 -0.202195 7 1 0 -1.515219 -2.632177 0.114070 8 1 0 -2.340691 2.275658 -0.076351 9 1 0 -4.202794 0.680592 -0.473200 10 1 0 -3.787908 -1.769324 -0.380108 11 8 0 1.336015 1.294877 -0.461341 12 6 0 0.736221 -1.150228 0.592786 13 1 0 0.994972 -1.002471 1.662422 14 1 0 0.857087 -2.235667 0.424982 15 6 0 0.290669 1.654929 0.448714 16 1 0 0.678235 1.637328 1.485157 17 1 0 0.069646 2.703342 0.163499 18 8 0 3.199807 -0.312852 0.314153 19 16 0 1.963732 -0.270945 -0.465361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403234 0.000000 3 C 2.431321 1.409913 0.000000 4 C 2.802788 2.432914 1.399285 0.000000 5 C 2.424512 2.804118 2.422525 1.397287 0.000000 6 C 1.396489 2.424971 2.798504 2.422364 1.399235 7 H 1.088247 2.164287 3.419786 3.891023 3.409198 8 H 3.892184 3.421245 2.161480 1.089425 2.157865 9 H 3.409843 3.892727 3.408726 2.157924 1.088614 10 H 2.156462 3.411438 3.887874 3.408579 2.159655 11 O 4.194085 2.881799 2.391112 3.521048 4.651548 12 C 2.514814 1.481695 2.493157 3.780614 4.285611 13 H 3.168994 2.147526 2.907204 4.201787 4.797780 14 H 2.659098 2.168966 3.432266 4.594953 4.839179 15 C 3.793846 2.501213 1.502874 2.534227 3.811606 16 H 4.220925 2.901008 2.180724 3.242803 4.457619 17 H 4.612177 3.443575 2.194338 2.691789 4.079244 18 O 5.052175 3.849476 4.202978 5.577622 6.459132 19 S 3.911921 2.737251 3.090916 4.398231 5.204656 6 7 8 9 10 6 C 0.000000 7 H 2.156200 0.000000 8 H 3.408877 4.980412 0.000000 9 H 2.160142 4.306087 2.483778 0.000000 10 H 1.089372 2.480694 4.306806 2.486541 0.000000 11 O 4.920476 4.886961 3.824698 5.572782 5.970805 12 C 3.791173 2.737576 4.653152 5.374207 4.668784 13 H 4.381945 3.369628 4.989599 5.866034 5.256988 14 H 4.048728 2.425226 5.552402 5.908781 4.737258 15 C 4.300276 4.663958 2.754097 4.689400 5.389550 16 H 4.847441 4.991973 3.458277 5.345554 5.918692 17 H 4.860829 5.566148 2.459708 4.769764 5.931355 18 O 6.237625 5.258400 6.127804 7.510350 7.171573 19 S 5.005157 4.244321 5.016430 6.239513 5.944221 11 12 13 14 15 11 O 0.000000 12 C 2.729373 0.000000 13 H 3.147139 1.110362 0.000000 14 H 3.671468 1.104963 1.752439 0.000000 15 C 1.431987 2.843973 3.005147 3.931683 0.000000 16 H 2.082980 2.927483 2.664636 4.019459 1.106676 17 H 1.994465 3.934287 4.103175 5.008218 1.108768 18 O 2.580678 2.616886 2.674827 3.032794 3.514733 19 S 1.686962 1.843800 2.449711 2.424357 2.709920 16 17 18 19 16 H 0.000000 17 H 1.803759 0.000000 18 O 3.395995 4.349486 0.000000 19 S 3.016377 3.581817 1.461944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912306 0.6959809 0.5721408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653052193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783281308436E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-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 -0.000104526 0.000022426 -0.000164387 2 6 -0.000011142 -0.000042037 -0.000241072 3 6 -0.000006318 -0.000034386 -0.000084538 4 6 -0.000011264 0.000009158 0.000230476 5 6 -0.000096563 0.000071661 0.000355859 6 6 -0.000100065 0.000070682 0.000149389 7 1 -0.000012981 0.000007199 -0.000027526 8 1 0.000003779 -0.000003633 0.000032327 9 1 0.000005239 0.000003547 0.000055304 10 1 -0.000009606 0.000009906 0.000019985 11 8 -0.000080995 -0.000206109 -0.000469445 12 6 0.000002703 -0.000184673 -0.000374120 13 1 -0.000013418 -0.000047426 -0.000056497 14 1 -0.000008655 0.000018654 -0.000057512 15 6 0.000054341 -0.000063798 -0.000244023 16 1 0.000013450 -0.000001838 -0.000027834 17 1 0.000004289 -0.000006407 -0.000022203 18 8 -0.000286174 0.000380725 0.000723154 19 16 0.000657906 -0.000003649 0.000202664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723154 RMS 0.000191438 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 = 0.027988280 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.10439 # 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 -1.692967 -1.558555 0.069432 2 6 0 -0.633764 -0.666249 0.296081 3 6 0 -0.872254 0.722549 0.251706 4 6 0 -2.157870 1.203626 -0.020399 5 6 0 -3.207668 0.308677 -0.242151 6 6 0 -2.973674 -1.070157 -0.197554 7 1 0 -1.518461 -2.632167 0.104075 8 1 0 -2.340854 2.276672 -0.064473 9 1 0 -4.207160 0.684659 -0.453604 10 1 0 -3.793341 -1.765949 -0.372870 11 8 0 1.333903 1.290375 -0.472630 12 6 0 0.735552 -1.155927 0.580542 13 1 0 0.992259 -1.019332 1.652369 14 1 0 0.854303 -2.239993 0.402173 15 6 0 0.292473 1.653160 0.440992 16 1 0 0.683719 1.636944 1.476061 17 1 0 0.071112 2.701244 0.154900 18 8 0 3.195809 -0.303868 0.333196 19 16 0 1.970488 -0.270982 -0.463994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403385 0.000000 3 C 2.431096 1.409825 0.000000 4 C 2.802472 2.433001 1.399388 0.000000 5 C 2.424450 2.804488 2.422673 1.397205 0.000000 6 C 1.396433 2.425282 2.798499 2.422191 1.399259 7 H 1.088254 2.164344 3.419576 3.890713 3.409085 8 H 3.891870 3.421248 2.161494 1.089428 2.157763 9 H 3.409800 3.893088 3.408885 2.157911 1.088604 10 H 2.156436 3.411709 3.887861 3.408427 2.159670 11 O 4.191919 2.879412 2.390443 3.522005 4.652174 12 C 2.514170 1.481800 2.494362 3.781602 4.286126 13 H 3.163368 2.146658 2.910741 4.202739 4.795019 14 H 2.657755 2.168472 3.432243 4.594592 4.838438 15 C 3.794093 2.501714 1.502816 2.533603 3.811208 16 H 4.223560 2.903931 2.180875 3.240646 4.456393 17 H 4.611417 3.443369 2.194207 2.691087 4.078286 18 O 5.054102 3.846860 4.196344 5.573101 6.458386 19 S 3.919604 2.741547 3.095240 4.406199 5.215220 6 7 8 9 10 6 C 0.000000 7 H 2.156039 0.000000 8 H 3.408730 4.980105 0.000000 9 H 2.160191 4.305978 2.483753 0.000000 10 H 1.089365 2.480503 4.306694 2.486612 0.000000 11 O 4.919655 4.884149 3.826645 5.574104 5.969900 12 C 3.790930 2.736217 4.654358 5.374720 4.668190 13 H 4.376463 3.361870 4.992077 5.862821 5.249858 14 H 4.047419 2.423360 5.552212 5.907991 4.735611 15 C 4.300223 4.664443 2.752939 4.688816 5.389486 16 H 4.848289 4.995723 3.454061 5.343328 5.919653 17 H 4.859878 5.565483 2.458854 4.768700 5.930291 18 O 6.239505 5.262871 6.121435 7.510006 7.175265 19 S 5.015417 4.250960 5.023726 6.251135 5.955246 11 12 13 14 15 11 O 0.000000 12 C 2.729760 0.000000 13 H 3.157070 1.110573 0.000000 14 H 3.668624 1.105042 1.752723 0.000000 15 C 1.432095 2.847238 3.016513 3.933676 0.000000 16 H 2.083325 2.933388 2.679940 4.026534 1.106663 17 H 1.994740 3.937057 4.115046 5.009028 1.108751 18 O 2.580245 2.615348 2.666034 3.039077 3.502990 19 S 1.686165 1.843705 2.448663 2.423452 2.708700 16 17 18 19 16 H 0.000000 17 H 1.803742 0.000000 18 O 3.373942 4.338919 0.000000 19 S 3.009945 3.581171 1.462192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957054 0.6951340 0.5715431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615271246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784242469641E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=9.30D-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 -0.000096873 0.000021927 -0.000150010 2 6 -0.000009144 -0.000038253 -0.000220988 3 6 -0.000005775 -0.000031257 -0.000079356 4 6 -0.000004700 0.000005999 0.000211492 5 6 -0.000083329 0.000063748 0.000327414 6 6 -0.000086924 0.000064488 0.000138439 7 1 -0.000012287 0.000007267 -0.000025159 8 1 0.000004283 -0.000004040 0.000029663 9 1 0.000006814 0.000002432 0.000051032 10 1 -0.000008133 0.000009094 0.000018517 11 8 -0.000067115 -0.000190409 -0.000425574 12 6 0.000005257 -0.000171741 -0.000345404 13 1 -0.000013028 -0.000044312 -0.000056045 14 1 -0.000008039 0.000021099 -0.000053005 15 6 0.000049825 -0.000057683 -0.000227131 16 1 0.000012004 -0.000001138 -0.000025893 17 1 0.000003907 -0.000006030 -0.000021089 18 8 -0.000288931 0.000350588 0.000651281 19 16 0.000602187 -0.000001779 0.000201816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651281 RMS 0.000175757 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 = 0.030982583 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.37362 # 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 -1.695464 -1.558247 0.064419 2 6 0 -0.633960 -0.667744 0.288316 3 6 0 -0.871552 0.721272 0.249085 4 6 0 -2.158600 1.204275 -0.013201 5 6 0 -3.210695 0.311131 -0.230786 6 6 0 -2.977408 -1.068046 -0.192857 7 1 0 -1.521712 -2.632136 0.094152 8 1 0 -2.340849 2.277629 -0.052628 9 1 0 -4.211312 0.688653 -0.433956 10 1 0 -3.798669 -1.762601 -0.365545 11 8 0 1.331956 1.285883 -0.483787 12 6 0 0.734901 -1.161672 0.568165 13 1 0 0.989539 -1.036489 1.642096 14 1 0 0.851526 -2.244215 0.378987 15 6 0 0.294286 1.651446 0.433162 16 1 0 0.689085 1.636794 1.466897 17 1 0 0.072554 2.699145 0.146014 18 8 0 3.191404 -0.294855 0.352154 19 16 0 1.977148 -0.270994 -0.462551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403537 0.000000 3 C 2.430872 1.409736 0.000000 4 C 2.802150 2.433084 1.399492 0.000000 5 C 2.424385 2.804858 2.422825 1.397123 0.000000 6 C 1.396376 2.425596 2.798500 2.422016 1.399282 7 H 1.088261 2.164402 3.419365 3.890398 3.408969 8 H 3.891551 3.421248 2.161507 1.089430 2.157658 9 H 3.409755 3.893448 3.409048 2.157899 1.088593 10 H 2.156409 3.411983 3.887855 3.408273 2.159685 11 O 4.189854 2.877086 2.389839 3.523080 4.652937 12 C 2.513505 1.481911 2.495592 3.782597 4.286630 13 H 3.157616 2.145796 2.914423 4.203785 4.792257 14 H 2.656438 2.167983 3.432198 4.594208 4.837691 15 C 3.794365 2.502252 1.502759 2.532954 3.810796 16 H 4.226264 2.906957 2.181017 3.238375 4.455086 17 H 4.610633 3.443161 2.194070 2.690360 4.077292 18 O 5.055733 3.844026 4.189362 5.568072 6.457083 19 S 3.927187 2.745741 3.099372 4.413926 5.225543 6 7 8 9 10 6 C 0.000000 7 H 2.155876 0.000000 8 H 3.408579 4.979791 0.000000 9 H 2.160241 4.305867 2.483725 0.000000 10 H 1.089357 2.480312 4.306579 2.486685 0.000000 11 O 4.918967 4.881424 3.828701 5.575570 5.969133 12 C 3.790667 2.734822 4.655579 5.375219 4.667568 13 H 4.370894 3.353892 4.994692 5.859604 5.242594 14 H 4.046123 2.421542 5.551993 5.907192 4.733983 15 C 4.300176 4.664959 2.751733 4.688207 5.389428 16 H 4.849135 4.999581 3.449656 5.340983 5.920614 17 H 4.858892 5.564794 2.457976 4.767594 5.929186 18 O 6.240922 5.267154 6.114519 7.509026 7.178475 19 S 5.025499 4.257572 5.030766 6.262489 5.966101 11 12 13 14 15 11 O 0.000000 12 C 2.730128 0.000000 13 H 3.167023 1.110782 0.000000 14 H 3.665622 1.105120 1.753024 0.000000 15 C 1.432198 2.850613 3.028182 3.935686 0.000000 16 H 2.083648 2.939597 2.695813 4.033877 1.106656 17 H 1.995007 3.939902 4.127237 5.009779 1.108736 18 O 2.579744 2.613894 2.657477 3.045613 3.491123 19 S 1.685404 1.843600 2.447629 2.422563 2.707415 16 17 18 19 16 H 0.000000 17 H 1.803728 0.000000 18 O 3.351943 4.328251 0.000000 19 S 3.003586 3.580441 1.462441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998914 0.6943386 0.5709903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592348473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000127 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785120787341E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=4.47D-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 -0.000089605 0.000021384 -0.000135325 2 6 -0.000007389 -0.000034652 -0.000201239 3 6 -0.000005729 -0.000028122 -0.000074480 4 6 0.000001040 0.000002919 0.000191926 5 6 -0.000071078 0.000056097 0.000298963 6 6 -0.000074559 0.000058180 0.000128147 7 1 -0.000011604 0.000007283 -0.000022741 8 1 0.000004696 -0.000004388 0.000026920 9 1 0.000008287 0.000001365 0.000046759 10 1 -0.000006697 0.000008292 0.000017169 11 8 -0.000053680 -0.000173966 -0.000381958 12 6 0.000007700 -0.000158758 -0.000316927 13 1 -0.000012670 -0.000041150 -0.000055776 14 1 -0.000007435 0.000023706 -0.000048430 15 6 0.000044989 -0.000051706 -0.000209729 16 1 0.000010543 -0.000000526 -0.000023873 17 1 0.000003511 -0.000005660 -0.000019855 18 8 -0.000288697 0.000319236 0.000580432 19 16 0.000548378 0.000000464 0.000200015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580432 RMS 0.000160274 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 = 0.034620143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.64285 # 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 -1.697936 -1.557936 0.059470 2 6 0 -0.634125 -0.669236 0.280528 3 6 0 -0.870775 0.719985 0.246383 4 6 0 -2.159198 1.204878 -0.006046 5 6 0 -3.213573 0.313531 -0.219389 6 6 0 -2.981053 -1.065964 -0.188076 7 1 0 -1.524979 -2.632085 0.084338 8 1 0 -2.340677 2.278525 -0.040860 9 1 0 -4.215256 0.692569 -0.414260 10 1 0 -3.803902 -1.759289 -0.358081 11 8 0 1.330189 1.281419 -0.494790 12 6 0 0.734266 -1.167464 0.555634 13 1 0 0.986809 -1.053968 1.631571 14 1 0 0.848753 -2.248320 0.355379 15 6 0 0.296100 1.649790 0.425228 16 1 0 0.694301 1.636882 1.457678 17 1 0 0.073961 2.697050 0.136842 18 8 0 3.186596 -0.285841 0.371025 19 16 0 1.983717 -0.270971 -0.461031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403691 0.000000 3 C 2.430649 1.409647 0.000000 4 C 2.801820 2.433161 1.399598 0.000000 5 C 2.424316 2.805227 2.422984 1.397040 0.000000 6 C 1.396318 2.425912 2.798506 2.421839 1.399304 7 H 1.088268 2.164459 3.419153 3.890075 3.408850 8 H 3.891224 3.421244 2.161520 1.089434 2.157550 9 H 3.409706 3.893808 3.409215 2.157886 1.088583 10 H 2.156382 3.412260 3.887854 3.408118 2.159701 11 O 4.187921 2.874840 2.389308 3.524280 4.653862 12 C 2.512818 1.482029 2.496849 3.783599 4.287125 13 H 3.151720 2.144939 2.918265 4.204941 4.789500 14 H 2.655149 2.167495 3.432126 4.593797 4.836934 15 C 3.794663 2.502826 1.502705 2.532278 3.810371 16 H 4.229025 2.910083 2.181147 3.235981 4.453683 17 H 4.609828 3.442951 2.193926 2.689608 4.076265 18 O 5.057069 3.840976 4.182043 5.562548 6.455231 19 S 3.934688 2.749840 3.103313 4.421412 5.235633 6 7 8 9 10 6 C 0.000000 7 H 2.155713 0.000000 8 H 3.408425 4.979471 0.000000 9 H 2.160290 4.305754 2.483693 0.000000 10 H 1.089350 2.480121 4.306461 2.486761 0.000000 11 O 4.918444 4.878820 3.830866 5.577203 5.968542 12 C 3.790383 2.733390 4.656814 5.375703 4.666916 13 H 4.365224 3.345662 4.997469 5.856389 5.235179 14 H 4.044839 2.419781 5.551738 5.906383 4.732375 15 C 4.300139 4.665510 2.750480 4.687573 5.389380 16 H 4.849960 5.003533 3.445057 5.338504 5.921553 17 H 4.857875 5.564085 2.457074 4.766448 5.928046 18 O 6.241882 5.271242 6.107076 7.507421 7.181206 19 S 5.035420 4.264180 5.037545 6.273584 5.976807 11 12 13 14 15 11 O 0.000000 12 C 2.730484 0.000000 13 H 3.177004 1.110991 0.000000 14 H 3.662461 1.105196 1.753340 0.000000 15 C 1.432295 2.854105 3.040172 3.937710 0.000000 16 H 2.083948 2.946122 2.712282 4.041498 1.106655 17 H 1.995265 3.942823 4.139764 5.010463 1.108723 18 O 2.579184 2.612521 2.649162 3.052389 3.479163 19 S 1.684681 1.843484 2.446608 2.421689 2.706072 16 17 18 19 16 H 0.000000 17 H 1.803715 0.000000 18 O 3.330047 4.317521 0.000000 19 S 2.997322 3.579632 1.462688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037833 0.6935927 0.5704793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582030465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785916918219E-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=9.18D-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=4.50D-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 -0.000082625 0.000020812 -0.000120592 2 6 -0.000005823 -0.000031196 -0.000181734 3 6 -0.000006142 -0.000024984 -0.000069682 4 6 0.000005968 -0.000000011 0.000172132 5 6 -0.000059731 0.000048771 0.000270548 6 6 -0.000062858 0.000051828 0.000118216 7 1 -0.000010921 0.000007247 -0.000020309 8 1 0.000005017 -0.000004676 0.000024145 9 1 0.000009649 0.000000353 0.000042488 10 1 -0.000005295 0.000007506 0.000015893 11 8 -0.000041036 -0.000157137 -0.000339106 12 6 0.000010042 -0.000145736 -0.000288480 13 1 -0.000012337 -0.000037919 -0.000055662 14 1 -0.000006848 0.000026460 -0.000043757 15 6 0.000039971 -0.000045907 -0.000191869 16 1 0.000009102 -0.000000002 -0.000021803 17 1 0.000003112 -0.000005300 -0.000018504 18 8 -0.000285564 0.000287122 0.000510800 19 16 0.000496320 0.000002770 0.000197274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510800 RMS 0.000145042 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 = 0.039080582 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.91208 # 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 -1.700386 -1.557626 0.054605 2 6 0 -0.634262 -0.670724 0.272710 3 6 0 -0.869927 0.718687 0.243587 4 6 0 -2.159666 1.205433 0.001045 5 6 0 -3.216305 0.315873 -0.207964 6 6 0 -2.984616 -1.063916 -0.183187 7 1 0 -1.528265 -2.632017 0.074668 8 1 0 -2.340340 2.279359 -0.029204 9 1 0 -4.218993 0.696401 -0.394522 10 1 0 -3.809048 -1.756019 -0.350431 11 8 0 1.328616 1.277002 -0.505622 12 6 0 0.733647 -1.173301 0.542925 13 1 0 0.984069 -1.071790 1.620768 14 1 0 0.845985 -2.252293 0.331306 15 6 0 0.297907 1.648197 0.417190 16 1 0 0.699345 1.637209 1.448415 17 1 0 0.075321 2.694960 0.127389 18 8 0 3.181389 -0.276856 0.389809 19 16 0 1.990199 -0.270904 -0.459433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403846 0.000000 3 C 2.430427 1.409556 0.000000 4 C 2.801482 2.433233 1.399705 0.000000 5 C 2.424243 2.805595 2.423148 1.396957 0.000000 6 C 1.396260 2.426232 2.798521 2.421659 1.399326 7 H 1.088276 2.164516 3.418941 3.889744 3.408727 8 H 3.890889 3.421234 2.161533 1.089438 2.157439 9 H 3.409654 3.894166 3.409388 2.157873 1.088572 10 H 2.156356 3.412541 3.887861 3.407961 2.159718 11 O 4.186147 2.872687 2.388854 3.525613 4.654963 12 C 2.512106 1.482152 2.498133 3.784609 4.287609 13 H 3.145664 2.144087 2.922282 4.206223 4.786754 14 H 2.653890 2.167008 3.432021 4.593351 4.836165 15 C 3.794989 2.503439 1.502652 2.531577 3.809933 16 H 4.231830 2.913305 2.181263 3.233458 4.452172 17 H 4.609005 3.442740 2.193776 2.688832 4.075208 18 O 5.058108 3.837713 4.174403 5.556544 6.452840 19 S 3.942120 2.753850 3.107064 4.428656 5.245496 6 7 8 9 10 6 C 0.000000 7 H 2.155548 0.000000 8 H 3.408268 4.979143 0.000000 9 H 2.160340 4.305639 2.483656 0.000000 10 H 1.089342 2.479930 4.306340 2.486839 0.000000 11 O 4.918113 4.876366 3.833136 5.579015 5.968157 12 C 3.790076 2.731916 4.658067 5.376173 4.666232 13 H 4.359446 3.337148 5.000430 5.853183 5.227597 14 H 4.043568 2.418082 5.551441 5.905559 4.730792 15 C 4.300112 4.666097 2.749178 4.686916 5.389342 16 H 4.850749 5.007567 3.440262 5.335878 5.922454 17 H 4.856833 5.563359 2.456148 4.765266 5.926876 18 O 6.242387 5.275124 6.099122 7.505202 7.183459 19 S 5.045192 4.270798 5.044056 6.284422 5.987380 11 12 13 14 15 11 O 0.000000 12 C 2.730829 0.000000 13 H 3.187016 1.111198 0.000000 14 H 3.659140 1.105271 1.753672 0.000000 15 C 1.432386 2.857714 3.052498 3.939744 0.000000 16 H 2.084224 2.952974 2.729367 4.049402 1.106660 17 H 1.995509 3.945822 4.152639 5.011070 1.108713 18 O 2.578572 2.611226 2.641097 3.059393 3.467138 19 S 1.683995 1.843358 2.445599 2.420826 2.704675 16 17 18 19 16 H 0.000000 17 H 1.803706 0.000000 18 O 3.308297 4.306764 0.000000 19 S 2.991167 3.578753 1.462935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073746 0.6928943 0.5700077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582458257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 -0.000161 -0.000277 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786631748040E-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=9.52D-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=7.65D-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 -0.000075850 0.000020232 -0.000106011 2 6 -0.000004425 -0.000027896 -0.000162417 3 6 -0.000006963 -0.000021822 -0.000064774 4 6 0.000010113 -0.000002746 0.000152416 5 6 -0.000049250 0.000041810 0.000242249 6 6 -0.000051747 0.000045510 0.000108375 7 1 -0.000010232 0.000007166 -0.000017895 8 1 0.000005247 -0.000004905 0.000021378 9 1 0.000010897 -0.000000598 0.000038232 10 1 -0.000003921 0.000006738 0.000014645 11 8 -0.000029445 -0.000140233 -0.000297424 12 6 0.000012296 -0.000132700 -0.000259940 13 1 -0.000012025 -0.000034603 -0.000055685 14 1 -0.000006278 0.000029349 -0.000038954 15 6 0.000034883 -0.000040328 -0.000173632 16 1 0.000007707 0.000000429 -0.000019715 17 1 0.000002724 -0.000004953 -0.000017044 18 8 -0.000279691 0.000254688 0.000442552 19 16 0.000445960 0.000004860 0.000193642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445960 RMS 0.000130123 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 = 0.044632167 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.18131 # 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 -1.702816 -1.557318 0.049841 2 6 0 -0.634373 -0.672207 0.264859 3 6 0 -0.869010 0.717379 0.240686 4 6 0 -2.160007 1.205939 0.008055 5 6 0 -3.218893 0.318153 -0.196515 6 6 0 -2.988098 -1.061908 -0.178172 7 1 0 -1.531573 -2.631936 0.065171 8 1 0 -2.339841 2.280127 -0.017693 9 1 0 -4.222526 0.700143 -0.374755 10 1 0 -3.814111 -1.752799 -0.342560 11 8 0 1.327245 1.272649 -0.516268 12 6 0 0.733043 -1.179181 0.530022 13 1 0 0.981321 -1.089971 1.609660 14 1 0 0.843222 -2.256119 0.306735 15 6 0 0.299699 1.646670 0.409055 16 1 0 0.704198 1.637778 1.439116 17 1 0 0.076626 2.692881 0.117661 18 8 0 3.175784 -0.267925 0.408501 19 16 0 1.996597 -0.270787 -0.457759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404003 0.000000 3 C 2.430206 1.409464 0.000000 4 C 2.801136 2.433298 1.399815 0.000000 5 C 2.424165 2.805963 2.423320 1.396873 0.000000 6 C 1.396200 2.426555 2.798543 2.421476 1.399347 7 H 1.088284 2.164574 3.418729 3.889406 3.408600 8 H 3.890547 3.421218 2.161547 1.089442 2.157326 9 H 3.409598 3.894522 3.409566 2.157860 1.088561 10 H 2.156330 3.412825 3.887876 3.407803 2.159735 11 O 4.184551 2.870639 2.388481 3.527080 4.656252 12 C 2.511368 1.482282 2.499446 3.785629 4.288084 13 H 3.139433 2.143241 2.926487 4.207646 4.784023 14 H 2.652663 2.166522 3.431878 4.592868 4.835382 15 C 3.795345 2.504091 1.502601 2.530849 3.809484 16 H 4.234671 2.916621 2.181364 3.230803 4.450544 17 H 4.608167 3.442528 2.193620 2.688036 4.074124 18 O 5.058844 3.834237 4.166455 5.550072 6.449917 19 S 3.949491 2.757774 3.110627 4.435658 5.255134 6 7 8 9 10 6 C 0.000000 7 H 2.155382 0.000000 8 H 3.408107 4.978808 0.000000 9 H 2.160389 4.305522 2.483616 0.000000 10 H 1.089335 2.479739 4.306218 2.486919 0.000000 11 O 4.917993 4.874084 3.835506 5.581017 5.968003 12 C 3.789748 2.730397 4.659337 5.376630 4.665517 13 H 4.353553 3.328323 5.003594 5.849995 5.219834 14 H 4.042313 2.416452 5.551096 5.904720 4.729235 15 C 4.300098 4.666721 2.747827 4.686235 5.389318 16 H 4.851492 5.011671 3.435269 5.333095 5.923301 17 H 4.855769 5.562619 2.455198 4.764052 5.925682 18 O 6.242439 5.278790 6.090676 7.502376 7.185233 19 S 5.054823 4.277437 5.050298 6.295005 5.997830 11 12 13 14 15 11 O 0.000000 12 C 2.731167 0.000000 13 H 3.197063 1.111404 0.000000 14 H 3.655655 1.105346 1.754020 0.000000 15 C 1.432468 2.861443 3.065170 3.941782 0.000000 16 H 2.084475 2.960159 2.747089 4.057591 1.106673 17 H 1.995738 3.948897 4.165873 5.011588 1.108706 18 O 2.577919 2.610007 2.633289 3.066613 3.455075 19 S 1.683345 1.843221 2.444600 2.419973 2.703233 16 17 18 19 16 H 0.000000 17 H 1.803699 0.000000 18 O 3.286732 4.296014 0.000000 19 S 2.985138 3.577809 1.463180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106590 0.6922424 0.5695735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592146811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000120 -0.000162 -0.000286 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787266401574E-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=9.61D-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 -0.000069255 0.000019650 -0.000091775 2 6 -0.000003159 -0.000024726 -0.000143264 3 6 -0.000008131 -0.000018664 -0.000059612 4 6 0.000013487 -0.000005248 0.000133019 5 6 -0.000039594 0.000035270 0.000214171 6 6 -0.000041168 0.000039283 0.000098436 7 1 -0.000009534 0.000007047 -0.000015536 8 1 0.000005390 -0.000005078 0.000018655 9 1 0.000012028 -0.000001484 0.000034004 10 1 -0.000002576 0.000005997 0.000013387 11 8 -0.000019091 -0.000123525 -0.000257234 12 6 0.000014455 -0.000119691 -0.000231216 13 1 -0.000011733 -0.000031189 -0.000055827 14 1 -0.000005724 0.000032358 -0.000034001 15 6 0.000029819 -0.000035014 -0.000155114 16 1 0.000006380 0.000000768 -0.000017633 17 1 0.000002355 -0.000004626 -0.000015485 18 8 -0.000271224 0.000222352 0.000375875 19 16 0.000397274 0.000006519 0.000189150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397274 RMS 0.000115585 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 = 0.051656893 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.45054 # 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 -1.705225 -1.557014 0.045191 2 6 0 -0.634456 -0.673682 0.256975 3 6 0 -0.868027 0.716064 0.237674 4 6 0 -2.160223 1.206395 0.014968 5 6 0 -3.221338 0.320368 -0.185049 6 6 0 -2.991501 -1.059943 -0.173018 7 1 0 -1.534899 -2.631843 0.055876 8 1 0 -2.339182 2.280832 -0.006353 9 1 0 -4.225855 0.703791 -0.354970 10 1 0 -3.819089 -1.749635 -0.334440 11 8 0 1.326082 1.268373 -0.526721 12 6 0 0.732455 -1.185099 0.516911 13 1 0 0.978567 -1.108525 1.598224 14 1 0 0.840463 -2.259779 0.281638 15 6 0 0.301472 1.645214 0.400824 16 1 0 0.708845 1.638590 1.429789 17 1 0 0.077869 2.690813 0.107664 18 8 0 3.169786 -0.259074 0.427101 19 16 0 2.002912 -0.270614 -0.456007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404163 0.000000 3 C 2.429987 1.409369 0.000000 4 C 2.800780 2.433356 1.399927 0.000000 5 C 2.424082 2.806328 2.423498 1.396788 0.000000 6 C 1.396138 2.426881 2.798574 2.421291 1.399367 7 H 1.088293 2.164632 3.418516 3.889058 3.408470 8 H 3.890196 3.421196 2.161561 1.089447 2.157209 9 H 3.409538 3.894876 3.409749 2.157846 1.088551 10 H 2.156303 3.413112 3.887899 3.407644 2.159754 11 O 4.183147 2.868705 2.388192 3.528682 4.657734 12 C 2.510603 1.482418 2.500788 3.786659 4.288550 13 H 3.133017 2.142401 2.930892 4.209223 4.781318 14 H 2.651474 2.166033 3.431693 4.592342 4.834582 15 C 3.795731 2.504782 1.502553 2.530097 3.809023 16 H 4.237539 2.920027 2.181449 3.228013 4.448793 17 H 4.607317 3.442315 2.193458 2.687219 4.073016 18 O 5.059273 3.830549 4.158210 5.543145 6.446468 19 S 3.956805 2.761615 3.114004 4.442418 5.264548 6 7 8 9 10 6 C 0.000000 7 H 2.155215 0.000000 8 H 3.407943 4.978465 0.000000 9 H 2.160439 4.305403 2.483571 0.000000 10 H 1.089327 2.479549 4.306092 2.487003 0.000000 11 O 4.918098 4.871993 3.837971 5.583213 5.968093 12 C 3.789396 2.728830 4.660627 5.377074 4.664768 13 H 4.347540 3.319164 5.006982 5.846834 5.211883 14 H 4.041073 2.414901 5.550697 5.903864 4.727709 15 C 4.300098 4.667383 2.746427 4.685530 5.389308 16 H 4.852179 5.015838 3.430081 5.330149 5.924084 17 H 4.854688 5.561867 2.454225 4.762807 5.924468 18 O 6.242035 5.282225 6.081755 7.498951 7.186522 19 S 5.064315 4.284102 5.056269 6.305333 6.008160 11 12 13 14 15 11 O 0.000000 12 C 2.731499 0.000000 13 H 3.207148 1.111608 0.000000 14 H 3.652003 1.105421 1.754383 0.000000 15 C 1.432542 2.865292 3.078198 3.943817 0.000000 16 H 2.084700 2.967681 2.765459 4.066062 1.106691 17 H 1.995950 3.952046 4.179473 5.012004 1.108701 18 O 2.577230 2.608864 2.625745 3.074041 3.442998 19 S 1.682730 1.843072 2.443613 2.419129 2.701751 16 17 18 19 16 H 0.000000 17 H 1.803696 0.000000 18 O 3.265386 4.285304 0.000000 19 S 2.979245 3.576810 1.463424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136299 0.6916363 0.5691753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609951984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787822245245E-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=4.22D-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 -0.000062798 0.000019082 -0.000078046 2 6 -0.000002008 -0.000021711 -0.000124286 3 6 -0.000009601 -0.000015504 -0.000054123 4 6 0.000016138 -0.000007492 0.000114159 5 6 -0.000030750 0.000029164 0.000186424 6 6 -0.000031114 0.000033224 0.000088261 7 1 -0.000008824 0.000006895 -0.000013259 8 1 0.000005450 -0.000005198 0.000016007 9 1 0.000013039 -0.000002300 0.000029822 10 1 -0.000001261 0.000005287 0.000012096 11 8 -0.000010100 -0.000107250 -0.000218779 12 6 0.000016516 -0.000106768 -0.000202270 13 1 -0.000011459 -0.000027668 -0.000056071 14 1 -0.000005190 0.000035468 -0.000028885 15 6 0.000024862 -0.000030003 -0.000136422 16 1 0.000005134 0.000001014 -0.000015582 17 1 0.000002013 -0.000004323 -0.000013839 18 8 -0.000260332 0.000190498 0.000310953 19 16 0.000350284 0.000007586 0.000183839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350284 RMS 0.000101509 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 = 0.060725375 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.71977 # 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 -1.707613 -1.556716 0.040671 2 6 0 -0.634514 -0.675148 0.249058 3 6 0 -0.866981 0.714743 0.234547 4 6 0 -2.160318 1.206801 0.021774 5 6 0 -3.223640 0.322514 -0.173571 6 6 0 -2.994823 -1.058026 -0.167714 7 1 0 -1.538242 -2.631740 0.046806 8 1 0 -2.338370 2.281472 0.004794 9 1 0 -4.228980 0.707341 -0.335180 10 1 0 -3.823982 -1.746534 -0.326052 11 8 0 1.325130 1.264185 -0.536972 12 6 0 0.731884 -1.191051 0.503581 13 1 0 0.975810 -1.127460 1.586438 14 1 0 0.837709 -2.263256 0.255993 15 6 0 0.303220 1.643833 0.392504 16 1 0 0.713278 1.639649 1.420443 17 1 0 0.079043 2.688762 0.097405 18 8 0 3.163399 -0.250324 0.445605 19 16 0 2.009144 -0.270384 -0.454177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404326 0.000000 3 C 2.429769 1.409272 0.000000 4 C 2.800415 2.433407 1.400041 0.000000 5 C 2.423993 2.806691 2.423684 1.396702 0.000000 6 C 1.396075 2.427211 2.798614 2.421105 1.399387 7 H 1.088302 2.164690 3.418302 3.888702 3.408335 8 H 3.889836 3.421168 2.161576 1.089453 2.157089 9 H 3.409473 3.895227 3.409939 2.157832 1.088540 10 H 2.156277 3.413404 3.887932 3.407485 2.159774 11 O 4.181948 2.866890 2.387986 3.530417 4.659412 12 C 2.509809 1.482559 2.502159 3.787699 4.289007 13 H 3.126407 2.141568 2.935507 4.210968 4.778644 14 H 2.650326 2.165543 3.431458 4.591767 4.833765 15 C 3.796150 2.505513 1.502507 2.529320 3.808551 16 H 4.240429 2.923520 2.181517 3.225088 4.446914 17 H 4.606457 3.442100 2.193289 2.686385 4.071888 18 O 5.059386 3.826649 4.149682 5.535776 6.442498 19 S 3.964065 2.765375 3.117196 4.448935 5.273736 6 7 8 9 10 6 C 0.000000 7 H 2.155046 0.000000 8 H 3.407776 4.978114 0.000000 9 H 2.160489 4.305281 2.483521 0.000000 10 H 1.089320 2.479359 4.305965 2.487089 0.000000 11 O 4.918436 4.870105 3.840523 5.585601 5.968440 12 C 3.789020 2.727214 4.661937 5.377507 4.663986 13 H 4.341405 3.309650 5.010609 5.843711 5.203736 14 H 4.039853 2.413438 5.550237 5.902988 4.726218 15 C 4.300114 4.668084 2.744977 4.684803 5.389314 16 H 4.852804 5.020058 3.424698 5.327038 5.924796 17 H 4.853593 5.561107 2.453232 4.761536 5.923240 18 O 6.241173 5.285414 6.072377 7.494933 7.187321 19 S 5.073670 4.290796 5.061966 6.315402 6.018371 11 12 13 14 15 11 O 0.000000 12 C 2.731826 0.000000 13 H 3.217275 1.111810 0.000000 14 H 3.648179 1.105497 1.754761 0.000000 15 C 1.432606 2.869261 3.091588 3.945840 0.000000 16 H 2.084900 2.975540 2.784487 4.074812 1.106717 17 H 1.996143 3.955266 4.193443 5.012305 1.108700 18 O 2.576514 2.607795 2.618475 3.081668 3.430929 19 S 1.682150 1.842911 2.442635 2.418293 2.700235 16 17 18 19 16 H 0.000000 17 H 1.803697 0.000000 18 O 3.244287 4.274661 0.000000 19 S 2.973498 3.575762 1.463664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162812 0.6910754 0.5688124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635036205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788300884052E-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=9.77D-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=9.32D-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 -0.000056469 0.000018536 -0.000064969 2 6 -0.000000958 -0.000018865 -0.000105525 3 6 -0.000011323 -0.000012361 -0.000048271 4 6 0.000018107 -0.000009464 0.000096014 5 6 -0.000022706 0.000023510 0.000159125 6 6 -0.000021592 0.000027394 0.000077766 7 1 -0.000008106 0.000006718 -0.000011085 8 1 0.000005431 -0.000005270 0.000013463 9 1 0.000013928 -0.000003044 0.000025706 10 1 0.000000017 0.000004614 0.000010756 11 8 -0.000002540 -0.000091596 -0.000182239 12 6 0.000018476 -0.000093997 -0.000173102 13 1 -0.000011203 -0.000024038 -0.000056401 14 1 -0.000004676 0.000038656 -0.000023597 15 6 0.000020079 -0.000025331 -0.000117664 16 1 0.000003979 0.000001167 -0.000013581 17 1 0.000001705 -0.000004047 -0.000012119 18 8 -0.000247190 0.000159465 0.000247967 19 16 0.000305042 0.000007954 0.000177755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305042 RMS 0.000087991 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 = 0.072721078 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 13.98900 # 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 -1.709978 -1.556424 0.036290 2 6 0 -0.634546 -0.676601 0.241112 3 6 0 -0.865875 0.713420 0.231304 4 6 0 -2.160295 1.207158 0.028462 5 6 0 -3.225799 0.324591 -0.162088 6 6 0 -2.998061 -1.056161 -0.162253 7 1 0 -1.541595 -2.631629 0.037981 8 1 0 -2.337408 2.282049 0.015733 9 1 0 -4.231900 0.710789 -0.315402 10 1 0 -3.828782 -1.743502 -0.317385 11 8 0 1.324390 1.260095 -0.547019 12 6 0 0.731328 -1.197029 0.490024 13 1 0 0.973054 -1.146782 1.574280 14 1 0 0.834960 -2.266527 0.229784 15 6 0 0.304939 1.642529 0.384099 16 1 0 0.717490 1.640954 1.411082 17 1 0 0.080143 2.686730 0.086891 18 8 0 3.156625 -0.241695 0.464008 19 16 0 2.015292 -0.270093 -0.452268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404491 0.000000 3 C 2.429554 1.409172 0.000000 4 C 2.800042 2.433450 1.400159 0.000000 5 C 2.423899 2.807053 2.423878 1.396615 0.000000 6 C 1.396009 2.427544 2.798664 2.420917 1.399407 7 H 1.088311 2.164748 3.418088 3.888337 3.408197 8 H 3.889468 3.421132 2.161592 1.089459 2.156965 9 H 3.409404 3.895577 3.410135 2.157817 1.088529 10 H 2.156251 3.413699 3.887974 3.407324 2.159795 11 O 4.180959 2.865200 2.387865 3.532281 4.661283 12 C 2.508987 1.482706 2.503559 3.788752 4.289456 13 H 3.119596 2.140744 2.940339 4.212892 4.776010 14 H 2.649225 2.165050 3.431169 4.591140 4.832930 15 C 3.796599 2.506281 1.502464 2.528518 3.808069 16 H 4.243333 2.927096 2.181568 3.222028 4.444907 17 H 4.605588 3.441883 2.193116 2.685536 4.070742 18 O 5.059177 3.822539 4.140881 5.527975 6.438012 19 S 3.971268 2.769055 3.120206 4.455209 5.282696 6 7 8 9 10 6 C 0.000000 7 H 2.154875 0.000000 8 H 3.407607 4.977755 0.000000 9 H 2.160538 4.305158 2.483467 0.000000 10 H 1.089313 2.479169 4.305836 2.487178 0.000000 11 O 4.919011 4.868430 3.843155 5.588179 5.969046 12 C 3.788622 2.725546 4.663269 5.377929 4.663170 13 H 4.335148 3.299764 5.014490 5.840635 5.195392 14 H 4.038654 2.412074 5.549709 5.902094 4.724768 15 C 4.300144 4.668824 2.743479 4.684053 5.389336 16 H 4.853363 5.024325 3.419123 5.323760 5.925431 17 H 4.852488 5.560339 2.452220 4.760241 5.922000 18 O 6.239849 5.288341 6.062559 7.490327 7.187622 19 S 5.082885 4.297516 5.067390 6.325209 6.028460 11 12 13 14 15 11 O 0.000000 12 C 2.732149 0.000000 13 H 3.227445 1.112010 0.000000 14 H 3.644177 1.105572 1.755155 0.000000 15 C 1.432661 2.873347 3.105345 3.947842 0.000000 16 H 2.085076 2.983737 2.804178 4.083830 1.106750 17 H 1.996317 3.958553 4.207782 5.012476 1.108702 18 O 2.575778 2.606799 2.611487 3.089488 3.418888 19 S 1.681605 1.842739 2.441667 2.417463 2.698692 16 17 18 19 16 H 0.000000 17 H 1.803703 0.000000 18 O 3.223460 4.264109 0.000000 19 S 2.967905 3.574674 1.463902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186073 0.6905596 0.5684839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666826558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788704155298E-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=9.84D-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=7.75D-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 -0.000050287 0.000018015 -0.000052660 2 6 0.000000001 -0.000016198 -0.000087027 3 6 -0.000013243 -0.000009258 -0.000042047 4 6 0.000019436 -0.000011159 0.000078711 5 6 -0.000015458 0.000018318 0.000132386 6 6 -0.000012612 0.000021842 0.000066925 7 1 -0.000007381 0.000006519 -0.000009038 8 1 0.000005343 -0.000005298 0.000011032 9 1 0.000014693 -0.000003715 0.000021698 10 1 0.000001253 0.000003984 0.000009351 11 8 0.000003594 -0.000076756 -0.000147735 12 6 0.000020342 -0.000081438 -0.000143774 13 1 -0.000010971 -0.000020297 -0.000056802 14 1 -0.000004179 0.000041901 -0.000018137 15 6 0.000015526 -0.000021036 -0.000098962 16 1 0.000002920 0.000001225 -0.000011645 17 1 0.000001434 -0.000003801 -0.000010337 18 8 -0.000231957 0.000129545 0.000187124 19 16 0.000261547 0.000007606 0.000170937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261547 RMS 0.000075150 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 = 0.089088385 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 14.25823 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001360 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 -14.25823 2 -0.07510 -13.98900 3 -0.07505 -13.71977 4 -0.07500 -13.45054 5 -0.07494 -13.18131 6 -0.07486 -12.91208 7 -0.07478 -12.64285 8 -0.07470 -12.37362 9 -0.07460 -12.10439 10 -0.07450 -11.83516 11 -0.07438 -11.56594 12 -0.07426 -11.29671 13 -0.07413 -11.02748 14 -0.07399 -10.75826 15 -0.07385 -10.48904 16 -0.07369 -10.21982 17 -0.07353 -9.95061 18 -0.07336 -9.68141 19 -0.07317 -9.41221 20 -0.07298 -9.14303 21 -0.07278 -8.87385 22 -0.07256 -8.60468 23 -0.07233 -8.33552 24 -0.07209 -8.06638 25 -0.07183 -7.79725 26 -0.07155 -7.52816 27 -0.07125 -7.25911 28 -0.07092 -6.99015 29 -0.07055 -6.72128 30 -0.07014 -6.45248 31 -0.06966 -6.18371 32 -0.06911 -5.91489 33 -0.06845 -5.64602 34 -0.06766 -5.37715 35 -0.06674 -5.10837 36 -0.06562 -4.83985 37 -0.06426 -4.57165 38 -0.06253 -4.30347 39 -0.06030 -4.03534 40 -0.05742 -3.76732 41 -0.05367 -3.49890 42 -0.04899 -3.23002 43 -0.04347 -2.96093 44 -0.03735 -2.69176 45 -0.03091 -2.42257 46 -0.02447 -2.15336 47 -0.01835 -1.88415 48 -0.01287 -1.61494 49 -0.00830 -1.34574 50 -0.00479 -1.07655 51 -0.00238 -0.80737 52 -0.00092 -0.53823 53 -0.00020 -0.26913 54 0.00000 0.00000 55 -0.00015 0.26913 56 -0.00050 0.53827 57 -0.00098 0.80744 58 -0.00151 1.07662 59 -0.00207 1.34581 60 -0.00262 1.61500 61 -0.00315 1.88420 62 -0.00365 2.15340 63 -0.00411 2.42260 64 -0.00455 2.69180 65 -0.00494 2.96101 66 -0.00531 3.23022 67 -0.00564 3.49944 68 -0.00595 3.76865 69 -0.00623 4.03787 70 -0.00649 4.30709 71 -0.00673 4.57632 72 -0.00695 4.84554 73 -0.00716 5.11477 74 -0.00735 5.38399 75 -0.00752 5.65322 76 -0.00768 5.92245 77 -0.00784 6.19168 78 -0.00798 6.46091 79 -0.00811 6.73014 80 -0.00823 6.99937 81 -0.00835 7.26860 82 -0.00846 7.53783 83 -0.00856 7.80705 84 -0.00865 8.07627 85 -0.00874 8.34549 86 -0.00882 8.61471 87 -0.00890 8.88392 88 -0.00897 9.15312 89 -0.00904 9.42233 90 -0.00910 9.69154 91 -0.00917 9.96074 92 -0.00922 10.22995 93 -0.00928 10.49916 94 -0.00933 10.76837 95 -0.00938 11.03758 96 -0.00943 11.30679 97 -0.00948 11.57600 98 -0.00952 11.84521 99 -0.00956 12.11441 -------------------------------------------------------------------------- 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 -1.709978 -1.556424 0.036290 2 6 0 -0.634546 -0.676601 0.241112 3 6 0 -0.865875 0.713420 0.231304 4 6 0 -2.160295 1.207158 0.028462 5 6 0 -3.225799 0.324591 -0.162088 6 6 0 -2.998061 -1.056161 -0.162253 7 1 0 -1.541595 -2.631629 0.037981 8 1 0 -2.337408 2.282049 0.015733 9 1 0 -4.231900 0.710789 -0.315402 10 1 0 -3.828782 -1.743502 -0.317385 11 8 0 1.324390 1.260095 -0.547019 12 6 0 0.731328 -1.197029 0.490024 13 1 0 0.973054 -1.146782 1.574280 14 1 0 0.834960 -2.266527 0.229784 15 6 0 0.304939 1.642529 0.384099 16 1 0 0.717490 1.640954 1.411082 17 1 0 0.080143 2.686730 0.086891 18 8 0 3.156625 -0.241695 0.464008 19 16 0 2.015292 -0.270093 -0.452268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404491 0.000000 3 C 2.429554 1.409172 0.000000 4 C 2.800042 2.433450 1.400159 0.000000 5 C 2.423899 2.807053 2.423878 1.396615 0.000000 6 C 1.396009 2.427544 2.798664 2.420917 1.399407 7 H 1.088311 2.164748 3.418088 3.888337 3.408197 8 H 3.889468 3.421132 2.161592 1.089459 2.156965 9 H 3.409404 3.895577 3.410135 2.157817 1.088529 10 H 2.156251 3.413699 3.887974 3.407324 2.159795 11 O 4.180959 2.865200 2.387865 3.532281 4.661283 12 C 2.508987 1.482706 2.503559 3.788752 4.289456 13 H 3.119596 2.140744 2.940339 4.212892 4.776010 14 H 2.649225 2.165050 3.431169 4.591140 4.832930 15 C 3.796599 2.506281 1.502464 2.528518 3.808069 16 H 4.243333 2.927096 2.181568 3.222028 4.444907 17 H 4.605588 3.441883 2.193116 2.685536 4.070742 18 O 5.059177 3.822539 4.140881 5.527975 6.438012 19 S 3.971268 2.769055 3.120206 4.455209 5.282696 6 7 8 9 10 6 C 0.000000 7 H 2.154875 0.000000 8 H 3.407607 4.977755 0.000000 9 H 2.160538 4.305158 2.483467 0.000000 10 H 1.089313 2.479169 4.305836 2.487178 0.000000 11 O 4.919011 4.868430 3.843155 5.588179 5.969046 12 C 3.788622 2.725546 4.663269 5.377929 4.663170 13 H 4.335148 3.299764 5.014490 5.840635 5.195392 14 H 4.038654 2.412074 5.549709 5.902094 4.724768 15 C 4.300144 4.668824 2.743479 4.684053 5.389336 16 H 4.853363 5.024325 3.419123 5.323760 5.925431 17 H 4.852488 5.560339 2.452220 4.760241 5.922000 18 O 6.239849 5.288341 6.062559 7.490327 7.187622 19 S 5.082885 4.297516 5.067390 6.325209 6.028460 11 12 13 14 15 11 O 0.000000 12 C 2.732149 0.000000 13 H 3.227445 1.112010 0.000000 14 H 3.644177 1.105572 1.755155 0.000000 15 C 1.432661 2.873347 3.105345 3.947842 0.000000 16 H 2.085076 2.983737 2.804178 4.083830 1.106750 17 H 1.996317 3.958553 4.207782 5.012476 1.108702 18 O 2.575778 2.606799 2.611487 3.089488 3.418888 19 S 1.681605 1.842739 2.441667 2.417463 2.698692 16 17 18 19 16 H 0.000000 17 H 1.803703 0.000000 18 O 3.223460 4.264109 0.000000 19 S 2.967905 3.574674 1.463902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186073 0.6905596 0.5684839 ********************************************************************** 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 -0.62150 -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 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 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 4.206673 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.907027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123428 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110837 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.846066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850884 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848978 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853985 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562166 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.611401 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.792098 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810685 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.018013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863610 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845720 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.699594 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.779396 Mulliken charges: 1 1 C -0.206673 2 C 0.092973 3 C -0.102355 4 C -0.123428 5 C -0.167084 6 C -0.110837 7 H 0.153934 8 H 0.149116 9 H 0.151022 10 H 0.146015 11 O -0.562166 12 C -0.611401 13 H 0.207902 14 H 0.189315 15 C -0.018013 16 H 0.136390 17 H 0.154280 18 O -0.699594 19 S 1.220604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052739 2 C 0.092973 3 C -0.102355 4 C 0.025688 5 C -0.016062 6 C 0.035178 11 O -0.562166 12 C -0.214184 15 C 0.272657 18 O -0.699594 19 S 1.220604 APT charges: 1 1 C -0.206673 2 C 0.092973 3 C -0.102355 4 C -0.123428 5 C -0.167084 6 C -0.110837 7 H 0.153934 8 H 0.149116 9 H 0.151022 10 H 0.146015 11 O -0.562166 12 C -0.611401 13 H 0.207902 14 H 0.189315 15 C -0.018013 16 H 0.136390 17 H 0.154280 18 O -0.699594 19 S 1.220604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052739 2 C 0.092973 3 C -0.102355 4 C 0.025688 5 C -0.016062 6 C 0.035178 11 O -0.562166 12 C -0.214184 15 C 0.272657 18 O -0.699594 19 S 1.220604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0455 Y= -0.9982 Z= -0.6127 Tot= 4.2117 N-N= 3.410666826558D+02 E-N=-6.103375220886D+02 KE=-3.436848184382D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.397 -5.619 95.100 11.359 -2.438 30.588 This type of calculation cannot be archived. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 11 minutes 43.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 23:02:40 2017.