Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040833/Gau-79844.inp" -scrdir="/home/scan-user-1/run/10040833/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 79845. 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.482462.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 -2.6935 0.10836 0. C -2.69351 -1.3515 0.00002 C -1.54791 -2.03516 0.58651 C -0.49671 -1.34558 1.09172 C -0.4967 0.10241 1.09171 C -1.54788 0.792 0.58648 C -3.83461 0.79171 -0.34568 C -3.83467 -2.03482 -0.34561 H -1.56566 -3.1249 0.58636 H 0.37003 -1.85342 1.51354 H 0.37006 0.61024 1.51353 H -1.56561 1.88175 0.58632 H -3.95095 1.84409 -0.11328 H -3.95102 -3.0872 -0.11322 S -5.16038 -0.62159 1.01578 O -4.77146 -0.62146 2.38556 O -6.47527 -0.62159 0.46469 H -4.52708 0.47071 -1.11808 H -4.52707 -1.71383 -1.11808 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 -2.693498 0.108359 0.000000 2 6 0 -2.693511 -1.351502 0.000023 3 6 0 -1.547907 -2.035158 0.586505 4 6 0 -0.496712 -1.345580 1.091722 5 6 0 -0.496699 0.102408 1.091711 6 6 0 -1.547877 0.792000 0.586481 7 6 0 -3.834613 0.791705 -0.345675 8 6 0 -3.834673 -2.034816 -0.345611 9 1 0 -1.565659 -3.124905 0.586359 10 1 0 0.370035 -1.853418 1.513543 11 1 0 0.370056 0.610235 1.513530 12 1 0 -1.565607 1.881748 0.586317 13 1 0 -3.950945 1.844093 -0.113282 14 1 0 -3.951019 -3.087205 -0.113216 15 16 0 -5.160376 -0.621588 1.015778 16 8 0 -4.771459 -0.621458 2.385557 17 8 0 -6.475266 -0.621595 0.464687 18 1 0 -4.527080 0.470708 -1.118075 19 1 0 -4.527074 -1.713829 -1.118082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459861 0.000000 3 C 2.500206 1.457311 0.000000 4 C 2.851607 2.453114 1.354907 0.000000 5 C 2.453119 2.851600 2.435048 1.447988 0.000000 6 C 1.457317 2.500202 2.827158 2.435049 1.354906 7 C 1.374262 2.452541 3.753550 4.216121 3.699038 8 C 2.452535 1.374275 2.469441 3.699048 4.216123 9 H 3.474167 2.181925 1.089892 2.136361 3.437093 10 H 3.940129 3.453690 2.137973 1.089533 2.180464 11 H 3.453696 3.940122 3.396478 2.180463 1.089534 12 H 2.181929 3.474164 3.916946 3.437094 2.136361 13 H 2.146341 3.435958 4.616588 4.853635 4.051826 14 H 3.435958 2.146349 2.715025 4.051835 4.853639 15 S 2.765884 2.765855 3.902869 4.720137 4.720150 16 O 3.246758 3.246784 3.953027 4.524580 4.524554 17 O 3.879502 3.879478 5.127560 6.054786 6.054800 18 H 2.177937 2.816481 4.249756 4.942264 4.611157 19 H 2.816465 2.177933 3.447362 4.611145 4.942249 6 7 8 9 10 6 C 0.000000 7 C 2.469428 0.000000 8 C 3.753548 2.826521 0.000000 9 H 3.916945 4.621328 2.684266 0.000000 10 H 3.396479 5.304002 4.600970 2.494646 0.000000 11 H 2.137972 4.600958 5.304003 4.307889 2.463653 12 H 1.089892 2.684249 4.621323 5.006653 4.307891 13 H 2.715015 1.084002 3.887600 5.556080 5.915151 14 H 4.616590 3.887612 1.084005 2.486115 4.779130 15 S 3.902906 2.368248 2.368139 4.401476 5.687761 16 O 3.952976 3.214707 3.214720 4.447641 5.358460 17 O 5.127597 3.102765 3.102661 5.512314 7.033892 18 H 3.447374 1.085887 2.711785 4.960196 6.025671 19 H 4.249745 2.711792 1.085893 3.696787 5.561170 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.779118 2.486100 0.000000 14 H 5.915155 5.556081 4.931298 0.000000 15 S 5.687778 4.401533 2.969357 2.969249 0.000000 16 O 5.358421 4.447560 3.605049 3.605121 1.423921 17 O 7.033911 5.512374 3.575732 3.575616 1.425706 18 H 5.561183 3.696797 1.796588 3.741702 2.479416 19 H 6.025657 4.960185 3.741705 1.796596 2.479399 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.678041 2.737461 0.000000 19 H 3.678109 2.737441 2.184537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0051804 0.7011065 0.6546275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7096417828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400172790751E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412597 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834120 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643844 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672811 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824295 Mulliken charges: 1 1 C 0.051242 2 C 0.051207 3 C -0.172173 4 C -0.125512 5 C -0.125506 6 C -0.172180 7 C -0.412597 8 C -0.412576 9 H 0.155486 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165883 14 H 0.165880 15 S 1.340148 16 O -0.643844 17 O -0.672811 18 H 0.175704 19 H 0.175705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051242 2 C 0.051207 3 C -0.016687 4 C 0.024716 5 C 0.024721 6 C -0.016692 7 C -0.071010 8 C -0.070991 15 S 1.340148 16 O -0.643844 17 O -0.672811 APT charges: 1 1 C 0.051242 2 C 0.051207 3 C -0.172173 4 C -0.125512 5 C -0.125506 6 C -0.172180 7 C -0.412597 8 C -0.412576 9 H 0.155486 10 H 0.150228 11 H 0.150227 12 H 0.155488 13 H 0.165883 14 H 0.165880 15 S 1.340148 16 O -0.643844 17 O -0.672811 18 H 0.175704 19 H 0.175705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051242 2 C 0.051207 3 C -0.016687 4 C 0.024716 5 C 0.024721 6 C -0.016692 7 C -0.071010 8 C -0.070991 15 S 1.340148 16 O -0.643844 17 O -0.672811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= -0.0004 Z= -1.9527 Tot= 3.7682 N-N= 3.377096417828D+02 E-N=-6.035183075635D+02 KE=-3.434120681175D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.048 0.001 83.325 27.297 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015674 0.000016359 -0.000008130 2 6 -0.000024787 -0.000018722 -0.000010700 3 6 0.000007860 -0.000001510 0.000008368 4 6 -0.000003868 -0.000008907 -0.000001464 5 6 -0.000003417 0.000008755 -0.000000877 6 6 0.000007118 0.000001449 0.000006852 7 6 0.000029621 0.000001007 -0.000015379 8 6 0.000040526 -0.000001117 -0.000018705 9 1 0.000000153 -0.000000418 -0.000000285 10 1 0.000000499 -0.000000160 -0.000000054 11 1 0.000000458 0.000000202 -0.000000087 12 1 0.000000188 0.000000081 -0.000000168 13 1 -0.000001672 -0.000000229 0.000000672 14 1 -0.000002738 0.000002042 0.000002031 15 16 -0.000024006 0.000004082 0.000019472 16 8 0.000000915 -0.000001882 0.000004394 17 8 -0.000003512 -0.000000737 0.000000222 18 1 -0.000003294 -0.000001468 0.000005719 19 1 -0.000004372 0.000001174 0.000008117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040526 RMS 0.000010553 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 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701731 0.727130 -0.663479 2 6 0 0.701718 -0.727139 -0.663456 3 6 0 1.843975 -1.412913 -0.080229 4 6 0 2.896776 -0.722829 0.426051 5 6 0 2.896789 0.722790 0.426040 6 6 0 1.844005 1.412889 -0.080253 7 6 0 -0.453833 1.404585 -0.998424 8 6 0 -0.453893 -1.404561 -0.998359 9 1 0 1.826499 -2.502528 -0.080228 10 1 0 3.762678 -1.232258 0.847615 11 1 0 3.762699 1.232208 0.847602 12 1 0 1.826551 2.502505 -0.080270 13 1 0 -0.572070 2.455326 -0.758734 14 1 0 -0.572143 -2.455304 -0.758669 15 16 0 -1.759038 -0.000020 0.341501 16 8 0 -1.379418 0.000108 1.716112 17 8 0 -3.080172 -0.000028 -0.198986 18 1 0 -1.125750 1.095232 -1.794421 19 1 0 -1.125743 -1.095221 -1.794425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454268 0.000000 3 C 2.494931 1.454369 0.000000 4 C 2.847398 2.450576 1.356808 0.000000 5 C 2.450581 2.847390 2.434329 1.445619 0.000000 6 C 1.454375 2.494927 2.825802 2.434330 1.356806 7 C 1.380747 2.447805 3.749839 4.216823 3.704134 8 C 2.447799 1.380760 2.474516 3.704145 4.216825 9 H 3.469290 2.181122 1.089755 2.137555 3.435769 10 H 3.935988 3.450790 2.138914 1.089504 2.179381 11 H 3.450796 3.935980 3.396916 2.179380 1.089505 12 H 2.181126 3.469287 3.915456 3.435770 2.137555 13 H 2.149024 3.429241 4.610956 4.851523 4.054424 14 H 3.429242 2.149033 2.717441 4.054434 4.851526 15 S 2.755743 2.755714 3.893048 4.712346 4.712359 16 O 3.243793 3.243818 3.951421 4.524680 4.524655 17 O 3.879085 3.879061 5.124213 6.052852 6.052866 18 H 2.180416 2.817757 4.248353 4.941311 4.609770 19 H 2.817741 2.180411 3.443635 4.609756 4.941295 6 7 8 9 10 6 C 0.000000 7 C 2.474503 0.000000 8 C 3.749837 2.809146 0.000000 9 H 3.915456 4.616116 2.692338 0.000000 10 H 3.396917 5.304692 4.606168 2.494648 0.000000 11 H 2.138913 4.606155 5.304694 4.307899 2.464466 12 H 1.089756 2.692320 4.616111 5.005032 4.307900 13 H 2.717431 1.084199 3.869123 5.549218 5.913432 14 H 4.610958 3.869137 1.084202 2.493190 4.781910 15 S 3.893085 2.339204 2.339094 4.392776 5.680133 16 O 3.951371 3.193426 3.193437 4.446113 5.358559 17 O 5.124251 3.083780 3.083674 5.509267 7.031241 18 H 3.443649 1.086638 2.708149 4.959648 6.024474 19 H 4.248341 2.708156 1.086644 3.692522 5.558401 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 4.781899 2.493176 0.000000 14 H 5.913435 5.549218 4.910630 0.000000 15 S 5.680150 4.392832 2.940771 2.940665 0.000000 16 O 5.358521 4.446033 3.578375 3.578446 1.426067 17 O 7.031261 5.509328 3.554244 3.554129 1.427417 18 H 5.558415 3.692534 1.796959 3.739729 2.482497 19 H 6.024459 4.959637 3.739732 1.796967 2.482480 16 17 18 19 16 O 0.000000 17 O 2.561281 0.000000 18 H 3.686120 2.750413 0.000000 19 H 3.686186 2.750394 2.190453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206352 0.7029605 0.6560802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0005716160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 6.411867 1.174591 -1.257202 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370363184601E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.63D-08 Max=8.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030462 -0.000954629 0.000629119 2 6 0.001021355 0.000952262 0.000626581 3 6 -0.000514284 0.000137613 -0.000483770 4 6 0.000226790 0.000517286 -0.000004353 5 6 0.000227214 -0.000517458 -0.000003749 6 6 -0.000515040 -0.000137678 -0.000485275 7 6 -0.003518710 -0.001999157 0.002754366 8 6 -0.003507944 0.001999234 0.002751343 9 1 -0.000018037 0.000016189 -0.000015807 10 1 -0.000014434 -0.000004779 -0.000004554 11 1 -0.000014473 0.000004822 -0.000004586 12 1 -0.000018003 -0.000016528 -0.000015692 13 1 -0.000222752 -0.000202728 0.000294755 14 1 -0.000223782 0.000204512 0.000296092 15 16 0.004995892 0.000004479 -0.005367245 16 8 -0.000314072 -0.000002274 -0.001232642 17 8 0.000661807 -0.000000840 0.000506778 18 1 0.000359552 0.000210349 -0.000121919 19 1 0.000358461 -0.000210675 -0.000119441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005367245 RMS 0.001395721 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 = 0.000004790 at pt 43 Maximum DWI gradient std dev = 0.055258941 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704691 0.723823 -0.661238 2 6 0 0.704675 -0.723832 -0.661217 3 6 0 1.842512 -1.412162 -0.081926 4 6 0 2.897387 -0.721219 0.425881 5 6 0 2.897401 0.721181 0.425871 6 6 0 1.842542 1.412138 -0.081952 7 6 0 -0.466941 1.395741 -0.986210 8 6 0 -0.466988 -1.395726 -0.986153 9 1 0 1.825523 -2.501612 -0.081179 10 1 0 3.762024 -1.232704 0.847438 11 1 0 3.762045 1.232655 0.847425 12 1 0 1.825576 2.501588 -0.081222 13 1 0 -0.584011 2.445733 -0.742018 14 1 0 -0.584080 -2.445711 -0.741935 15 16 0 -1.751093 -0.000011 0.332968 16 8 0 -1.380445 0.000100 1.712348 17 8 0 -3.078174 -0.000031 -0.197375 18 1 0 -1.114987 1.100630 -1.807415 19 1 0 -1.115002 -1.100633 -1.807392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447655 0.000000 3 C 2.488507 1.450534 0.000000 4 C 2.842162 2.447402 1.359424 0.000000 5 C 2.447404 2.842159 2.433475 1.442399 0.000000 6 C 1.450536 2.488505 2.824300 2.433475 1.359423 7 C 1.389174 2.443542 3.746415 4.218320 3.710499 8 C 2.443540 1.389179 2.480259 3.710501 4.218319 9 H 3.463548 2.180194 1.089583 2.139113 3.434009 10 H 3.930824 3.447081 2.140198 1.089460 2.177833 11 H 3.447084 3.930821 3.397552 2.177832 1.089460 12 H 2.180195 3.463546 3.913787 3.434009 2.139113 13 H 2.152267 3.422482 4.605115 4.849093 4.056879 14 H 3.422482 2.152271 2.718856 4.056880 4.849090 15 S 2.746499 2.746474 3.883336 4.705012 4.705023 16 O 3.241216 3.241237 3.949855 4.524948 4.524925 17 O 3.879330 3.879302 5.120604 6.051106 6.051122 18 H 2.183331 2.820213 4.247144 4.940232 4.607690 19 H 2.820211 2.183328 3.438193 4.607682 4.940227 6 7 8 9 10 6 C 0.000000 7 C 2.480256 0.000000 8 C 3.746413 2.791467 0.000000 9 H 3.913787 4.611273 2.701401 0.000000 10 H 3.397552 5.306141 4.612284 2.494493 0.000000 11 H 2.140198 4.612282 5.306139 4.307804 2.465358 12 H 1.089583 2.701395 4.611269 5.003200 4.307804 13 H 2.718854 1.084352 3.850988 5.542453 5.911453 14 H 4.605113 3.850993 1.084353 2.499182 4.783943 15 S 3.883367 2.310281 2.310201 4.384257 5.672624 16 O 3.949812 3.172463 3.172483 4.444495 5.358439 17 O 5.120644 3.064143 3.064054 5.506147 7.028472 18 H 3.438203 1.086936 2.706689 4.960105 6.023116 19 H 4.247143 2.706696 1.086939 3.686359 5.554363 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783941 2.499175 0.000000 14 H 5.911450 5.542450 4.891444 0.000000 15 S 5.672638 4.384303 2.915363 2.915267 0.000000 16 O 5.358404 4.444424 3.555186 3.555235 1.428310 17 O 7.028493 5.506210 3.535428 3.535308 1.429128 18 H 5.554372 3.686372 1.796193 3.740808 2.489434 19 H 6.023111 4.960106 3.740813 1.796194 2.489402 16 17 18 19 16 O 0.000000 17 O 2.555255 0.000000 18 H 3.697346 2.767270 0.000000 19 H 3.697384 2.767223 2.201262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359139 0.7046687 0.6574915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2752723388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000059 0.000000 0.000050 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.264478183203E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100325 -0.001969245 0.001441278 2 6 0.002100168 0.001968876 0.001440948 3 6 -0.001052792 0.000383608 -0.001114771 4 6 0.000482406 0.001124777 -0.000036159 5 6 0.000482313 -0.001124771 -0.000036242 6 6 -0.001052821 -0.000383666 -0.001115044 7 6 -0.007968214 -0.004944541 0.006678171 8 6 -0.007966194 0.004943208 0.006678030 9 1 -0.000045757 0.000042488 -0.000039001 10 1 -0.000035814 -0.000017487 -0.000004052 11 1 -0.000035808 0.000017490 -0.000004077 12 1 -0.000045751 -0.000042494 -0.000039047 13 1 -0.000534968 -0.000452154 0.000723747 14 1 -0.000534722 0.000452106 0.000723735 15 16 0.011870351 0.000004666 -0.012720669 16 8 -0.000745761 -0.000002200 -0.002858710 17 8 0.001562237 -0.000000576 0.001174046 18 1 0.000710631 0.000390890 -0.000445995 19 1 0.000710171 -0.000390975 -0.000446186 ------------------------------------------------------------------- Cartesian Forces: Max 0.012720669 RMS 0.003278798 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 = 0.000005540 at pt 69 Maximum DWI gradient std dev = 0.025699875 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708093 0.720462 -0.658748 2 6 0 0.708077 -0.720473 -0.658727 3 6 0 1.840868 -1.411430 -0.083827 4 6 0 2.898146 -0.719342 0.425775 5 6 0 2.898160 0.719304 0.425764 6 6 0 1.840899 1.411406 -0.083854 7 6 0 -0.480480 1.386977 -0.974244 8 6 0 -0.480524 -1.386963 -0.974187 9 1 0 1.824576 -2.500703 -0.081960 10 1 0 3.761269 -1.233168 0.847443 11 1 0 3.761290 1.233120 0.847430 12 1 0 1.824629 2.500679 -0.082004 13 1 0 -0.594911 2.436697 -0.726916 14 1 0 -0.594976 -2.436676 -0.726833 15 16 0 -1.743328 -0.000009 0.324643 16 8 0 -1.381403 0.000097 1.708666 17 8 0 -3.076135 -0.000032 -0.195864 18 1 0 -1.102915 1.107401 -1.820686 19 1 0 -1.102932 -1.107408 -1.820660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440935 0.000000 3 C 2.481669 1.446080 0.000000 4 C 2.836470 2.443880 1.362541 0.000000 5 C 2.443882 2.836466 2.432607 1.438646 0.000000 6 C 1.446083 2.481667 2.822836 2.432608 1.362540 7 C 1.398744 2.439992 3.743338 4.220397 3.717663 8 C 2.439991 1.398748 2.486403 3.717664 4.220395 9 H 3.457618 2.179094 1.089396 2.140933 3.432027 10 H 3.925196 3.442875 2.141724 1.089404 2.175987 11 H 3.442877 3.925193 3.398368 2.175987 1.089404 12 H 2.179096 3.457617 3.912143 3.432028 2.140933 13 H 2.155905 3.416159 4.599420 4.846724 4.059514 14 H 3.416160 2.155908 2.719912 4.059513 4.846720 15 S 2.737809 2.737785 3.873683 4.697973 4.697983 16 O 3.238760 3.238780 3.948224 4.525256 4.525235 17 O 3.879917 3.879889 5.116788 6.049453 6.049468 18 H 2.186223 2.823289 4.245827 4.938832 4.604971 19 H 2.823289 2.186220 3.431468 4.604964 4.938829 6 7 8 9 10 6 C 0.000000 7 C 2.486401 0.000000 8 C 3.743336 2.773940 0.000000 9 H 3.912143 4.606898 2.711083 0.000000 10 H 3.398368 5.308120 4.618960 2.494236 0.000000 11 H 2.141723 4.618959 5.308117 4.307674 2.466288 12 H 1.089396 2.711079 4.606895 5.001382 4.307675 13 H 2.719912 1.084518 3.833354 5.536046 5.909553 14 H 4.599418 3.833359 1.084519 2.504834 4.785775 15 S 3.873711 2.281583 2.281508 4.375927 5.665208 16 O 3.948182 3.151682 3.151702 4.442820 5.358145 17 O 5.116827 3.044190 3.044103 5.503027 7.025611 18 H 3.431478 1.087222 2.706618 4.961027 6.021416 19 H 4.245828 2.706625 1.087225 3.678947 5.549328 11 12 13 14 15 11 H 0.000000 12 H 2.494235 0.000000 13 H 4.785776 2.504831 0.000000 14 H 5.909548 5.536043 4.873373 0.000000 15 S 5.665221 4.375970 2.891741 2.891654 0.000000 16 O 5.358112 4.442752 3.533786 3.533835 1.430563 17 O 7.025632 5.503091 3.517973 3.517857 1.430840 18 H 5.549336 3.678960 1.794834 3.743661 2.497783 19 H 6.021414 4.961031 3.743666 1.794835 2.497752 16 17 18 19 16 O 0.000000 17 O 2.549383 0.000000 18 H 3.709448 2.785687 0.000000 19 H 3.709482 2.785637 2.214809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510349 0.7063024 0.6588565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5396515201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.624742135983E-03 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.93D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003426573 -0.003023308 0.002531104 2 6 0.003426736 0.003023007 0.002530903 3 6 -0.001724086 0.000669510 -0.001958587 4 6 0.000840570 0.001949625 -0.000063194 5 6 0.000840492 -0.001949622 -0.000063292 6 6 -0.001724229 -0.000669606 -0.001958811 7 6 -0.013361891 -0.008506204 0.011316224 8 6 -0.013360599 0.008505173 0.011316047 9 1 -0.000077533 0.000073000 -0.000057327 10 1 -0.000066325 -0.000035975 0.000006884 11 1 -0.000066323 0.000035985 0.000006851 12 1 -0.000077541 -0.000073008 -0.000057381 13 1 -0.000857840 -0.000734012 0.001163117 14 1 -0.000857539 0.000733869 0.001162993 15 16 0.019803031 0.000004791 -0.021244850 16 8 -0.001176009 -0.000002486 -0.004793697 17 8 0.002710626 -0.000000523 0.001875266 18 1 0.001151012 0.000662646 -0.000856228 19 1 0.001150877 -0.000662863 -0.000856022 ------------------------------------------------------------------- Cartesian Forces: Max 0.021244850 RMS 0.005501165 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 = 0.000003338 at pt 70 Maximum DWI gradient std dev = 0.011025310 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73267 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711628 0.717353 -0.656056 2 6 0 0.711612 -0.717364 -0.656035 3 6 0 1.839123 -1.410733 -0.085880 4 6 0 2.899013 -0.717303 0.425695 5 6 0 2.899026 0.717264 0.425685 6 6 0 1.839153 1.410709 -0.085907 7 6 0 -0.494237 1.378174 -0.962383 8 6 0 -0.494280 -1.378162 -0.962326 9 1 0 1.823673 -2.499828 -0.082607 10 1 0 3.760431 -1.233665 0.847597 11 1 0 3.760452 1.233616 0.847584 12 1 0 1.823725 2.499804 -0.082651 13 1 0 -0.605246 2.427950 -0.712803 14 1 0 -0.605308 -2.427931 -0.712722 15 16 0 -1.735673 -0.000007 0.316422 16 8 0 -1.382274 0.000096 1.704941 17 8 0 -3.074000 -0.000032 -0.194454 18 1 0 -1.090109 1.115119 -1.833414 19 1 0 -1.090127 -1.115128 -1.833385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434718 0.000000 3 C 2.474894 1.441221 0.000000 4 C 2.830738 2.440259 1.365988 0.000000 5 C 2.440261 2.830734 2.431762 1.434567 0.000000 6 C 1.441223 2.474892 2.821442 2.431763 1.365987 7 C 1.408770 2.437048 3.740432 4.222787 3.725288 8 C 2.437048 1.408774 2.492787 3.725289 4.222785 9 H 3.451919 2.177769 1.089209 2.142924 3.429931 10 H 3.919521 3.438426 2.143399 1.089345 2.173972 11 H 3.438428 3.919518 3.399330 2.173972 1.089345 12 H 2.177770 3.451918 3.910569 3.429932 2.142924 13 H 2.159518 3.410328 4.593850 4.844442 4.062330 14 H 3.410329 2.159521 2.720820 4.062328 4.844438 15 S 2.729396 2.729373 3.864086 4.691137 4.691147 16 O 3.236231 3.236251 3.946502 4.525544 4.525523 17 O 3.880554 3.880526 5.112792 6.047805 6.047820 18 H 2.188754 2.826731 4.244314 4.937047 4.601631 19 H 2.826732 2.188751 3.423691 4.601624 4.937044 6 7 8 9 10 6 C 0.000000 7 C 2.492786 0.000000 8 C 3.740431 2.756336 0.000000 9 H 3.910569 4.602784 2.721203 0.000000 10 H 3.399331 5.310361 4.625935 2.493889 0.000000 11 H 2.143398 4.625933 5.310359 4.307549 2.467281 12 H 1.089209 2.721200 4.602782 4.999632 4.307549 13 H 2.720821 1.084731 3.815896 5.529900 5.907741 14 H 4.593848 3.815902 1.084732 2.510411 4.787540 15 S 3.864114 2.252973 2.252901 4.367754 5.657846 16 O 3.946462 3.130867 3.130885 4.441063 5.357669 17 O 5.112832 3.023961 3.023876 5.499881 7.022618 18 H 3.423701 1.087638 2.707444 4.962186 6.019330 19 H 4.244315 2.707450 1.087641 3.670538 5.543431 11 12 13 14 15 11 H 0.000000 12 H 2.493889 0.000000 13 H 4.787543 2.510410 0.000000 14 H 5.907736 5.529897 4.855881 0.000000 15 S 5.657858 4.367795 2.869171 2.869090 0.000000 16 O 5.357637 4.440998 3.513365 3.513415 1.432787 17 O 7.022640 5.499945 3.501218 3.501105 1.432519 18 H 5.543440 3.670552 1.792870 3.747557 2.506402 19 H 6.019328 4.962191 3.747561 1.792871 2.506371 16 17 18 19 16 O 0.000000 17 O 2.543548 0.000000 18 H 3.721369 2.804563 0.000000 19 H 3.721401 2.804512 2.230247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661542 0.7079069 0.6601920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8013746266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.244346158723E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004649268 -0.003721267 0.003764841 2 6 0.004649405 0.003720939 0.003764692 3 6 -0.002404812 0.000907099 -0.002880702 4 6 0.001247708 0.002826302 -0.000104351 5 6 0.001247602 -0.002826301 -0.000104439 6 6 -0.002405010 -0.000907235 -0.002880915 7 6 -0.018825567 -0.012173826 0.016028621 8 6 -0.018824220 0.012172898 0.016028561 9 1 -0.000104306 0.000098758 -0.000068490 10 1 -0.000100811 -0.000058167 0.000024666 11 1 -0.000100811 0.000058180 0.000024626 12 1 -0.000104319 -0.000098766 -0.000068547 13 1 -0.001173744 -0.001010570 0.001576631 14 1 -0.001173400 0.001010412 0.001576451 15 16 0.027693008 0.000005059 -0.029833591 16 8 -0.001499230 -0.000002800 -0.006925302 17 8 0.004031842 -0.000000481 0.002480740 18 1 0.001598776 0.000974872 -0.001201895 19 1 0.001598619 -0.000975106 -0.001201596 ------------------------------------------------------------------- Cartesian Forces: Max 0.029833591 RMS 0.007741971 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 = 0.000002964 at pt 13 Maximum DWI gradient std dev = 0.007499603 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97693 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715009 0.714716 -0.653202 2 6 0 0.714993 -0.714727 -0.653182 3 6 0 1.837366 -1.410090 -0.088030 4 6 0 2.899942 -0.715206 0.425604 5 6 0 2.899956 0.715167 0.425593 6 6 0 1.837396 1.410065 -0.088057 7 6 0 -0.508032 1.369234 -0.950486 8 6 0 -0.508074 -1.369222 -0.950430 9 1 0 1.822830 -2.499015 -0.083155 10 1 0 3.759532 -1.234206 0.847857 11 1 0 3.759553 1.234157 0.847844 12 1 0 1.822882 2.498991 -0.083200 13 1 0 -0.615434 2.419270 -0.699124 14 1 0 -0.615493 -2.419252 -0.699044 15 16 0 -1.728060 -0.000006 0.308199 16 8 0 -1.383051 0.000094 1.701057 17 8 0 -3.071716 -0.000032 -0.193134 18 1 0 -1.077071 1.123427 -1.844966 19 1 0 -1.077090 -1.123438 -1.844935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429443 0.000000 3 C 2.468583 1.436191 0.000000 4 C 2.825319 2.436756 1.369581 0.000000 5 C 2.436758 2.825316 2.430972 1.430373 0.000000 6 C 1.436193 2.468581 2.820154 2.430972 1.369581 7 C 1.418662 2.434558 3.737560 4.225257 3.733065 8 C 2.434558 1.418666 2.499298 3.733066 4.225255 9 H 3.446779 2.176216 1.089033 2.144990 3.427826 10 H 3.914153 3.433976 2.145121 1.089290 2.171919 11 H 3.433978 3.914150 3.400398 2.171919 1.089291 12 H 2.176217 3.446777 3.909110 3.427827 2.144990 13 H 2.162797 3.405008 4.588426 4.842295 4.065331 14 H 3.405010 2.162800 2.721812 4.065328 4.842290 15 S 2.720975 2.720953 3.854555 4.684410 4.684419 16 O 3.233431 3.233450 3.944684 4.525756 4.525735 17 O 3.880955 3.880928 5.108659 6.046074 6.046089 18 H 2.190638 2.830310 4.242578 4.934844 4.597701 19 H 2.830310 2.190636 3.415104 4.597694 4.934841 6 7 8 9 10 6 C 0.000000 7 C 2.499296 0.000000 8 C 3.737559 2.738456 0.000000 9 H 3.909110 4.598753 2.731613 0.000000 10 H 3.400398 5.312630 4.632982 2.493460 0.000000 11 H 2.145120 4.632981 5.312627 4.307462 2.468363 12 H 1.089033 2.731610 4.598751 4.998006 4.307463 13 H 2.721814 1.085032 3.798335 5.523954 5.906044 14 H 4.588424 3.798341 1.085033 2.516168 4.789372 15 S 3.854581 2.224314 2.224245 4.359704 5.650499 16 O 3.944645 3.109804 3.109822 4.439215 5.357014 17 O 5.108698 3.003489 3.003405 5.496689 7.019458 18 H 3.415114 1.088265 2.708736 4.963415 6.016847 19 H 4.242580 2.708741 1.088269 3.661368 5.536814 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 4.789375 2.516169 0.000000 14 H 5.906038 5.523952 4.838522 0.000000 15 S 5.650511 4.359744 2.847021 2.846945 0.000000 16 O 5.356982 4.439151 3.493209 3.493260 1.434951 17 O 7.019480 5.496753 3.484590 3.484480 1.434136 18 H 5.536824 3.661382 1.790327 3.751902 2.514360 19 H 6.016846 4.963420 3.751904 1.790328 2.514328 16 17 18 19 16 O 0.000000 17 O 2.537627 0.000000 18 H 3.732262 2.822998 0.000000 19 H 3.732291 2.822945 2.246865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814284 0.7095250 0.6615145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0672620140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648702523029E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.66D-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 0.005336553 -0.003811624 0.004947039 2 6 0.005336626 0.003811289 0.004946950 3 6 -0.002921746 0.001033512 -0.003698619 4 6 0.001611865 0.003526647 -0.000190219 5 6 0.001611742 -0.003526653 -0.000190295 6 6 -0.002921984 -0.001033683 -0.003698843 7 6 -0.023406681 -0.015489956 0.020233091 8 6 -0.023405109 0.015489000 0.020233020 9 1 -0.000119126 0.000112692 -0.000074138 10 1 -0.000132452 -0.000080985 0.000043172 11 1 -0.000132452 0.000081000 0.000043130 12 1 -0.000119142 -0.000112703 -0.000074199 13 1 -0.001469175 -0.001258422 0.001945277 14 1 -0.001468792 0.001258248 0.001945057 15 16 0.034541426 0.000005353 -0.037484885 16 8 -0.001649202 -0.000003068 -0.009101948 17 8 0.005408517 -0.000000421 0.002905600 18 1 0.001949668 0.001253997 -0.001364780 19 1 0.001949463 -0.001254224 -0.001364410 ------------------------------------------------------------------- Cartesian Forces: Max 0.037484885 RMS 0.009694519 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 = 0.000005105 at pt 27 Maximum DWI gradient std dev = 0.005926311 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22118 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718030 0.712637 -0.650211 2 6 0 0.718014 -0.712648 -0.650191 3 6 0 1.835669 -1.409519 -0.090225 4 6 0 2.900898 -0.713142 0.425467 5 6 0 2.900911 0.713103 0.425456 6 6 0 1.835699 1.409494 -0.090252 7 6 0 -0.521722 1.360104 -0.938461 8 6 0 -0.521764 -1.360093 -0.938404 9 1 0 1.822071 -2.498288 -0.083642 10 1 0 3.758595 -1.234795 0.848183 11 1 0 3.758616 1.234746 0.848168 12 1 0 1.822123 2.498264 -0.083688 13 1 0 -0.625776 2.410508 -0.685467 14 1 0 -0.625832 -2.410492 -0.685388 15 16 0 -1.720442 -0.000005 0.299899 16 8 0 -1.383723 0.000093 1.696927 17 8 0 -3.069247 -0.000032 -0.191899 18 1 0 -1.064254 1.132020 -1.854877 19 1 0 -1.064275 -1.132033 -1.854844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425285 0.000000 3 C 2.462975 1.431203 0.000000 4 C 2.820433 2.433520 1.373169 0.000000 5 C 2.433522 2.820429 2.430266 1.426245 0.000000 6 C 1.431205 2.462973 2.819013 2.430267 1.373168 7 C 1.428036 2.432354 3.734650 4.227645 3.740762 8 C 2.432355 1.428041 2.505861 3.740762 4.227643 9 H 3.442375 2.174495 1.088874 2.147047 3.425801 10 H 3.909310 3.429707 2.146807 1.089245 2.169937 11 H 3.429709 3.909307 3.401536 2.169937 1.089245 12 H 2.174496 3.442373 3.907812 3.425802 2.147047 13 H 2.165600 3.400164 4.583190 4.840329 4.068520 14 H 3.400167 2.165603 2.723078 4.068516 4.840324 15 S 2.712326 2.712305 3.845107 4.677725 4.677734 16 O 3.230192 3.230210 3.942765 4.525847 4.525827 17 O 3.880904 3.880876 5.104429 6.044196 6.044211 18 H 2.191720 2.833822 4.240633 4.932243 4.593250 19 H 2.833823 2.191718 3.405958 4.593243 4.932240 6 7 8 9 10 6 C 0.000000 7 C 2.505860 0.000000 8 C 3.734649 2.720198 0.000000 9 H 3.907812 4.594701 2.742201 0.000000 10 H 3.401536 5.314764 4.639942 2.492958 0.000000 11 H 2.146807 4.639942 5.314761 4.307439 2.469541 12 H 1.088874 2.742199 4.594700 4.996552 4.307439 13 H 2.723080 1.085440 3.780507 5.518190 5.904491 14 H 4.583188 3.780513 1.085442 2.522307 4.791378 15 S 3.845132 2.195532 2.195465 4.351772 5.643152 16 O 3.942727 3.088356 3.088373 4.437280 5.356188 17 O 5.104468 2.982819 2.982735 5.493450 7.016112 18 H 3.405968 1.089120 2.710138 4.964603 6.014002 19 H 4.240636 2.710142 1.089124 3.651684 5.529645 11 12 13 14 15 11 H 0.000000 12 H 2.492958 0.000000 13 H 4.791382 2.522310 0.000000 14 H 5.904485 5.518189 4.821000 0.000000 15 S 5.643163 4.351810 2.824856 2.824785 0.000000 16 O 5.356157 4.437217 3.472806 3.472858 1.437033 17 O 7.016134 5.493514 3.467689 3.467582 1.435667 18 H 5.529655 3.651699 1.787265 3.756236 2.520937 19 H 6.014000 4.964609 3.756238 1.787265 2.520905 16 17 18 19 16 O 0.000000 17 O 2.531532 0.000000 18 H 3.741474 2.840253 0.000000 19 H 3.741501 2.840198 2.264053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0969772 0.7111871 0.6628356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3422392585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113204504646E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=9.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.92D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339603 -0.003368186 0.005961277 2 6 0.005339638 0.003367863 0.005961258 3 6 -0.003192543 0.001030286 -0.004303154 4 6 0.001874311 0.003930973 -0.000335663 5 6 0.001874168 -0.003930989 -0.000335733 6 6 -0.003192805 -0.001030482 -0.004303398 7 6 -0.026646332 -0.018181695 0.023630685 8 6 -0.026644450 0.018180603 0.023630488 9 1 -0.000120078 0.000113055 -0.000077530 10 1 -0.000156487 -0.000101573 0.000057224 11 1 -0.000156481 0.000101595 0.000057181 12 1 -0.000120097 -0.000113074 -0.000077595 13 1 -0.001731963 -0.001464445 0.002261152 14 1 -0.001731550 0.001464255 0.002260917 15 16 0.039854201 0.000005610 -0.043679697 16 8 -0.001613228 -0.000003264 -0.011191958 17 8 0.006731364 -0.000000332 0.003125312 18 1 0.002146492 0.001456001 -0.001320586 19 1 0.002146237 -0.001456204 -0.001320180 ------------------------------------------------------------------- Cartesian Forces: Max 0.043679697 RMS 0.011210245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004705099 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46544 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720574 0.711101 -0.647090 2 6 0 0.720558 -0.711112 -0.647070 3 6 0 1.834077 -1.409038 -0.092425 4 6 0 2.901853 -0.711174 0.425260 5 6 0 2.901867 0.711135 0.425249 6 6 0 1.834107 1.409013 -0.092452 7 6 0 -0.535213 1.350791 -0.926263 8 6 0 -0.535253 -1.350780 -0.926206 9 1 0 1.821416 -2.497668 -0.084100 10 1 0 3.757643 -1.235428 0.848534 11 1 0 3.757664 1.235380 0.848520 12 1 0 1.821469 2.497644 -0.084146 13 1 0 -0.636435 2.401597 -0.671576 14 1 0 -0.636489 -2.401582 -0.671499 15 16 0 -1.712803 -0.000003 0.291484 16 8 0 -1.384281 0.000092 1.692495 17 8 0 -3.066575 -0.000032 -0.190749 18 1 0 -1.052030 1.140674 -1.862868 19 1 0 -1.052053 -1.140688 -1.862832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422213 0.000000 3 C 2.458156 1.426414 0.000000 4 C 2.816164 2.430625 1.376648 0.000000 5 C 2.430627 2.816161 2.429670 1.422309 0.000000 6 C 1.426415 2.458154 2.818052 2.429671 1.376648 7 C 1.436712 2.430299 3.731686 4.229863 3.748234 8 C 2.430301 1.436717 2.512431 3.748234 4.229861 9 H 3.438751 2.172696 1.088735 2.149036 3.423920 10 H 3.905081 3.425730 2.148407 1.089211 2.168094 11 H 3.425732 3.905078 3.402722 2.168094 1.089211 12 H 2.172697 3.438750 3.906711 3.423921 2.149036 13 H 2.167913 3.395731 4.578186 4.838582 4.071887 14 H 3.395734 2.167916 2.724731 4.071882 4.838576 15 S 2.703315 2.703295 3.835768 4.671050 4.671058 16 O 3.226392 3.226410 3.940738 4.525785 4.525766 17 O 3.880265 3.880237 5.100133 6.042129 6.042145 18 H 2.191980 2.837137 4.238527 4.929307 4.588386 19 H 2.837138 2.191977 3.396483 4.588379 4.929304 6 7 8 9 10 6 C 0.000000 7 C 2.512431 0.000000 8 C 3.731685 2.701571 0.000000 9 H 3.906711 4.590597 2.752887 0.000000 10 H 3.402722 5.316676 4.646716 2.492394 0.000000 11 H 2.148407 4.646716 5.316674 4.307491 2.470808 12 H 1.088735 2.752886 4.590596 4.995312 4.307492 13 H 2.724735 1.085958 3.762367 5.512618 5.903101 14 H 4.578184 3.762374 1.085960 2.528946 4.793621 15 S 3.835792 2.166626 2.166562 4.343972 5.635810 16 O 3.940700 3.066463 3.066480 4.435266 5.355199 17 O 5.100172 2.962009 2.961926 5.490175 7.012579 18 H 3.396493 1.090174 2.711409 4.965707 6.010867 19 H 4.238530 2.711411 1.090178 3.641718 5.522106 11 12 13 14 15 11 H 0.000000 12 H 2.492394 0.000000 13 H 4.793627 2.528950 0.000000 14 H 5.903095 5.512617 4.803179 0.000000 15 S 5.635820 4.344009 2.802452 2.802386 0.000000 16 O 5.355169 4.435205 3.451859 3.451912 1.439013 17 O 7.012601 5.490239 3.450304 3.450200 1.437098 18 H 5.522115 3.641733 1.783767 3.760267 2.525668 19 H 6.010865 4.965713 3.760267 1.783766 2.525635 16 17 18 19 16 O 0.000000 17 O 2.525218 0.000000 18 H 3.748590 2.855798 0.000000 19 H 3.748614 2.855741 2.281362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128691 0.7129109 0.6641612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6291230279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167252170982E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.01D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004765578 -0.002630851 0.006785532 2 6 0.004765579 0.002630539 0.006785561 3 6 -0.003234507 0.000914084 -0.004673884 4 6 0.002021963 0.004040691 -0.000537885 5 6 0.002021817 -0.004040709 -0.000537952 6 6 -0.003234794 -0.000914308 -0.004674161 7 6 -0.028545668 -0.020145030 0.026165901 8 6 -0.028543434 0.020143742 0.026165515 9 1 -0.000109219 0.000102028 -0.000081641 10 1 -0.000171373 -0.000117909 0.000063840 11 1 -0.000171371 0.000117931 0.000063797 12 1 -0.000109239 -0.000102046 -0.000081707 13 1 -0.001952232 -0.001621779 0.002522950 14 1 -0.001951797 0.001621577 0.002522698 15 16 0.043565925 0.000005845 -0.048309835 16 8 -0.001409189 -0.000003396 -0.013104340 17 8 0.007923038 -0.000000223 0.003148787 18 1 0.002184603 0.001572832 -0.001111796 19 1 0.002184322 -0.001573017 -0.001111382 ------------------------------------------------------------------- Cartesian Forces: Max 0.048309835 RMS 0.012276399 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 = 0.000004989 at pt 29 Maximum DWI gradient std dev = 0.003795571 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70969 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722589 0.710041 -0.643835 2 6 0 0.722573 -0.710052 -0.643814 3 6 0 1.832610 -1.408661 -0.094605 4 6 0 2.902791 -0.709340 0.424963 5 6 0 2.902804 0.709301 0.424952 6 6 0 1.832640 1.408636 -0.094633 7 6 0 -0.548440 1.341335 -0.913875 8 6 0 -0.548479 -1.341325 -0.913819 9 1 0 1.820882 -2.497167 -0.084559 10 1 0 3.756695 -1.236095 0.848877 11 1 0 3.756717 1.236047 0.848862 12 1 0 1.820934 2.497143 -0.084605 13 1 0 -0.647481 2.392525 -0.657294 14 1 0 -0.647532 -2.392511 -0.657219 15 16 0 -1.705142 -0.000002 0.282941 16 8 0 -1.384708 0.000091 1.687729 17 8 0 -3.063694 -0.000032 -0.189696 18 1 0 -1.040691 1.149238 -1.868817 19 1 0 -1.040715 -1.149253 -1.868778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420093 0.000000 3 C 2.454118 1.421924 0.000000 4 C 2.812516 2.428093 1.379960 0.000000 5 C 2.428094 2.812513 2.429201 1.418641 0.000000 6 C 1.421925 2.454117 2.817297 2.429202 1.379959 7 C 1.444634 2.428291 3.728683 4.231873 3.755397 8 C 2.428293 1.444639 2.518974 3.755397 4.231871 9 H 3.435873 2.170905 1.088616 2.150922 3.422221 10 H 3.901466 3.422097 2.149894 1.089187 2.166428 11 H 3.422099 3.901463 3.403939 2.166428 1.089187 12 H 2.170906 3.435871 3.905834 3.422222 2.150922 13 H 2.169798 3.391639 4.573454 4.837072 4.075416 14 H 3.391642 2.169801 2.726829 4.075411 4.837067 15 S 2.693873 2.693853 3.826558 4.664373 4.664381 16 O 3.221943 3.221961 3.938582 4.525541 4.525522 17 O 3.878967 3.878939 5.095789 6.039856 6.039871 18 H 2.191490 2.840192 4.236335 4.926132 4.583238 19 H 2.840193 2.191488 3.386883 4.583231 4.926130 6 7 8 9 10 6 C 0.000000 7 C 2.518974 0.000000 8 C 3.728683 2.682660 0.000000 9 H 3.905834 4.586453 2.763606 0.000000 10 H 3.403939 5.318330 4.653246 2.491782 0.000000 11 H 2.149893 4.653247 5.318327 4.307624 2.472142 12 H 1.088616 2.763606 4.586453 4.994310 4.307624 13 H 2.726834 1.086574 3.743960 5.507262 5.901881 14 H 4.573453 3.743968 1.086576 2.536131 4.796128 15 S 3.826582 2.137642 2.137580 4.336327 5.628488 16 O 3.938546 3.044113 3.044130 4.433183 5.354051 17 O 5.095829 2.941123 2.941041 5.486877 7.008865 18 H 3.386893 1.091387 2.712415 4.966734 6.007544 19 H 4.236337 2.712416 1.091391 3.631673 5.514375 11 12 13 14 15 11 H 0.000000 12 H 2.491782 0.000000 13 H 4.796134 2.536137 0.000000 14 H 5.901874 5.507261 4.785036 0.000000 15 S 5.628498 4.336362 2.779726 2.779665 0.000000 16 O 5.354021 4.433123 3.430216 3.430270 1.440870 17 O 7.008887 5.486941 3.432356 3.432254 1.438418 18 H 5.514384 3.631688 1.779933 3.763845 2.528302 19 H 6.007543 4.966740 3.763843 1.779932 2.528267 16 17 18 19 16 O 0.000000 17 O 2.518673 0.000000 18 H 3.753385 2.869288 0.000000 19 H 3.753407 2.869228 2.298491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291361 0.7147059 0.6654931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9292572265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224985556890E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.14D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003814633 -0.001825523 0.007444968 2 6 0.003814646 0.001825215 0.007445039 3 6 -0.003110239 0.000717311 -0.004838664 4 6 0.002066310 0.003916575 -0.000785934 5 6 0.002066170 -0.003916587 -0.000786004 6 6 -0.003110546 -0.000717564 -0.004838967 7 6 -0.029307820 -0.021368068 0.027895626 8 6 -0.029305224 0.021366529 0.027894994 9 1 -0.000090292 0.000083168 -0.000088506 10 1 -0.000177253 -0.000128983 0.000061914 11 1 -0.000177255 0.000129005 0.000061868 12 1 -0.000090313 -0.000083184 -0.000088575 13 1 -0.002122747 -0.001728076 0.002732077 14 1 -0.002122298 0.001727867 0.002731816 15 16 0.045803402 0.000006058 -0.051453634 16 8 -0.001063421 -0.000003468 -0.014779847 17 8 0.008934689 -0.000000105 0.002993573 18 1 0.002088924 0.001617033 -0.000801069 19 1 0.002088635 -0.001617202 -0.000800673 ------------------------------------------------------------------- Cartesian Forces: Max 0.051453634 RMS 0.012937459 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 = 0.000004357 at pt 67 Maximum DWI gradient std dev = 0.003173881 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95394 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724062 0.709370 -0.640427 2 6 0 0.724046 -0.709382 -0.640406 3 6 0 1.831273 -1.408394 -0.096748 4 6 0 2.903697 -0.707661 0.424558 5 6 0 2.903710 0.707623 0.424547 6 6 0 1.831303 1.408369 -0.096776 7 6 0 -0.561361 1.331799 -0.901295 8 6 0 -0.561399 -1.331790 -0.901239 9 1 0 1.820475 -2.496793 -0.085049 10 1 0 3.755769 -1.236784 0.849175 11 1 0 3.755791 1.236736 0.849161 12 1 0 1.820527 2.496768 -0.085096 13 1 0 -0.658921 2.383316 -0.642517 14 1 0 -0.658970 -2.383304 -0.642443 15 16 0 -1.697471 -0.000001 0.274269 16 8 0 -1.384987 0.000089 1.682608 17 8 0 -3.060605 -0.000033 -0.188754 18 1 0 -1.030447 1.157632 -1.872715 19 1 0 -1.030472 -1.157647 -1.872675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418752 0.000000 3 C 2.450802 1.417792 0.000000 4 C 2.809445 2.425908 1.383069 0.000000 5 C 2.425910 2.809442 2.428868 1.415284 0.000000 6 C 1.417794 2.450800 2.816764 2.428868 1.383069 7 C 1.451820 2.426263 3.725675 4.233664 3.762203 8 C 2.426266 1.451825 2.525461 3.762202 4.233662 9 H 3.433664 2.169197 1.088515 2.152687 3.420726 10 H 3.898421 3.418823 2.151257 1.089173 2.164956 11 H 3.418825 3.898418 3.405177 2.164955 1.089174 12 H 2.169198 3.433662 3.905195 3.420727 2.152687 13 H 2.171345 3.387829 4.569026 4.835808 4.079083 14 H 3.387833 2.171348 2.729385 4.079076 4.835802 15 S 2.683971 2.683952 3.817494 4.657695 4.657702 16 O 3.216777 3.216794 3.936275 4.525088 4.525069 17 O 3.876978 3.876951 5.091406 6.037366 6.037381 18 H 2.190382 2.842986 4.234146 4.922831 4.577937 19 H 2.842988 2.190379 3.377332 4.577931 4.922829 6 7 8 9 10 6 C 0.000000 7 C 2.525462 0.000000 8 C 3.725675 2.663589 0.000000 9 H 3.905195 4.582305 2.774296 0.000000 10 H 3.405177 5.319717 4.659498 2.491137 0.000000 11 H 2.151257 4.659499 5.319714 4.307834 2.473521 12 H 1.088515 2.774297 4.582305 4.993561 4.307835 13 H 2.729390 1.087277 3.725381 5.502148 5.900828 14 H 4.569025 3.725389 1.087279 2.543858 4.798891 15 S 3.817516 2.108646 2.108587 4.328859 5.621208 16 O 3.936239 3.021318 3.021335 4.431029 5.352742 17 O 5.091446 2.920224 2.920144 5.483567 7.004985 18 H 3.377342 1.092718 2.713115 4.967728 6.004147 19 H 4.234149 2.713114 1.092722 3.621714 5.506617 11 12 13 14 15 11 H 0.000000 12 H 2.491137 0.000000 13 H 4.798898 2.543865 0.000000 14 H 5.900820 5.502148 4.766620 0.000000 15 S 5.621218 4.328893 2.756681 2.756624 0.000000 16 O 5.352712 4.430970 3.407807 3.407863 1.442589 17 O 7.005006 5.483631 3.413845 3.413747 1.439626 18 H 5.506626 3.621728 1.775872 3.766933 2.528750 19 H 6.004146 4.967734 3.766930 1.775870 2.528715 16 17 18 19 16 O 0.000000 17 O 2.511910 0.000000 18 H 3.755785 2.880530 0.000000 19 H 3.755805 2.880469 2.315279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1457856 0.7165768 0.6668310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2430579150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284674757000E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.54D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002673916 -0.001095391 0.007974100 2 6 0.002673978 0.001095082 0.007974188 3 6 -0.002885874 0.000474428 -0.004839050 4 6 0.002026310 0.003630879 -0.001067420 5 6 0.002026166 -0.003630886 -0.001067507 6 6 -0.002886203 -0.000474696 -0.004839378 7 6 -0.029164173 -0.021878838 0.028904194 8 6 -0.029161238 0.021877029 0.028903286 9 1 -0.000067117 0.000059926 -0.000099278 10 1 -0.000175265 -0.000134446 0.000051226 11 1 -0.000175268 0.000134470 0.000051182 12 1 -0.000067139 -0.000059945 -0.000099348 13 1 -0.002239109 -0.001783667 0.002891040 14 1 -0.002238657 0.001783451 0.002890786 15 16 0.046735644 0.000006218 -0.053236643 16 8 -0.000601666 -0.000003481 -0.016178455 17 8 0.009736834 0.000000023 0.002676888 18 1 0.001894569 0.001608359 -0.000445081 19 1 0.001894290 -0.001608515 -0.000444730 ------------------------------------------------------------------- Cartesian Forces: Max 0.053236643 RMS 0.013246759 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 = 0.000003764 at pt 67 Maximum DWI gradient std dev = 0.002672914 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19819 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725001 0.709004 -0.636841 2 6 0 0.724985 -0.709016 -0.636820 3 6 0 1.830060 -1.408241 -0.098843 4 6 0 2.904563 -0.706147 0.424027 5 6 0 2.904576 0.706109 0.424016 6 6 0 1.830089 1.408216 -0.098871 7 6 0 -0.573951 1.322261 -0.888524 8 6 0 -0.573987 -1.322253 -0.888469 9 1 0 1.820193 -2.496546 -0.085603 10 1 0 3.754878 -1.237482 0.849394 11 1 0 3.754900 1.237434 0.849378 12 1 0 1.820245 2.496521 -0.085650 13 1 0 -0.670727 2.374017 -0.627163 14 1 0 -0.670774 -2.374005 -0.627090 15 16 0 -1.689807 0.000000 0.265479 16 8 0 -1.385097 0.000088 1.677119 17 8 0 -3.057315 -0.000032 -0.187949 18 1 0 -1.021437 1.165837 -1.874633 19 1 0 -1.021463 -1.165853 -1.874591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418020 0.000000 3 C 2.448126 1.414045 0.000000 4 C 2.806882 2.424039 1.385961 0.000000 5 C 2.424041 2.806879 2.428671 1.412256 0.000000 6 C 1.414047 2.448124 2.816456 2.428672 1.385961 7 C 1.458322 2.424185 3.722701 4.235244 3.768628 8 C 2.424189 1.458327 2.531866 3.768626 4.235242 9 H 3.432034 2.167622 1.088430 2.154324 3.419444 10 H 3.895877 3.415898 2.152496 1.089169 2.163679 11 H 3.415900 3.895874 3.406425 2.163678 1.089169 12 H 2.167622 3.432032 3.904796 3.419444 2.154324 13 H 2.172652 3.384257 4.564924 4.834781 4.082853 14 H 3.384262 2.172655 2.732382 4.082846 4.834775 15 S 2.673605 2.673587 3.808587 4.651023 4.651030 16 O 3.210839 3.210855 3.933785 4.524400 4.524382 17 O 3.874294 3.874266 5.086985 6.034659 6.034673 18 H 2.188806 2.845565 4.232061 4.919516 4.572605 19 H 2.845567 2.188803 3.367969 4.572599 4.919515 6 7 8 9 10 6 C 0.000000 7 C 2.531867 0.000000 8 C 3.722701 2.644514 0.000000 9 H 3.904796 4.578197 2.784897 0.000000 10 H 3.406426 5.320846 4.665450 2.490475 0.000000 11 H 2.152496 4.665452 5.320843 4.308119 2.474917 12 H 1.088430 2.784899 4.578198 4.993066 4.308119 13 H 2.732388 1.088056 3.706757 5.497304 5.899926 14 H 4.564923 3.706765 1.088058 2.552085 4.801883 15 S 3.808608 2.079720 2.079663 4.321585 5.613993 16 O 3.933750 2.998103 2.998120 4.428798 5.351267 17 O 5.087024 2.899373 2.899295 5.480249 7.000953 18 H 3.367979 1.094132 2.713544 4.968755 6.000787 19 H 4.232064 2.713542 1.094136 3.611956 5.498969 11 12 13 14 15 11 H 0.000000 12 H 2.490475 0.000000 13 H 4.801892 2.552094 0.000000 14 H 5.899918 5.497304 4.748022 0.000000 15 S 5.614002 4.321617 2.733366 2.733314 0.000000 16 O 5.351238 4.428741 3.384609 3.384665 1.444153 17 O 7.000974 5.480313 3.394823 3.394727 1.440720 18 H 5.498978 3.611971 1.771689 3.769590 2.527049 19 H 6.000787 4.968762 3.769585 1.771687 2.527013 16 17 18 19 16 O 0.000000 17 O 2.504953 0.000000 18 H 3.755817 2.889456 0.000000 19 H 3.755835 2.889393 2.331690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628092 0.7185261 0.6681733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5703766259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344864032961E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.46D-05 Max=9.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483288 -0.000505978 0.008400713 2 6 0.001483425 0.000505663 0.008400797 3 6 -0.002614065 0.000215166 -0.004713931 4 6 0.001920518 0.003246626 -0.001371183 5 6 0.001920369 -0.003246628 -0.001371291 6 6 -0.002614423 -0.000215444 -0.004714295 7 6 -0.028309055 -0.021719318 0.029269103 8 6 -0.028305820 0.021717234 0.029267904 9 1 -0.000042873 0.000035149 -0.000114394 10 1 -0.000166749 -0.000134460 0.000031976 11 1 -0.000166753 0.000134487 0.000031930 12 1 -0.000042898 -0.000035172 -0.000114467 13 1 -0.002299388 -0.001790381 0.003002801 14 1 -0.002298940 0.001790163 0.003002563 15 16 0.046515530 0.000006328 -0.053778269 16 8 -0.000047194 -0.000003447 -0.017270938 17 8 0.010311882 0.000000162 0.002214290 18 1 0.001636696 0.001566721 -0.000086802 19 1 0.001636448 -0.001566871 -0.000086508 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778269 RMS 0.013249632 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 = 0.000003282 at pt 67 Maximum DWI gradient std dev = 0.002286143 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44244 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725427 0.708866 -0.633042 2 6 0 0.725411 -0.708877 -0.633021 3 6 0 1.828957 -1.408200 -0.100887 4 6 0 2.905381 -0.704798 0.423353 5 6 0 2.905394 0.704760 0.423342 6 6 0 1.828986 1.408174 -0.100915 7 6 0 -0.586190 1.312809 -0.875565 8 6 0 -0.586225 -1.312802 -0.875510 9 1 0 1.820031 -2.496424 -0.086256 10 1 0 3.754035 -1.238176 0.849491 11 1 0 3.754057 1.238128 0.849476 12 1 0 1.820083 2.496399 -0.086303 13 1 0 -0.682851 2.364684 -0.611147 14 1 0 -0.682895 -2.364673 -0.611075 15 16 0 -1.682169 0.000001 0.256583 16 8 0 -1.385011 0.000087 1.671252 17 8 0 -3.053831 -0.000032 -0.187309 18 1 0 -1.013736 1.173892 -1.874684 19 1 0 -1.013764 -1.173909 -1.874641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.446004 1.410685 0.000000 4 C 2.804749 2.422440 1.388629 0.000000 5 C 2.422441 2.804746 2.428607 1.409558 0.000000 6 C 1.410687 2.446002 2.816374 2.428608 1.388629 7 C 1.464207 2.422053 3.719805 4.236626 3.774658 8 C 2.422057 1.464211 2.538158 3.774656 4.236623 9 H 3.430892 2.166211 1.088359 2.155832 3.418374 10 H 3.893757 3.413292 2.153614 1.089173 2.162589 11 H 3.413294 3.893754 3.407675 2.162589 1.089174 12 H 2.166211 3.430890 3.904636 3.418375 2.155832 13 H 2.173812 3.380896 4.561162 4.833976 4.086688 14 H 3.380902 2.173814 2.735788 4.086680 4.833970 15 S 2.662788 2.662771 3.799845 4.644370 4.644377 16 O 3.204073 3.204090 3.931074 4.523449 4.523431 17 O 3.870918 3.870890 5.082521 6.031734 6.031749 18 H 2.186918 2.848013 4.230184 4.916292 4.567340 19 H 2.848015 2.186916 3.358892 4.567334 4.916291 6 7 8 9 10 6 C 0.000000 7 C 2.538159 0.000000 8 C 3.719806 2.625611 0.000000 9 H 3.904636 4.574185 2.795345 0.000000 10 H 3.407676 5.321738 4.671087 2.489816 0.000000 11 H 2.153614 4.671090 5.321735 4.308472 2.476304 12 H 1.088359 2.795347 4.574186 4.992823 4.308472 13 H 2.735795 1.088899 3.688242 5.492750 5.899154 14 H 4.561161 3.688250 1.088901 2.560749 4.805060 15 S 3.799865 2.050950 2.050898 4.314520 5.606866 16 O 3.931039 2.974497 2.974515 4.426478 5.349616 17 O 5.082560 2.878629 2.878553 5.476926 6.996785 18 H 3.358901 1.095597 2.713810 4.969903 5.997570 19 H 4.230188 2.713806 1.095601 3.602466 5.491533 11 12 13 14 15 11 H 0.000000 12 H 2.489816 0.000000 13 H 4.805070 2.560759 0.000000 14 H 5.899146 5.492751 4.729357 0.000000 15 S 5.606874 4.314551 2.709856 2.709809 0.000000 16 O 5.349587 4.426421 3.360609 3.360667 1.445542 17 O 6.996807 5.476989 3.375362 3.375269 1.441699 18 H 5.491541 3.602480 1.767483 3.771950 2.523316 19 H 5.997570 4.969910 3.771944 1.767481 2.523281 16 17 18 19 16 O 0.000000 17 O 2.497841 0.000000 18 H 3.753576 2.896087 0.000000 19 H 3.753592 2.896023 2.347801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1801867 0.7205558 0.6695173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9107229413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000113 0.000000 0.000326 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404308043034E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336637 -0.000071103 0.008742270 2 6 0.000336885 0.000070764 0.008742326 3 6 -0.002331900 -0.000037472 -0.004494739 4 6 0.001765414 0.002813026 -0.001687489 5 6 0.001765268 -0.002813007 -0.001687621 6 6 -0.002332291 0.000037169 -0.004495126 7 6 -0.026889102 -0.020934308 0.029052044 8 6 -0.026885609 0.020931969 0.029050567 9 1 -0.000019867 0.000010940 -0.000133741 10 1 -0.000152894 -0.000129512 0.000004480 11 1 -0.000152905 0.000129538 0.000004429 12 1 -0.000019896 -0.000010958 -0.000133813 13 1 -0.002303479 -0.001750819 0.003070287 14 1 -0.002303044 0.001750603 0.003070064 15 16 0.045266083 0.000006403 -0.053178947 16 8 0.000578727 -0.000003372 -0.018034012 17 8 0.010649201 0.000000300 0.001620271 18 1 0.001346486 0.001509441 0.000244259 19 1 0.001346284 -0.001509601 0.000244490 ------------------------------------------------------------------- Cartesian Forces: Max 0.053178947 RMS 0.012981070 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= -0.0001025932 Current lowest Hessian eigenvalue = 0.0003997260 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001995655 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68669 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725359 0.708893 -0.628985 2 6 0 0.725343 -0.708905 -0.628964 3 6 0 1.827947 -1.408268 -0.102877 4 6 0 2.906146 -0.703610 0.422510 5 6 0 2.906159 0.703572 0.422499 6 6 0 1.827977 1.408243 -0.102906 7 6 0 -0.598063 1.303545 -0.862417 8 6 0 -0.598096 -1.303539 -0.862363 9 1 0 1.819982 -2.496425 -0.087045 10 1 0 3.753253 -1.238852 0.849420 11 1 0 3.753274 1.238805 0.849405 12 1 0 1.820034 2.496400 -0.087093 13 1 0 -0.695233 2.355385 -0.594371 14 1 0 -0.695275 -2.355376 -0.594300 15 16 0 -1.674583 0.000002 0.247597 16 8 0 -1.384699 0.000086 1.664996 17 8 0 -3.050162 -0.000032 -0.186873 18 1 0 -1.007367 1.181895 -1.872999 19 1 0 -1.007396 -1.181913 -1.872954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417797 0.000000 3 C 2.444353 1.407697 0.000000 4 C 2.802970 2.421059 1.391075 0.000000 5 C 2.421061 2.802967 2.428668 1.407182 0.000000 6 C 1.407699 2.444351 2.816511 2.428669 1.391075 7 C 1.469540 2.419888 3.717036 4.237829 3.780284 8 C 2.419893 1.469543 2.544302 3.780282 4.237826 9 H 3.430154 2.164980 1.088301 2.157217 3.417513 10 H 3.891983 3.410968 2.154617 1.089186 2.161675 11 H 3.410969 3.891980 3.408918 2.161675 1.089186 12 H 2.164980 3.430153 3.904708 3.417513 2.157217 13 H 2.174906 3.377737 4.557751 4.833366 4.090542 14 H 3.377743 2.174908 2.739554 4.090534 4.833360 15 S 2.651536 2.651520 3.791276 4.637752 4.637758 16 O 3.196419 3.196435 3.928095 4.522202 4.522184 17 O 3.866859 3.866832 5.078005 6.028597 6.028612 18 H 2.184867 2.850444 4.228627 4.913256 4.562214 19 H 2.850447 2.184865 3.350161 4.562208 4.913255 6 7 8 9 10 6 C 0.000000 7 C 2.544305 0.000000 8 C 3.717037 2.607084 0.000000 9 H 3.904708 4.570330 2.805565 0.000000 10 H 3.408919 5.322417 4.676390 2.489175 0.000000 11 H 2.154617 4.676394 5.322413 4.308886 2.477657 12 H 1.088301 2.805569 4.570331 4.992824 4.308886 13 H 2.739563 1.089798 3.670011 5.488510 5.898483 14 H 4.557751 3.670019 1.089800 2.569770 4.808363 15 S 3.791295 2.022438 2.022389 4.307681 5.599853 16 O 3.928061 2.950529 2.950547 4.424047 5.347773 17 O 5.078044 2.858053 2.857979 5.473595 6.992499 18 H 3.350170 1.097089 2.714087 4.971275 5.994588 19 H 4.228631 2.714082 1.097093 3.593254 5.484372 11 12 13 14 15 11 H 0.000000 12 H 2.489175 0.000000 13 H 4.808373 2.569783 0.000000 14 H 5.898475 5.488512 4.710761 0.000000 15 S 5.599861 4.307710 2.686237 2.686194 0.000000 16 O 5.347745 4.423992 3.335796 3.335855 1.446738 17 O 6.992520 5.473658 3.355553 3.355463 1.442561 18 H 5.484380 3.593269 1.763348 3.774223 2.517733 19 H 5.994589 4.971282 3.774215 1.763346 2.517697 16 17 18 19 16 O 0.000000 17 O 2.490620 0.000000 18 H 3.749194 2.900514 0.000000 19 H 3.749209 2.900449 2.363808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1978878 0.7226683 0.6708594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2633693428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461915136116E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706949 0.000223037 0.009006685 2 6 -0.000706598 -0.000223405 0.009006694 3 6 -0.002063210 -0.000267001 -0.004205064 4 6 0.001575615 0.002366462 -0.002007684 5 6 0.001575440 -0.002366437 -0.002007853 6 6 -0.002063654 0.000266709 -0.004205478 7 6 -0.025011439 -0.019568362 0.028300263 8 6 -0.025007765 0.019565804 0.028298527 9 1 0.000000452 -0.000011300 -0.000156751 10 1 -0.000134656 -0.000120238 -0.000030946 11 1 -0.000134664 0.000120272 -0.000030994 12 1 0.000000420 0.000011270 -0.000156824 13 1 -0.002252436 -0.001668034 0.003095960 14 1 -0.002252019 0.001667820 0.003095770 15 16 0.043083907 0.000006385 -0.051522799 16 8 0.001255793 -0.000003255 -0.018447343 17 8 0.010741907 0.000000440 0.000909036 18 1 0.001050000 0.001450484 0.000529321 19 1 0.001049855 -0.001450652 0.000529481 ------------------------------------------------------------------- Cartesian Forces: Max 0.051522799 RMS 0.012468130 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001787168 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93094 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724815 0.709037 -0.624611 2 6 0 0.724800 -0.709049 -0.624591 3 6 0 1.827010 -1.408443 -0.104817 4 6 0 2.906853 -0.702574 0.421472 5 6 0 2.906866 0.702536 0.421461 6 6 0 1.827039 1.408418 -0.104845 7 6 0 -0.609550 1.294588 -0.849079 8 6 0 -0.609582 -1.294583 -0.849026 9 1 0 1.820036 -2.496543 -0.088015 10 1 0 3.752545 -1.239500 0.849121 11 1 0 3.752567 1.239453 0.849105 12 1 0 1.820088 2.496518 -0.088063 13 1 0 -0.707804 2.346199 -0.576705 14 1 0 -0.707844 -2.346190 -0.576635 15 16 0 -1.667079 0.000003 0.238538 16 8 0 -1.384120 0.000085 1.658335 17 8 0 -3.046316 -0.000032 -0.186690 18 1 0 -1.002311 1.190003 -1.869708 19 1 0 -1.002340 -1.190022 -1.869662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418086 0.000000 3 C 2.443101 1.405057 0.000000 4 C 2.801469 2.419844 1.393303 0.000000 5 C 2.419846 2.801465 2.428845 1.405110 0.000000 6 C 1.405058 2.443099 2.816861 2.428846 1.393303 7 C 1.474376 2.417736 3.714449 4.238873 3.785496 8 C 2.417740 1.474379 2.550253 3.785492 4.238870 9 H 3.429751 2.163930 1.088252 2.158489 3.416851 10 H 3.890480 3.408878 2.155511 1.089206 2.160919 11 H 3.408880 3.890477 3.410145 2.160919 1.089206 12 H 2.163931 3.429749 3.905003 3.416852 2.158489 13 H 2.176004 3.374787 4.554701 4.832920 4.094362 14 H 3.374793 2.176005 2.743623 4.094353 4.832914 15 S 2.639869 2.639854 3.782891 4.631191 4.631196 16 O 3.187799 3.187815 3.924795 4.520621 4.520603 17 O 3.862122 3.862095 5.073424 6.025251 6.025266 18 H 2.182786 2.853002 4.227507 4.910490 4.557273 19 H 2.853005 2.182785 3.341797 4.557268 4.910490 6 7 8 9 10 6 C 0.000000 7 C 2.550256 0.000000 8 C 3.714450 2.589171 0.000000 9 H 3.905003 4.566704 2.815473 0.000000 10 H 3.410146 5.322910 4.681334 2.488568 0.000000 11 H 2.155511 4.681339 5.322906 4.309354 2.478953 12 H 1.088252 2.815479 4.566706 4.993061 4.309355 13 H 2.743632 1.090746 3.652273 5.484610 5.897876 14 H 4.554701 3.652281 1.090748 2.579057 4.811717 15 S 3.782909 1.994299 1.994254 4.301087 5.592987 16 O 3.924761 2.926230 2.926250 4.421482 5.345721 17 O 5.073463 2.837716 2.837645 5.470255 6.988112 18 H 3.341806 1.098582 2.714626 4.972996 5.991926 19 H 4.227511 2.714620 1.098585 3.584281 5.477515 11 12 13 14 15 11 H 0.000000 12 H 2.488568 0.000000 13 H 4.811728 2.579070 0.000000 14 H 5.897867 5.484612 4.692389 0.000000 15 S 5.592994 4.301114 2.662604 2.662567 0.000000 16 O 5.345693 4.421428 3.310144 3.310204 1.447719 17 O 6.988133 5.470318 3.335498 3.335411 1.443300 18 H 5.477522 3.584295 1.759369 3.776693 2.510521 19 H 5.991926 4.973004 3.776684 1.759367 2.510486 16 17 18 19 16 O 0.000000 17 O 2.483348 0.000000 18 H 3.742829 2.902876 0.000000 19 H 3.742843 2.902810 2.380024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2158702 0.7248671 0.6721946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6273530773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516710228946E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.81D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001611938 0.000401906 0.009193914 2 6 -0.001611467 -0.000402316 0.009193861 3 6 -0.001821939 -0.000462668 -0.003861889 4 6 0.001364580 0.001933115 -0.002323755 5 6 0.001364391 -0.001933067 -0.002323958 6 6 -0.001822441 0.000462361 -0.003862320 7 6 -0.022756133 -0.017667674 0.027051539 8 6 -0.022752346 0.017664952 0.027049591 9 1 0.000017331 -0.000030458 -0.000182462 10 1 -0.000112556 -0.000107434 -0.000073888 11 1 -0.000112570 0.000107469 -0.000073941 12 1 0.000017293 0.000030431 -0.000182535 13 1 -0.002147920 -0.001545416 0.003081542 14 1 -0.002147530 0.001545215 0.003081382 15 16 0.040048404 0.000006302 -0.048885742 16 8 0.001963419 -0.000003106 -0.018491705 17 8 0.010584945 0.000000577 0.000095293 18 1 0.000768281 0.001400360 0.000757486 19 1 0.000768196 -0.001400547 0.000757587 ------------------------------------------------------------------- Cartesian Forces: Max 0.048885742 RMS 0.011733560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652588 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17518 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723803 0.709262 -0.619849 2 6 0 0.723788 -0.709274 -0.619828 3 6 0 1.826122 -1.408722 -0.106708 4 6 0 2.907500 -0.701680 0.420198 5 6 0 2.907512 0.701642 0.420187 6 6 0 1.826151 1.408696 -0.106736 7 6 0 -0.620621 1.286088 -0.835544 8 6 0 -0.620651 -1.286084 -0.835492 9 1 0 1.820186 -2.496777 -0.089217 10 1 0 3.751933 -1.240108 0.848515 11 1 0 3.751955 1.240061 0.848498 12 1 0 1.820237 2.496751 -0.089266 13 1 0 -0.720481 2.337217 -0.557976 14 1 0 -0.720519 -2.337210 -0.557907 15 16 0 -1.659695 0.000004 0.229422 16 8 0 -1.383223 0.000084 1.651251 17 8 0 -3.042302 -0.000032 -0.186826 18 1 0 -0.998509 1.198442 -1.864929 19 1 0 -0.998538 -1.198462 -1.864883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442187 1.402734 0.000000 4 C 2.800176 2.418742 1.395319 0.000000 5 C 2.418744 2.800173 2.429127 1.403322 0.000000 6 C 1.402735 2.442185 2.817418 2.429128 1.395319 7 C 1.478759 2.415665 3.712109 4.239781 3.790272 8 C 2.415670 1.478762 2.555947 3.790268 4.239778 9 H 3.429622 2.163054 1.088212 2.159659 3.416380 10 H 3.889178 3.406975 2.156300 1.089233 2.160302 11 H 3.406977 3.889175 3.411348 2.160301 1.089233 12 H 2.163055 3.429621 3.905517 3.416380 2.159659 13 H 2.177159 3.372068 4.552020 4.832594 4.098078 14 H 3.372075 2.177161 2.747917 4.098068 4.832587 15 S 2.627807 2.627793 3.774708 4.624719 4.624724 16 O 3.178110 3.178126 3.921103 4.518658 4.518641 17 O 3.856702 3.856676 5.068766 6.021705 6.021720 18 H 2.180798 2.855864 4.226959 4.908072 4.552534 19 H 2.855868 2.180796 3.333781 4.552529 4.908072 6 7 8 9 10 6 C 0.000000 7 C 2.555952 0.000000 8 C 3.712111 2.572171 0.000000 9 H 3.905517 4.563399 2.824958 0.000000 10 H 3.411349 5.323246 4.685882 2.488012 0.000000 11 H 2.156300 4.685887 5.323242 4.309871 2.480169 12 H 1.088212 2.824965 4.563401 4.993528 4.309872 13 H 2.747927 1.091737 3.635284 5.481078 5.897284 14 H 4.552021 3.635292 1.091738 2.588496 4.815027 15 S 3.774724 1.966682 1.966642 4.294767 5.586312 16 O 3.921070 2.901641 2.901661 4.418752 5.343435 17 O 5.068803 2.817708 2.817640 5.466906 6.983649 18 H 3.333789 1.100052 2.715766 4.975222 5.989658 19 H 4.226964 2.715759 1.100055 3.575446 5.470945 11 12 13 14 15 11 H 0.000000 12 H 2.488012 0.000000 13 H 4.815039 2.588511 0.000000 14 H 5.897275 5.481081 4.674427 0.000000 15 S 5.586318 4.294792 2.639069 2.639036 0.000000 16 O 5.343408 4.418700 3.283611 3.283672 1.448459 17 O 6.983671 5.466968 3.315319 3.315235 1.443906 18 H 5.470952 3.575460 1.755630 3.779738 2.501946 19 H 5.989659 4.975230 3.779729 1.755627 2.501913 16 17 18 19 16 O 0.000000 17 O 2.476100 0.000000 18 H 3.734648 2.903354 0.000000 19 H 3.734662 2.903289 2.396904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2340738 0.7271568 0.6735158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0013686688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567820625762E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002357441 0.000493437 0.009297144 2 6 -0.002356857 -0.000493899 0.009297024 3 6 -0.001614492 -0.000617638 -0.003476978 4 6 0.001145549 0.001531110 -0.002627653 5 6 0.001145336 -0.001531037 -0.002627896 6 6 -0.001615068 0.000617323 -0.003477415 7 6 -0.020188648 -0.015285739 0.025340983 8 6 -0.020184843 0.015282929 0.025338898 9 1 0.000030539 -0.000045955 -0.000209523 10 1 -0.000086878 -0.000091891 -0.000123986 11 1 -0.000086896 0.000091930 -0.000124044 12 1 0.000030494 0.000045927 -0.000209596 13 1 -0.001992020 -0.001386926 0.003027727 14 1 -0.001991661 0.001386741 0.003027601 15 16 0.036233801 0.000006113 -0.045346370 16 8 0.002679083 -0.000002929 -0.018148290 17 8 0.010174235 0.000000712 -0.000804723 18 1 0.000517896 0.001366181 0.000923524 19 1 0.000517871 -0.001366389 0.000923573 ------------------------------------------------------------------- Cartesian Forces: Max 0.045346370 RMS 0.010799886 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592329 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41942 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722318 0.709543 -0.614601 2 6 0 0.722303 -0.709555 -0.614580 3 6 0 1.825258 -1.409102 -0.108551 4 6 0 2.908085 -0.700916 0.418637 5 6 0 2.908098 0.700878 0.418625 6 6 0 1.825287 1.409076 -0.108580 7 6 0 -0.631227 1.278237 -0.821806 8 6 0 -0.631254 -1.278235 -0.821755 9 1 0 1.820427 -2.497123 -0.090716 10 1 0 3.751447 -1.240662 0.847490 11 1 0 3.751468 1.240615 0.847473 12 1 0 1.820478 2.497098 -0.090765 13 1 0 -0.733152 2.328559 -0.537956 14 1 0 -0.733187 -2.328554 -0.537888 15 16 0 -1.652491 0.000005 0.220274 16 8 0 -1.381940 0.000083 1.643722 17 8 0 -3.038134 -0.000032 -0.187371 18 1 0 -0.995867 1.207529 -1.858762 19 1 0 -0.995897 -1.207551 -1.858716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419098 0.000000 3 C 2.441561 1.400693 0.000000 4 C 2.799027 2.417696 1.397129 0.000000 5 C 2.417698 2.799024 2.429501 1.401794 0.000000 6 C 1.400694 2.441559 2.818178 2.429502 1.397129 7 C 1.482710 2.413774 3.710100 4.240575 3.794579 8 C 2.413780 1.482712 2.561297 3.794574 4.240571 9 H 3.429724 2.162339 1.088178 2.160741 3.416090 10 H 3.888011 3.405207 2.156986 1.089266 2.159801 11 H 3.405209 3.888008 3.412516 2.159800 1.089266 12 H 2.162339 3.429722 3.906243 3.416090 2.160741 13 H 2.178413 3.369624 4.549722 4.832329 4.101597 14 H 3.369631 2.178414 2.752338 4.101586 4.832321 15 S 2.615373 2.615360 3.766756 4.618387 4.618391 16 O 3.167216 3.167232 3.916936 4.516255 4.516238 17 O 3.850587 3.850561 5.064018 6.017974 6.017988 18 H 2.179011 2.859250 4.227144 4.906073 4.547981 19 H 2.859254 2.179010 3.326051 4.547977 4.906074 6 7 8 9 10 6 C 0.000000 7 C 2.561302 0.000000 8 C 3.710102 2.556472 0.000000 9 H 3.906243 4.560531 2.833875 0.000000 10 H 3.412517 5.323460 4.689975 2.487522 0.000000 11 H 2.156987 4.689981 5.323456 4.310430 2.481277 12 H 1.088178 2.833884 4.560534 4.994221 4.310431 13 H 2.752349 1.092765 3.619377 5.477956 5.896646 14 H 4.549722 3.619384 1.092767 2.597946 4.818166 15 S 3.766771 1.939790 1.939754 4.288767 5.579893 16 O 3.916903 2.876817 2.876839 4.415820 5.340889 17 O 5.064055 2.798156 2.798092 5.463554 6.979148 18 H 3.326059 1.101473 2.717968 4.978147 5.987857 19 H 4.227149 2.717960 1.101476 3.566581 5.464606 11 12 13 14 15 11 H 0.000000 12 H 2.487522 0.000000 13 H 4.818180 2.597963 0.000000 14 H 5.896637 5.477959 4.657113 0.000000 15 S 5.579898 4.288791 2.615772 2.615744 0.000000 16 O 5.340863 4.415768 3.256140 3.256202 1.448931 17 O 6.979169 5.463616 3.295176 3.295096 1.444362 18 H 5.464613 3.566596 1.752215 3.783859 2.492320 19 H 5.987859 4.978156 3.783849 1.752213 2.492290 16 17 18 19 16 O 0.000000 17 O 2.468984 0.000000 18 H 3.724833 2.902172 0.000000 19 H 3.724847 2.902108 2.415080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524077 0.7295432 0.6748120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3834779238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000214 0.000000 0.000507 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614483883982E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002930834 0.000523316 0.009303415 2 6 -0.002930144 -0.000523835 0.009303225 3 6 -0.001441512 -0.000727858 -0.003058277 4 6 0.000932427 0.001172444 -0.002910847 5 6 0.000932189 -0.001172342 -0.002911131 6 6 -0.001442169 0.000727534 -0.003058711 7 6 -0.017372655 -0.012493577 0.023209722 8 6 -0.017368947 0.012490784 0.023207597 9 1 0.000040173 -0.000057374 -0.000236132 10 1 -0.000057617 -0.000074434 -0.000180718 11 1 -0.000057641 0.000074477 -0.000180782 12 1 0.000040119 0.000057345 -0.000236204 13 1 -0.001787347 -0.001197580 0.002934030 14 1 -0.001787026 0.001197419 0.002933942 15 16 0.031724758 0.000005794 -0.041000352 16 8 0.003375877 -0.000002726 -0.017399940 17 8 0.009507319 0.000000840 -0.001771466 18 1 0.000311501 0.001351569 0.001026311 19 1 0.000311531 -0.001351796 0.001026319 ------------------------------------------------------------------- Cartesian Forces: Max 0.041000352 RMS 0.009694340 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615209 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66364 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720343 0.709864 -0.608746 2 6 0 0.720329 -0.709877 -0.608725 3 6 0 1.824390 -1.409585 -0.110344 4 6 0 2.908614 -0.700271 0.416714 5 6 0 2.908626 0.700233 0.416703 6 6 0 1.824418 1.409558 -0.110373 7 6 0 -0.641283 1.271298 -0.807861 8 6 0 -0.641308 -1.271298 -0.807812 9 1 0 1.820757 -2.497583 -0.092588 10 1 0 3.751136 -1.241147 0.845889 11 1 0 3.751157 1.241100 0.845872 12 1 0 1.820808 2.497557 -0.092638 13 1 0 -0.745650 2.320387 -0.516357 14 1 0 -0.745683 -2.320383 -0.516290 15 16 0 -1.645552 0.000007 0.211127 16 8 0 -1.380181 0.000081 1.635730 17 8 0 -3.033836 -0.000031 -0.188453 18 1 0 -0.994251 1.217694 -1.851283 19 1 0 -0.994280 -1.217717 -1.851237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.441186 1.398901 0.000000 4 C 2.797960 2.416653 1.398734 0.000000 5 C 2.416655 2.797956 2.429954 1.400504 0.000000 6 C 1.398903 2.441183 2.819143 2.429955 1.398735 7 C 1.486230 2.412198 3.708531 4.241277 3.798358 8 C 2.412203 1.486231 2.566174 3.798352 4.241273 9 H 3.430022 2.161766 1.088149 2.161747 3.415971 10 H 3.886916 3.403520 2.157569 1.089304 2.159393 11 H 3.403522 3.886912 3.413636 2.159393 1.089304 12 H 2.161767 3.430020 3.907183 3.415972 2.161747 13 H 2.179783 3.367511 4.547817 4.832043 4.104782 14 H 3.367518 2.179785 2.756741 4.104770 4.832035 15 S 2.602604 2.602592 3.759094 4.612274 4.612278 16 O 3.154943 3.154959 3.912187 4.513342 4.513325 17 O 3.843755 3.843730 5.059180 6.014089 6.014103 18 H 2.177527 2.863436 4.228262 4.904565 4.543564 19 H 2.863440 2.177526 3.318497 4.543560 4.904565 6 7 8 9 10 6 C 0.000000 7 C 2.566181 0.000000 8 C 3.708533 2.542596 0.000000 9 H 3.907183 4.558259 2.842021 0.000000 10 H 3.413637 5.323591 4.693528 2.487114 0.000000 11 H 2.157570 4.693535 5.323586 4.311021 2.482248 12 H 1.088149 2.842032 4.558262 4.995140 4.311022 13 H 2.756752 1.093826 3.605002 5.475296 5.895874 14 H 4.547818 3.605008 1.093827 2.607209 4.820961 15 S 3.759107 1.913916 1.913885 4.283164 5.573834 16 O 3.912155 2.851860 2.851883 4.412643 5.338063 17 O 5.059216 2.779254 2.779193 5.460222 6.974674 18 H 3.318505 1.102810 2.721852 4.982024 5.986597 19 H 4.228267 2.721845 1.102813 3.557434 5.458389 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 4.820975 2.607227 0.000000 14 H 5.895864 5.475299 4.640770 0.000000 15 S 5.573839 4.283185 2.592918 2.592895 0.000000 16 O 5.338037 4.412592 3.227681 3.227744 1.449109 17 O 6.974695 5.460283 3.275310 3.275233 1.444644 18 H 5.458396 3.557448 1.749218 3.789720 2.482033 19 H 5.986598 4.982033 3.789711 1.749216 2.482005 16 17 18 19 16 O 0.000000 17 O 2.462157 0.000000 18 H 3.713594 2.899614 0.000000 19 H 3.713609 2.899551 2.435411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707274 0.7320306 0.6760656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7705351597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000226 0.000000 0.000550 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656083888460E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323120 0.000512627 0.009193947 2 6 -0.003322344 -0.000513202 0.009193690 3 6 -0.001298661 -0.000790870 -0.002611483 4 6 0.000740680 0.000864457 -0.003163720 5 6 0.000740405 -0.000864322 -0.003164046 6 6 -0.001299401 0.000790542 -0.002611909 7 6 -0.014384715 -0.009395510 0.020716705 8 6 -0.014381245 0.009392860 0.020714669 9 1 0.000046503 -0.000064368 -0.000259853 10 1 -0.000024538 -0.000055958 -0.000243213 11 1 -0.000024566 0.000056008 -0.000243282 12 1 0.000046438 0.000064338 -0.000259922 13 1 -0.001537842 -0.000984625 0.002798905 14 1 -0.001537562 0.000984492 0.002798857 15 16 0.026638514 0.000005310 -0.035980903 16 8 0.004018805 -0.000002501 -0.016235617 17 8 0.008586264 0.000000961 -0.002779009 18 1 0.000158156 0.001356032 0.001068101 19 1 0.000158230 -0.001356271 0.001068084 ------------------------------------------------------------------- Cartesian Forces: Max 0.035980903 RMS 0.008455360 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 = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.001736780 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90782 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717848 0.710217 -0.602134 2 6 0 0.717834 -0.710231 -0.602114 3 6 0 1.823487 -1.410169 -0.112073 4 6 0 2.909096 -0.699733 0.414331 5 6 0 2.909108 0.699695 0.414319 6 6 0 1.823515 1.410142 -0.112103 7 6 0 -0.650650 1.265629 -0.793729 8 6 0 -0.650673 -1.265630 -0.793681 9 1 0 1.821180 -2.498155 -0.094925 10 1 0 3.751084 -1.241545 0.843482 11 1 0 3.751104 1.241499 0.843464 12 1 0 1.821230 2.498129 -0.094976 13 1 0 -0.757703 2.312929 -0.492840 14 1 0 -0.757733 -2.312925 -0.492773 15 16 0 -1.639013 0.000008 0.202039 16 8 0 -1.377829 0.000080 1.627278 17 8 0 -3.029458 -0.000031 -0.190254 18 1 0 -0.993461 1.229509 -1.842553 19 1 0 -0.993489 -1.229534 -1.842507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420448 0.000000 3 C 2.441032 1.397327 0.000000 4 C 2.796914 2.415554 1.400131 0.000000 5 C 2.415556 2.796910 2.430470 1.399427 0.000000 6 C 1.397328 2.441029 2.820311 2.430471 1.400132 7 C 1.489287 2.411117 3.707547 4.241915 3.801518 8 C 2.411123 1.489288 2.570398 3.801511 4.241911 9 H 3.430489 2.161316 1.088124 2.162690 3.416015 10 H 3.885833 3.401859 2.158043 1.089346 2.159054 11 H 3.401861 3.885829 3.414689 2.159053 1.089346 12 H 2.161317 3.430487 3.908336 3.416016 2.162690 13 H 2.181256 3.365805 4.546315 4.831614 4.107428 14 H 3.365812 2.181257 2.760905 4.107416 4.831606 15 S 2.589572 2.589561 3.751822 4.606517 4.606520 16 O 3.141087 3.141103 3.906734 4.509845 4.509829 17 O 3.836196 3.836171 5.054273 6.010119 6.010132 18 H 2.176438 2.868764 4.230562 4.903616 4.539187 19 H 2.868769 2.176437 3.310949 4.539183 4.903616 6 7 8 9 10 6 C 0.000000 7 C 2.570407 0.000000 8 C 3.707548 2.531259 0.000000 9 H 3.908336 4.556790 2.849111 0.000000 10 H 3.414690 5.323686 4.696418 2.486806 0.000000 11 H 2.158043 4.696427 5.323681 4.311635 2.483043 12 H 1.088124 2.849123 4.556794 4.996284 4.311635 13 H 2.760918 1.094911 3.592777 5.473161 5.894844 14 H 4.546315 3.592783 1.094912 2.615986 4.823159 15 S 3.751834 1.889500 1.889475 4.278076 5.568307 16 O 3.906702 2.826955 2.826980 4.409174 5.334951 17 O 5.054309 2.761304 2.761247 5.456959 6.970345 18 H 3.310957 1.104018 2.728251 4.987172 5.985950 19 H 4.230568 2.728244 1.104021 3.547647 5.452124 11 12 13 14 15 11 H 0.000000 12 H 2.486806 0.000000 13 H 4.823174 2.616006 0.000000 14 H 5.894834 5.473165 4.625853 0.000000 15 S 5.568311 4.278096 2.570830 2.570812 0.000000 16 O 5.334926 4.409124 3.198238 3.198300 1.448973 17 O 6.970365 5.457018 3.256103 3.256030 1.444726 18 H 5.452131 3.547662 1.746741 3.798198 2.471592 19 H 5.985951 4.987182 3.798189 1.746739 2.471567 16 17 18 19 16 O 0.000000 17 O 2.455871 0.000000 18 H 3.701210 2.896056 0.000000 19 H 3.701226 2.895995 2.459043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2887937 0.7346173 0.6772475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1571318396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000226 0.000000 0.000592 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692220344189E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.23D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526442 0.000477038 0.008944986 2 6 -0.003525622 -0.000477662 0.008944689 3 6 -0.001177085 -0.000805176 -0.002142274 4 6 0.000588785 0.000610941 -0.003374824 5 6 0.000588473 -0.000610767 -0.003375186 6 6 -0.001177908 0.000804845 -0.002142675 7 6 -0.011332104 -0.006152794 0.017955695 8 6 -0.011329023 0.006150429 0.017953898 9 1 0.000049815 -0.000066636 -0.000277351 10 1 0.000012597 -0.000037483 -0.000309846 11 1 0.000012564 0.000037539 -0.000309920 12 1 0.000049739 0.000066604 -0.000277416 13 1 -0.001250836 -0.000759016 0.002620348 14 1 -0.001250604 0.000758921 0.002620340 15 16 0.021156862 0.000004644 -0.030487518 16 8 0.004559276 -0.000002261 -0.014662511 17 8 0.007425640 0.000001071 -0.003789637 18 1 0.000062885 0.001373871 0.001054614 19 1 0.000062988 -0.001374110 0.001054588 ------------------------------------------------------------------- Cartesian Forces: Max 0.030487518 RMS 0.007141149 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 = 0.000001713 at pt 33 Maximum DWI gradient std dev = 0.001976399 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 4.15193 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714804 0.710596 -0.594607 2 6 0 0.714791 -0.710610 -0.594587 3 6 0 1.822523 -1.410852 -0.113705 4 6 0 2.909562 -0.699290 0.411355 5 6 0 2.909574 0.699253 0.411343 6 6 0 1.822550 1.410825 -0.113734 7 6 0 -0.659112 1.261697 -0.779473 8 6 0 -0.659132 -1.261700 -0.779427 9 1 0 1.821700 -2.498835 -0.097815 10 1 0 3.751424 -1.241831 0.839944 11 1 0 3.751444 1.241785 0.839925 12 1 0 1.821749 2.498808 -0.097865 13 1 0 -0.768866 2.306497 -0.467093 14 1 0 -0.768894 -2.306494 -0.467026 15 16 0 -1.633087 0.000009 0.193117 16 8 0 -1.374751 0.000079 1.618428 17 8 0 -3.025104 -0.000030 -0.193023 18 1 0 -0.993203 1.243677 -1.832644 19 1 0 -0.993230 -1.243705 -1.832598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421206 0.000000 3 C 2.441075 1.395943 0.000000 4 C 2.795836 2.414346 1.401307 0.000000 5 C 2.414348 2.795832 2.431027 1.398543 0.000000 6 C 1.395944 2.441072 2.821676 2.431029 1.401307 7 C 1.491822 2.410765 3.707327 4.242520 3.803933 8 C 2.410770 1.491822 2.573722 3.803925 4.242515 9 H 3.431103 2.160967 1.088099 2.163575 3.416207 10 H 3.884710 3.400179 2.158396 1.089390 2.158753 11 H 3.400181 3.884705 3.415645 2.158753 1.089390 12 H 2.160968 3.431101 3.909692 3.416208 2.163575 13 H 2.182758 3.364584 4.545201 4.830865 4.109233 14 H 3.364591 2.182759 2.764498 4.109220 4.830856 15 S 2.576438 2.576429 3.745118 4.601337 4.601340 16 O 3.125475 3.125491 3.900457 4.505716 4.505700 17 O 3.827945 3.827922 5.049375 6.006204 6.006217 18 H 2.175821 2.875633 4.234334 4.903287 4.534704 19 H 2.875638 2.175821 3.303180 4.534699 4.903288 6 7 8 9 10 6 C 0.000000 7 C 2.573731 0.000000 8 C 3.707328 2.523397 0.000000 9 H 3.909692 4.556390 2.854755 0.000000 10 H 3.415647 5.323814 4.698485 2.486621 0.000000 11 H 2.158397 4.698495 5.323808 4.312251 2.483617 12 H 1.088099 2.854769 4.556394 4.997643 4.312251 13 H 2.764511 1.096008 3.583521 5.471619 5.893386 14 H 4.545201 3.583527 1.096009 2.623831 4.824412 15 S 3.745128 1.867194 1.867174 4.273689 5.563588 16 O 3.900425 2.802454 2.802481 4.405378 5.331608 17 O 5.049410 2.744776 2.744722 5.453861 6.966378 18 H 3.303188 1.105038 2.738208 4.993967 5.985980 19 H 4.234340 2.738201 1.105040 3.536758 5.445569 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 4.824428 2.623852 0.000000 14 H 5.893375 5.471622 4.612991 0.000000 15 S 5.563591 4.273706 2.550027 2.550015 0.000000 16 O 5.331583 4.405329 3.167974 3.168037 1.448534 17 O 6.966397 5.453919 3.238177 3.238107 1.444581 18 H 5.445577 3.536773 1.744890 3.810373 2.461679 19 H 5.985982 4.993977 3.810364 1.744888 2.461658 16 17 18 19 16 O 0.000000 17 O 2.450514 0.000000 18 H 3.688090 2.892020 0.000000 19 H 3.688107 2.891962 2.487382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062147 0.7372824 0.6783102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5339262322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722812154322E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003534868 0.000426582 0.008531817 2 6 -0.003534049 -0.000427238 0.008531503 3 6 -0.001063379 -0.000770514 -0.001659772 4 6 0.000498847 0.000412559 -0.003530762 5 6 0.000498498 -0.000412343 -0.003531147 6 6 -0.001064265 0.000770193 -0.001660137 7 6 -0.008372496 -0.003010164 0.015076632 8 6 -0.008369951 0.003008220 0.015075222 9 1 0.000050273 -0.000063973 -0.000284143 10 1 0.000053593 -0.000020242 -0.000377544 11 1 0.000053555 0.000020305 -0.000377622 12 1 0.000050185 0.000063941 -0.000284202 13 1 -0.000940714 -0.000537498 0.002397895 14 1 -0.000940531 0.000537444 0.002397924 15 16 0.015567982 0.000003802 -0.024820907 16 8 0.004928945 -0.000002017 -0.012730497 17 8 0.006068313 0.000001167 -0.004746072 18 1 0.000024974 0.001392471 0.000995914 19 1 0.000025087 -0.001392695 0.000995896 ------------------------------------------------------------------- Cartesian Forces: Max 0.024820907 RMS 0.005838199 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 = 0.000001358 at pt 33 Maximum DWI gradient std dev = 0.002346666 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 4.39593 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711222 0.710994 -0.586059 2 6 0 0.711210 -0.711008 -0.586039 3 6 0 1.821484 -1.411616 -0.115169 4 6 0 2.910074 -0.698935 0.407641 5 6 0 2.910086 0.698897 0.407629 6 6 0 1.821510 1.411589 -0.115199 7 6 0 -0.666372 1.260018 -0.765251 8 6 0 -0.666390 -1.260023 -0.765206 9 1 0 1.822319 -2.499602 -0.101283 10 1 0 3.752363 -1.241981 0.834863 11 1 0 3.752383 1.241936 0.834843 12 1 0 1.822366 2.499575 -0.101335 13 1 0 -0.778481 2.301469 -0.439021 14 1 0 -0.778507 -2.301467 -0.438953 15 16 0 -1.628079 0.000011 0.184542 16 8 0 -1.370849 0.000077 1.609368 17 8 0 -3.020963 -0.000029 -0.197058 18 1 0 -0.993058 1.260889 -1.821692 19 1 0 -0.993084 -1.260920 -1.821646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422002 0.000000 3 C 2.441289 1.394732 0.000000 4 C 2.794689 2.412996 1.402239 0.000000 5 C 2.412998 2.794685 2.431591 1.397831 0.000000 6 C 1.394733 2.441285 2.823205 2.431593 1.402240 7 C 1.493755 2.411388 3.708054 4.243128 3.805464 8 C 2.411393 1.493754 2.575858 3.805455 4.243122 9 H 3.431831 2.160698 1.088075 2.164398 3.416522 10 H 3.883511 3.398456 2.158617 1.089434 2.158464 11 H 3.398458 3.883507 3.416464 2.158463 1.089434 12 H 2.160699 3.431829 3.911215 3.416523 2.164398 13 H 2.184135 3.363899 4.544414 4.829565 4.109815 14 H 3.363904 2.184136 2.767061 4.109801 4.829555 15 S 2.563524 2.563517 3.739252 4.597079 4.597081 16 O 3.108106 3.108123 3.893314 4.501008 4.500992 17 O 3.819173 3.819151 5.044658 6.002610 6.002623 18 H 2.175718 2.884398 4.239830 4.903599 4.529927 19 H 2.884403 2.175718 3.294931 4.529922 4.903599 6 7 8 9 10 6 C 0.000000 7 C 2.575868 0.000000 8 C 3.708054 2.520042 0.000000 9 H 3.911215 4.557321 2.858499 0.000000 10 H 3.416466 5.324057 4.699566 2.486574 0.000000 11 H 2.158618 4.699577 5.324050 4.312839 2.483916 12 H 1.088075 2.858514 4.557325 4.999176 4.312840 13 H 2.767074 1.097094 3.578154 5.470695 5.891295 14 H 4.544413 3.578159 1.097094 2.630128 4.824303 15 S 3.739260 1.847866 1.847851 4.270246 5.560091 16 O 3.893283 2.778949 2.778978 4.401255 5.328214 17 O 5.044691 2.730322 2.730273 5.451092 6.963135 18 H 3.294939 1.105799 2.752794 5.002744 5.986707 19 H 4.239836 2.752788 1.105801 3.524269 5.438443 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.824320 2.630149 0.000000 14 H 5.891284 5.470697 4.602936 0.000000 15 S 5.560093 4.270260 2.531276 2.531268 0.000000 16 O 5.328190 4.401206 3.137388 3.137450 1.447859 17 O 6.963153 5.451148 3.222447 3.222381 1.444210 18 H 5.438451 3.524285 1.743740 3.827320 2.453169 19 H 5.986708 5.002755 3.827313 1.743737 2.453152 16 17 18 19 16 O 0.000000 17 O 2.446640 0.000000 18 H 3.674853 2.888208 0.000000 19 H 3.674871 2.888152 2.521810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224112 0.7399649 0.6791813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8860867253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748201034203E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003351282 0.000366679 0.007940758 2 6 -0.003350519 -0.000367340 0.007940477 3 6 -0.000940686 -0.000689964 -0.001181557 4 6 0.000494038 0.000266769 -0.003618206 5 6 0.000493666 -0.000266510 -0.003618597 6 6 -0.000941603 0.000689666 -0.001181875 7 6 -0.005719680 -0.000298888 0.012297589 8 6 -0.005717769 0.000297452 0.012296674 9 1 0.000047856 -0.000056528 -0.000274963 10 1 0.000097024 -0.000005689 -0.000440980 11 1 0.000096982 0.000005757 -0.000441058 12 1 0.000047757 0.000056498 -0.000275016 13 1 -0.000633342 -0.000342977 0.002136875 14 1 -0.000633212 0.000342963 0.002136932 15 16 0.010292474 0.000002845 -0.019397213 16 8 0.005039768 -0.000001783 -0.010568622 17 8 0.004608705 0.000001241 -0.005565841 18 1 0.000034861 0.001391693 0.000907309 19 1 0.000034965 -0.001391886 0.000907314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019397213 RMS 0.004658426 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 = 0.000000905 at pt 33 Maximum DWI gradient std dev = 0.002838015 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63978 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707216 0.711393 -0.576549 2 6 0 0.707205 -0.711409 -0.576529 3 6 0 1.820397 -1.412420 -0.116359 4 6 0 2.910755 -0.698655 0.403079 5 6 0 2.910766 0.698617 0.403066 6 6 0 1.820422 1.412393 -0.116389 7 6 0 -0.672139 1.260924 -0.751316 8 6 0 -0.672155 -1.260930 -0.751272 9 1 0 1.823014 -2.500408 -0.105197 10 1 0 3.754160 -1.241980 0.827840 11 1 0 3.754179 1.241936 0.827819 12 1 0 1.823061 2.500380 -0.105250 13 1 0 -0.785810 2.298134 -0.409024 14 1 0 -0.785835 -2.298132 -0.408955 15 16 0 -1.624331 0.000012 0.176563 16 8 0 -1.366178 0.000076 1.600448 17 8 0 -3.017310 -0.000028 -0.202617 18 1 0 -0.992526 1.281448 -1.809950 19 1 0 -0.992551 -1.281481 -1.809904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422802 0.000000 3 C 2.441624 1.393690 0.000000 4 C 2.793472 2.411520 1.402910 0.000000 5 C 2.411522 2.793468 2.432115 1.397272 0.000000 6 C 1.393691 2.441621 2.824812 2.432117 1.402911 7 C 1.495041 2.413138 3.709807 4.243784 3.806047 8 C 2.413142 1.495039 2.576602 3.806037 4.243777 9 H 3.432615 2.160486 1.088048 2.165141 3.416913 10 H 3.882247 3.396719 2.158704 1.089476 2.158163 11 H 3.396721 3.882242 3.417103 2.158162 1.089476 12 H 2.160487 3.432612 3.912817 3.416914 2.165141 13 H 2.185163 3.363703 4.543806 4.827509 4.108846 14 H 3.363708 2.185163 2.768130 4.108832 4.827498 15 S 2.551343 2.551338 3.734557 4.594175 4.594176 16 O 3.089376 3.089394 3.885463 4.496006 4.495990 17 O 3.810254 3.810234 5.040407 5.999741 5.999753 18 H 2.176089 2.895149 4.247082 4.904478 4.524690 19 H 2.895155 2.176089 3.286018 4.524685 4.904478 6 7 8 9 10 6 C 0.000000 7 C 2.576613 0.000000 8 C 3.709807 2.521854 0.000000 9 H 3.912817 4.559701 2.859997 0.000000 10 H 3.417105 5.324508 4.699598 2.486669 0.000000 11 H 2.158704 4.699609 5.324500 4.313358 2.483916 12 H 1.088048 2.860013 4.559704 5.000788 4.313359 13 H 2.768143 1.098130 3.577288 5.470308 5.888426 14 H 4.543804 3.577291 1.098131 2.634251 4.822517 15 S 3.734563 1.832356 1.832346 4.267982 5.558316 16 O 3.885432 2.757212 2.757243 4.396884 5.325175 17 O 5.040438 2.718620 2.718575 5.448865 6.961113 18 H 3.286026 1.106244 2.772566 5.013569 5.988043 19 H 4.247088 2.772561 1.106245 3.509874 5.430517 11 12 13 14 15 11 H 0.000000 12 H 2.486668 0.000000 13 H 4.822534 2.634272 0.000000 14 H 5.888414 5.470310 4.596265 0.000000 15 S 5.558317 4.267993 2.515431 2.515427 0.000000 16 O 5.325151 4.396836 3.107390 3.107451 1.447097 17 O 6.961131 5.448918 3.209944 3.209881 1.443665 18 H 5.430525 3.509890 1.743266 3.849532 2.446935 19 H 5.988043 5.013580 3.849526 1.743264 2.446921 16 17 18 19 16 O 0.000000 17 O 2.444848 0.000000 18 H 3.662286 2.885385 0.000000 19 H 3.662305 2.885332 2.562928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367391 0.7425452 0.6797721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1949926058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000084 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769145894541E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003001825 0.000300982 0.007190701 2 6 -0.003001166 -0.000301610 0.007190491 3 6 -0.000793096 -0.000573686 -0.000736236 4 6 0.000588494 0.000167145 -0.003630442 5 6 0.000588116 -0.000166846 -0.003630809 6 6 -0.000793991 0.000573431 -0.000736505 7 6 -0.003594329 0.001647075 0.009865672 8 6 -0.003593059 -0.001648023 0.009865263 9 1 0.000042626 -0.000045427 -0.000245886 10 1 0.000139461 0.000004838 -0.000492784 11 1 0.000139417 -0.000004766 -0.000492859 12 1 0.000042521 0.000045400 -0.000245931 13 1 -0.000365205 -0.000198227 0.001853385 14 1 -0.000365122 0.000198245 0.001853462 15 16 0.005814128 0.000001907 -0.014669585 16 8 0.004806701 -0.000001577 -0.008399611 17 8 0.003201903 0.000001290 -0.006153606 18 1 0.000072174 0.001348867 0.000807624 19 1 0.000072253 -0.001349018 0.000807656 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669585 RMS 0.003702146 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 = 0.000000444 at pt 33 Maximum DWI gradient std dev = 0.003443696 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24375 NET REACTION COORDINATE UP TO THIS POINT = 4.88353 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703021 0.711770 -0.566350 2 6 0 0.703011 -0.711786 -0.566331 3 6 0 1.819341 -1.413197 -0.117162 4 6 0 2.911787 -0.698438 0.397638 5 6 0 2.911798 0.698401 0.397625 6 6 0 1.819364 1.413169 -0.117193 7 6 0 -0.676326 1.264231 -0.737888 8 6 0 -0.676341 -1.264239 -0.737843 9 1 0 1.823739 -2.501179 -0.109190 10 1 0 3.757061 -1.241847 0.818656 11 1 0 3.757079 1.241804 0.818634 12 1 0 1.823783 2.501152 -0.109243 13 1 0 -0.790449 2.296432 -0.378013 14 1 0 -0.790473 -2.296430 -0.377943 15 16 0 -1.622057 0.000013 0.169393 16 8 0 -1.361055 0.000074 1.592078 17 8 0 -3.014404 -0.000026 -0.209786 18 1 0 -0.991206 1.304865 -1.797729 19 1 0 -0.991230 -1.304900 -1.797682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423556 0.000000 3 C 2.442012 1.392811 0.000000 4 C 2.792241 2.410002 1.403332 0.000000 5 C 2.410004 2.792236 2.432554 1.396840 0.000000 6 C 1.392812 2.442009 2.826367 2.432556 1.403332 7 C 1.495740 2.415915 3.712449 4.244532 3.805809 8 C 2.415918 1.495738 2.576016 3.805800 4.244524 9 H 3.433372 2.160310 1.088020 2.165779 3.417316 10 H 3.880982 3.395052 2.158675 1.089512 2.157846 11 H 3.395054 3.880977 3.417540 2.157845 1.089512 12 H 2.160311 3.433370 3.914359 3.417317 2.165779 13 H 2.185652 3.363816 4.543170 4.824669 4.106330 14 H 3.363820 2.185653 2.767532 4.106316 4.824658 15 S 2.540453 2.540450 3.731286 4.593002 4.593003 16 O 3.070136 3.070154 3.877339 4.491301 4.491286 17 O 3.801716 3.801697 5.036936 5.998041 5.998051 18 H 2.176800 2.907506 4.255742 4.905733 4.518939 19 H 2.907511 2.176800 3.276458 4.518934 4.905732 6 7 8 9 10 6 C 0.000000 7 C 2.576027 0.000000 8 C 3.712447 2.528470 0.000000 9 H 3.914359 4.563321 2.859305 0.000000 10 H 3.417542 5.325239 4.698749 2.486875 0.000000 11 H 2.158675 4.698760 5.325231 4.313767 2.483651 12 H 1.088020 2.859321 4.563324 5.002331 4.313768 13 H 2.767545 1.099078 3.580625 5.470221 5.884834 14 H 4.543167 3.580628 1.099078 2.635954 4.819134 15 S 3.731290 1.820937 1.820931 4.266975 5.558657 16 O 3.877308 2.737826 2.737856 4.392436 5.323125 17 O 5.036965 2.709953 2.709911 5.447340 6.960787 18 H 3.276467 1.106374 2.796925 5.026037 5.989762 19 H 4.255747 2.796920 1.106375 3.493728 5.421758 11 12 13 14 15 11 H 0.000000 12 H 2.486874 0.000000 13 H 4.819151 2.635974 0.000000 14 H 5.884821 5.470221 4.592861 0.000000 15 S 5.558657 4.266984 2.502952 2.502950 0.000000 16 O 5.323101 4.392389 3.078979 3.079038 1.446428 17 O 6.960803 5.447390 3.201250 3.201190 1.443055 18 H 5.421766 3.493745 1.743302 3.876262 2.443395 19 H 5.989762 5.026048 3.876256 1.743299 2.443384 16 17 18 19 16 O 0.000000 17 O 2.445461 0.000000 18 H 3.651035 2.884031 0.000000 19 H 3.651055 2.883981 2.609765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488684 0.7448671 0.6800102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4464070349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786589965454E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002543686 0.000235078 0.006345786 2 6 -0.002543176 -0.000235640 0.006345700 3 6 -0.000613927 -0.000439910 -0.000355861 4 6 0.000772438 0.000103610 -0.003575330 5 6 0.000772074 -0.000103277 -0.003575646 6 6 -0.000614744 0.000439714 -0.000356081 7 6 -0.002106545 0.002677579 0.007940841 8 6 -0.002105813 -0.002678151 0.007940849 9 1 0.000035378 -0.000033015 -0.000197982 10 1 0.000176206 0.000010824 -0.000526409 11 1 0.000176163 -0.000010756 -0.000526471 12 1 0.000035274 0.000032994 -0.000198018 13 1 -0.000168188 -0.000112420 0.001572346 14 1 -0.000168140 0.000112453 0.001572429 15 16 0.002461281 0.000001124 -0.010923355 16 8 0.004197161 -0.000001406 -0.006463407 17 8 0.002014746 0.000001310 -0.006444923 18 1 0.000111724 0.001251723 0.000712739 19 1 0.000111773 -0.001251832 0.000712793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010923355 RMS 0.002995195 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 = 0.000000111 at pt 32 Maximum DWI gradient std dev = 0.004189779 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24381 NET REACTION COORDINATE UP TO THIS POINT = 5.12734 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698916 0.712101 -0.555810 2 6 0 0.698907 -0.712119 -0.555791 3 6 0 1.818434 -1.413882 -0.117512 4 6 0 2.913393 -0.698269 0.391345 5 6 0 2.913403 0.698233 0.391331 6 6 0 1.818456 1.413854 -0.117543 7 6 0 -0.679151 1.269227 -0.724980 8 6 0 -0.679164 -1.269235 -0.724936 9 1 0 1.824438 -2.501848 -0.112753 10 1 0 3.761227 -1.241630 0.807322 11 1 0 3.761244 1.241589 0.807299 12 1 0 1.824480 2.501820 -0.112807 13 1 0 -0.792652 2.295885 -0.346946 14 1 0 -0.792675 -2.295882 -0.346874 15 16 0 -1.621224 0.000013 0.163085 16 8 0 -1.356044 0.000072 1.584528 17 8 0 -3.012347 -0.000024 -0.218453 18 1 0 -0.988981 1.329990 -1.785231 19 1 0 -0.989004 -1.330028 -1.785184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424220 0.000000 3 C 2.442382 1.392085 0.000000 4 C 2.791085 2.408570 1.403557 0.000000 5 C 2.408572 2.791080 2.432881 1.396503 0.000000 6 C 1.392086 2.442378 2.827736 2.432883 1.403558 7 C 1.496020 2.419379 3.715645 4.245420 3.805079 8 C 2.419381 1.496018 2.574468 3.805069 4.245412 9 H 3.434031 2.160147 1.087993 2.166295 3.417670 10 H 3.879812 3.393562 2.158572 1.089541 2.157528 11 H 3.393564 3.879807 3.417794 2.157527 1.089541 12 H 2.160148 3.434028 3.915709 3.417671 2.166295 13 H 2.185582 3.363993 4.542332 4.821286 4.102729 14 H 3.363995 2.185582 2.765578 4.102716 4.821275 15 S 2.531192 2.531190 3.729489 4.593741 4.593741 16 O 3.051376 3.051394 3.869563 4.487701 4.487687 17 O 3.793997 3.793980 5.034445 5.997816 5.997826 18 H 2.177673 2.920735 4.265173 4.907122 4.512775 19 H 2.920740 2.177673 3.266476 4.512770 4.907121 6 7 8 9 10 6 C 0.000000 7 C 2.574478 0.000000 8 C 3.715643 2.538462 0.000000 9 H 3.915709 4.567689 2.856943 0.000000 10 H 3.417796 5.326285 4.697409 2.487135 0.000000 11 H 2.158572 4.697420 5.326276 4.314052 2.483220 12 H 1.087993 2.856958 4.567690 5.003668 4.314052 13 H 2.765590 1.099918 3.586898 5.470123 5.880830 14 H 4.542328 3.586900 1.099918 2.635624 4.814731 15 S 3.729491 1.813027 1.813022 4.267082 5.561250 16 O 3.869532 2.720803 2.720833 4.388147 5.322813 17 O 5.034471 2.703955 2.703916 5.446539 6.962407 18 H 3.266484 1.106264 2.824214 5.039394 5.991581 19 H 4.265178 2.824210 1.106265 3.476441 5.412355 11 12 13 14 15 11 H 0.000000 12 H 2.487133 0.000000 13 H 4.814747 2.635642 0.000000 14 H 5.880816 5.470122 4.591767 0.000000 15 S 5.561249 4.267087 2.493530 2.493529 0.000000 16 O 5.322790 4.388100 3.052664 3.052721 1.445967 17 O 6.962422 5.446585 3.196053 3.195997 1.442496 18 H 5.412363 3.476457 1.743606 3.905683 2.442234 19 H 5.991580 5.039404 3.905678 1.743604 2.442225 16 17 18 19 16 O 0.000000 17 O 2.448281 0.000000 18 H 3.641249 2.884050 0.000000 19 H 3.641269 2.884003 2.660017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590709 0.7467974 0.6798668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6382969398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000112 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801331246066E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002047163 0.000176536 0.005492697 2 6 -0.002046790 -0.000177025 0.005492706 3 6 -0.000410252 -0.000308503 -0.000060562 4 6 0.001009694 0.000064992 -0.003473789 5 6 0.001009374 -0.000064643 -0.003474031 6 6 -0.000410955 0.000308381 -0.000060755 7 6 -0.001186453 0.002928612 0.006509437 8 6 -0.001186093 -0.002928976 0.006509705 9 1 0.000027970 -0.000021780 -0.000138778 10 1 0.000203755 0.000012985 -0.000540008 11 1 0.000203712 -0.000012918 -0.000540057 12 1 0.000027872 0.000021766 -0.000138808 13 1 -0.000049521 -0.000075285 0.001314768 14 1 -0.000049501 0.000075325 0.001314853 15 16 0.000231789 0.000000597 -0.008137944 16 8 0.003260980 -0.000001281 -0.004882422 17 8 0.001138050 0.000001302 -0.006446113 18 1 0.000136752 0.001107918 0.000629517 19 1 0.000136779 -0.001107999 0.000629584 ------------------------------------------------------------------- Cartesian Forces: Max 0.008137944 RMS 0.002482518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005010937 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.37130 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695129 0.712380 -0.545174 2 6 0 0.695120 -0.712398 -0.545155 3 6 0 1.817806 -1.414431 -0.117401 4 6 0 2.915789 -0.698133 0.384204 5 6 0 2.915798 0.698097 0.384190 6 6 0 1.817826 1.414402 -0.117433 7 6 0 -0.680982 1.275036 -0.712431 8 6 0 -0.680995 -1.275045 -0.712386 9 1 0 1.825091 -2.502375 -0.115428 10 1 0 3.766746 -1.241390 0.793951 11 1 0 3.766762 1.241351 0.793927 12 1 0 1.825131 2.502347 -0.115482 13 1 0 -0.793128 2.295853 -0.316446 14 1 0 -0.793151 -2.295849 -0.316371 15 16 0 -1.621630 0.000014 0.157563 16 8 0 -1.351832 0.000070 1.577879 17 8 0 -3.011065 -0.000022 -0.228430 18 1 0 -0.985982 1.355536 -1.772509 19 1 0 -0.986005 -1.355576 -1.772460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424778 0.000000 3 C 2.442686 1.391491 0.000000 4 C 2.790094 2.407340 1.403659 0.000000 5 C 2.407342 2.790088 2.433096 1.396230 0.000000 6 C 1.391491 2.442682 2.828833 2.433098 1.403660 7 C 1.496074 2.423124 3.719036 4.246501 3.804243 8 C 2.423125 1.496072 2.572439 3.804234 4.246492 9 H 3.434552 2.159981 1.087970 2.166690 3.417935 10 H 3.878828 3.392333 2.158443 1.089564 2.157227 11 H 3.392335 3.878822 3.417913 2.157226 1.089564 12 H 2.159982 3.434549 3.916785 3.417937 2.166689 13 H 2.185088 3.364039 4.541233 4.817772 4.098761 14 H 3.364041 2.185088 2.762893 4.098748 4.817759 15 S 2.523624 2.523623 3.729072 4.596406 4.596405 16 O 3.033940 3.033958 3.862821 4.486082 4.486068 17 O 3.787310 3.787295 5.032978 5.999190 5.999199 18 H 2.178563 2.934085 4.274731 4.908440 4.506381 19 H 2.934089 2.178562 3.256383 4.506376 4.908439 6 7 8 9 10 6 C 0.000000 7 C 2.572448 0.000000 8 C 3.719033 2.550081 0.000000 9 H 3.916785 4.572270 2.853623 0.000000 10 H 3.417915 5.327652 4.696018 2.487383 0.000000 11 H 2.158443 4.696028 5.327643 4.314220 2.482742 12 H 1.087970 2.853637 4.572270 5.004722 4.314221 13 H 2.762905 1.100658 3.594531 5.469778 5.876863 14 H 4.541227 3.594533 1.100658 2.634050 4.810131 15 S 3.729072 1.807593 1.807590 4.268063 5.566028 16 O 3.862791 2.705753 2.705782 4.384331 5.324998 17 O 5.033002 2.699874 2.699837 5.446370 6.965987 18 H 3.256391 1.106015 2.852514 5.052873 5.993260 19 H 4.274735 2.852510 1.106016 3.458781 5.402605 11 12 13 14 15 11 H 0.000000 12 H 2.487382 0.000000 13 H 4.810145 2.634066 0.000000 14 H 5.876849 5.469775 4.591702 0.000000 15 S 5.566026 4.268066 2.486358 2.486359 0.000000 16 O 5.324975 4.384285 3.028405 3.028458 1.445714 17 O 6.966001 5.446412 3.193436 3.193384 1.442054 18 H 5.402612 3.458796 1.743992 3.935751 2.442676 19 H 5.993260 5.052882 3.935747 1.743990 2.442669 16 17 18 19 16 O 0.000000 17 O 2.452715 0.000000 18 H 3.632662 2.884905 0.000000 19 H 3.632682 2.884861 2.711111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3679988 0.7482520 0.6793456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7778083171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000193 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813903045213E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568673 0.000130464 0.004702809 2 6 -0.001568427 -0.000130876 0.004702900 3 6 -0.000197823 -0.000193540 0.000146942 4 6 0.001253740 0.000041900 -0.003348111 5 6 0.001253477 -0.000041545 -0.003348294 6 6 -0.000198400 0.000193480 0.000146762 7 6 -0.000659159 0.002695069 0.005444081 8 6 -0.000659021 -0.002695340 0.005444475 9 1 0.000022632 -0.000012986 -0.000079017 10 1 0.000221184 0.000012762 -0.000536923 11 1 0.000221147 -0.000012702 -0.000536960 12 1 0.000022546 0.000012979 -0.000079046 13 1 0.000008069 -0.000066985 0.001089016 14 1 0.000008077 0.000067019 0.001089094 15 16 -0.001115200 0.000000264 -0.006096410 16 8 0.002105384 -0.000001174 -0.003632556 17 8 0.000561054 0.000001275 -0.006222310 18 1 0.000144690 0.000938980 0.000556738 19 1 0.000144703 -0.000939044 0.000556809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222310 RMS 0.002095086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005765600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.61533 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691816 0.712609 -0.534567 2 6 0 0.691808 -0.712628 -0.534548 3 6 0 1.817577 -1.414826 -0.116871 4 6 0 2.919148 -0.698015 0.376192 5 6 0 2.919157 0.697981 0.376177 6 6 0 1.817597 1.414797 -0.116903 7 6 0 -0.682138 1.280940 -0.700084 8 6 0 -0.682151 -1.280950 -0.700038 9 1 0 1.825741 -2.502751 -0.116927 10 1 0 3.773653 -1.241175 0.778662 11 1 0 3.773669 1.241137 0.778637 12 1 0 1.825778 2.502722 -0.116982 13 1 0 -0.792607 2.295819 -0.286917 14 1 0 -0.792629 -2.295815 -0.286840 15 16 0 -1.623038 0.000014 0.152737 16 8 0 -1.349143 0.000068 1.572167 17 8 0 -3.010398 -0.000020 -0.239520 18 1 0 -0.982418 1.380390 -1.759588 19 1 0 -0.982440 -1.380432 -1.759537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425236 0.000000 3 C 2.442905 1.391004 0.000000 4 C 2.789328 2.406389 1.403705 0.000000 5 C 2.406391 2.789322 2.433213 1.395996 0.000000 6 C 1.391005 2.442901 2.829623 2.433215 1.403706 7 C 1.496044 2.426817 3.722347 4.247811 3.803617 8 C 2.426817 1.496042 2.570340 3.803609 4.247802 9 H 3.434930 2.159804 1.087956 2.166974 3.418098 10 H 3.878087 3.391409 2.158325 1.089579 2.156961 11 H 3.391410 3.878081 3.417947 2.156960 1.089579 12 H 2.159804 3.434927 3.917556 3.418099 2.166974 13 H 2.184353 3.363861 4.539918 4.814549 4.095116 14 H 3.363861 2.184353 2.760111 4.095103 4.814537 15 S 2.517684 2.517684 3.729919 4.600939 4.600937 16 O 3.018536 3.018554 3.857835 4.487314 4.487300 17 O 3.781704 3.781690 5.032500 6.002151 6.002159 18 H 2.179373 2.946944 4.283891 4.909536 4.499940 19 H 2.946948 2.179373 3.246479 4.499936 4.909535 6 7 8 9 10 6 C 0.000000 7 C 2.570348 0.000000 8 C 3.722343 2.561890 0.000000 9 H 3.917556 4.576663 2.849971 0.000000 10 H 3.417950 5.329336 4.694925 2.487572 0.000000 11 H 2.158325 4.694935 5.329327 4.314296 2.482311 12 H 1.087956 2.849983 4.576662 5.005473 4.314297 13 H 2.760121 1.101313 3.602242 5.469087 5.873373 14 H 4.539912 3.602244 1.101313 2.632025 4.806090 15 S 3.729918 1.803710 1.803708 4.269734 5.572846 16 O 3.857805 2.692332 2.692359 4.381441 5.330420 17 O 5.032522 2.696993 2.696960 5.446735 6.971406 18 H 3.246487 1.105716 2.880198 5.065854 5.994625 19 H 4.283895 2.880195 1.105717 3.441460 5.392798 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 H 4.806103 2.632038 0.000000 14 H 5.873359 5.469083 4.591634 0.000000 15 S 5.572844 4.269735 2.480652 2.480653 0.000000 16 O 5.330398 4.381396 3.006060 3.006110 1.445615 17 O 6.971418 5.446773 3.192448 3.192399 1.441746 18 H 5.392804 3.441475 1.744362 3.964782 2.443935 19 H 5.994624 5.065862 3.964778 1.744360 2.443928 16 17 18 19 16 O 0.000000 17 O 2.458043 0.000000 18 H 3.624965 2.885974 0.000000 19 H 3.624983 2.885932 2.760822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762574 0.7491764 0.6784581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8729288380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824676666049E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001141973 0.000096953 0.004017122 2 6 -0.001141818 -0.000097299 0.004017266 3 6 0.000006956 -0.000101989 0.000274778 4 6 0.001465033 0.000027732 -0.003213529 5 6 0.001464819 -0.000027387 -0.003213655 6 6 0.000006504 0.000101981 0.000274597 7 6 -0.000356341 0.002250662 0.004615946 8 6 -0.000356320 -0.002250903 0.004616374 9 1 0.000020927 -0.000006633 -0.000028178 10 1 0.000229415 0.000011590 -0.000522861 11 1 0.000229382 -0.000011538 -0.000522884 12 1 0.000020855 0.000006632 -0.000028207 13 1 0.000029402 -0.000069461 0.000895072 14 1 0.000029404 0.000069490 0.000895146 15 16 -0.001862130 0.000000083 -0.004568452 16 8 0.000854842 -0.000001078 -0.002630432 17 8 0.000218861 0.000001223 -0.005858815 18 1 0.000141089 0.000767655 0.000490323 19 1 0.000141093 -0.000767712 0.000490391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858815 RMS 0.001793535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006343107 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85934 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689089 0.712794 -0.524057 2 6 0 0.689081 -0.712814 -0.524038 3 6 0 1.817855 -1.415069 -0.116002 4 6 0 2.923559 -0.697909 0.367301 5 6 0 2.923567 0.697875 0.367286 6 6 0 1.817874 1.415041 -0.116035 7 6 0 -0.682804 1.286456 -0.687905 8 6 0 -0.682817 -1.286467 -0.687857 9 1 0 1.826489 -2.502985 -0.117195 10 1 0 3.781913 -1.241010 0.761601 11 1 0 3.781928 1.240974 0.761576 12 1 0 1.826524 2.502957 -0.117251 13 1 0 -0.791605 2.295500 -0.258777 14 1 0 -0.791628 -2.295496 -0.258697 15 16 0 -1.625239 0.000014 0.148571 16 8 0 -1.348678 0.000066 1.567475 17 8 0 -3.010168 -0.000018 -0.251511 18 1 0 -0.978454 1.403649 -1.746591 19 1 0 -0.978477 -1.403692 -1.746538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425607 0.000000 3 C 2.443036 1.390607 0.000000 4 C 2.788810 2.405743 1.403738 0.000000 5 C 2.405745 2.788804 2.433249 1.395784 0.000000 6 C 1.390607 2.443032 2.830110 2.433251 1.403739 7 C 1.496003 2.430226 3.725400 4.249355 3.803389 8 C 2.430226 1.496001 2.568447 3.803381 4.249347 9 H 3.435178 2.159614 1.087951 2.167164 3.418159 10 H 3.877606 3.390792 2.158242 1.089589 2.156738 11 H 3.390793 3.877601 3.417937 2.156738 1.089589 12 H 2.159614 3.435176 3.918036 3.418160 2.167163 13 H 2.183527 3.363443 4.538501 4.811956 4.092293 14 H 3.363443 2.183527 2.757701 4.092282 4.811944 15 S 2.513284 2.513285 3.731937 4.607223 4.607221 16 O 3.005825 3.005842 3.855338 4.492170 4.492156 17 O 3.777153 3.777141 5.032946 6.006588 6.006595 18 H 2.180039 2.958838 4.292242 4.910274 4.493592 19 H 2.958842 2.180039 3.237013 4.493588 4.910273 6 7 8 9 10 6 C 0.000000 7 C 2.568454 0.000000 8 C 3.725396 2.572923 0.000000 9 H 3.918035 4.580625 2.846434 0.000000 10 H 3.417939 5.331309 4.694338 2.487679 0.000000 11 H 2.158242 4.694347 5.331300 4.314303 2.481985 12 H 1.087951 2.846445 4.580624 5.005942 4.314304 13 H 2.757710 1.101889 3.609215 5.468082 5.870703 14 H 4.538495 3.609216 1.101889 2.630135 4.803148 15 S 3.731935 1.800780 1.800778 4.272009 5.581509 16 O 3.855309 2.680471 2.680496 4.380076 5.339725 17 O 5.032964 2.694824 2.694794 5.447581 6.978454 18 H 3.237020 1.105423 2.906035 5.077837 5.995528 19 H 4.292246 2.906032 1.105424 3.425060 5.383172 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 4.803160 2.630146 0.000000 14 H 5.870689 5.468078 4.590996 0.000000 15 S 5.581506 4.272008 2.475911 2.475912 0.000000 16 O 5.339704 4.380031 2.985723 2.985768 1.445605 17 O 6.978465 5.447614 3.192409 3.192365 1.441560 18 H 5.383178 3.425074 1.744679 3.991542 2.445437 19 H 5.995527 5.077845 3.991539 1.744677 2.445430 16 17 18 19 16 O 0.000000 17 O 2.463587 0.000000 18 H 3.618031 2.886764 0.000000 19 H 3.618048 2.886725 2.807340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841822 0.7495326 0.6772189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9284094556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833979755766E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782649 0.000072903 0.003450451 2 6 -0.000782557 -0.000073186 0.003450624 3 6 0.000191468 -0.000035539 0.000335348 4 6 0.001619532 0.000018217 -0.003077827 5 6 0.001619364 -0.000017895 -0.003077908 6 6 0.000191120 0.000035560 0.000335159 7 6 -0.000166278 0.001772438 0.003947016 8 6 -0.000166312 -0.001772675 0.003947426 9 1 0.000023130 -0.000002174 0.000008283 10 1 0.000230111 0.000010423 -0.000503000 11 1 0.000230083 -0.000010379 -0.000503015 12 1 0.000023071 0.000002178 0.000008253 13 1 0.000033859 -0.000071380 0.000731577 14 1 0.000033860 0.000071405 0.000731646 15 16 -0.002231846 -0.000000004 -0.003393241 16 8 -0.000371405 -0.000000985 -0.001810833 17 8 0.000041021 0.000001149 -0.005435371 18 1 0.000132212 0.000610730 0.000427673 19 1 0.000132215 -0.000610785 0.000427738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435371 RMS 0.001563519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006617400 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.10330 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687014 0.712940 -0.513715 2 6 0 0.687006 -0.712960 -0.513695 3 6 0 1.818709 -1.415181 -0.114913 4 6 0 2.928983 -0.697811 0.357606 5 6 0 2.928990 0.697778 0.357591 6 6 0 1.818726 1.415153 -0.114946 7 6 0 -0.683058 1.291303 -0.675988 8 6 0 -0.683071 -1.291314 -0.675940 9 1 0 1.827470 -2.503100 -0.116412 10 1 0 3.791368 -1.240905 0.743032 11 1 0 3.791382 1.240871 0.743006 12 1 0 1.827504 2.503072 -0.116469 13 1 0 -0.790409 2.294823 -0.232502 14 1 0 -0.790431 -2.294818 -0.232420 15 16 0 -1.628038 0.000014 0.145078 16 8 0 -1.350973 0.000064 1.563920 17 8 0 -3.010203 -0.000015 -0.264148 18 1 0 -0.974206 1.424614 -1.733754 19 1 0 -0.974228 -1.424660 -1.733699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443087 1.390285 0.000000 4 C 2.788519 2.405380 1.403781 0.000000 5 C 2.405382 2.788515 2.433225 1.395589 0.000000 6 C 1.390285 2.443084 2.830335 2.433227 1.403782 7 C 1.495972 2.433205 3.728096 4.251085 3.803610 8 C 2.433204 1.495970 2.566904 3.803603 4.251077 9 H 3.435317 2.159419 1.087955 2.167278 3.418135 10 H 3.877362 3.390450 2.158200 1.089593 2.156561 11 H 3.390451 3.877357 3.417905 2.156560 1.089593 12 H 2.159420 3.435314 3.918263 3.418136 2.167277 13 H 2.182708 3.362824 4.537120 4.810193 4.090561 14 H 3.362823 2.182708 2.755936 4.090551 4.810181 15 S 2.510326 2.510328 3.735029 4.615037 4.615035 16 O 2.996356 2.996372 3.855941 4.501138 4.501124 17 O 3.773593 3.773582 5.034219 6.012273 6.012279 18 H 2.180511 2.969410 4.299472 4.910536 4.487422 19 H 2.969414 2.180511 3.228167 4.487418 4.910535 6 7 8 9 10 6 C 0.000000 7 C 2.566911 0.000000 8 C 3.728092 2.582617 0.000000 9 H 3.918263 4.584034 2.843292 0.000000 10 H 3.417907 5.333496 4.694318 2.487705 0.000000 11 H 2.158200 4.694326 5.333488 4.314263 2.481776 12 H 1.087955 2.843301 4.584032 5.006172 4.314264 13 H 2.755943 1.102387 3.615043 5.466885 5.869048 14 H 4.537113 3.615044 1.102387 2.628735 4.801576 15 S 3.735026 1.798490 1.798489 4.274868 5.591726 16 O 3.855912 2.670318 2.670341 4.380849 5.353273 17 O 5.034235 2.693087 2.693060 5.448885 6.986816 18 H 3.228173 1.105173 2.929163 5.088431 5.995846 19 H 4.299476 2.929161 1.105174 3.410010 5.373907 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 4.801587 2.628744 0.000000 14 H 5.869035 5.466880 4.589641 0.000000 15 S 5.591722 4.274865 2.471910 2.471911 0.000000 16 O 5.353252 4.380807 2.967707 2.967748 1.445641 17 O 6.986824 5.448913 3.192925 3.192885 1.441474 18 H 5.373912 3.410023 1.744936 4.015215 2.446833 19 H 5.995846 5.088439 4.015213 1.744934 2.446827 16 17 18 19 16 O 0.000000 17 O 2.468781 0.000000 18 H 3.611918 2.886969 0.000000 19 H 3.611933 2.886933 2.849274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918395 0.7493116 0.6756582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9467274858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842138361258E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494313 0.000054973 0.002999451 2 6 -0.000494274 -0.000055204 0.002999618 3 6 0.000347605 0.000007908 0.000343067 4 6 0.001710441 0.000011048 -0.002944518 5 6 0.001710308 -0.000010766 -0.002944585 6 6 0.000347333 -0.000007863 0.000342864 7 6 -0.000032469 0.001347871 0.003405171 8 6 -0.000032521 -0.001348100 0.003405540 9 1 0.000028287 0.000000902 0.000029525 10 1 0.000225234 0.000009608 -0.000480709 11 1 0.000225212 -0.000009569 -0.000480717 12 1 0.000028239 -0.000000899 0.000029495 13 1 0.000032383 -0.000068503 0.000598135 14 1 0.000032384 0.000068524 0.000598197 15 16 -0.002376038 -0.000000050 -0.002478273 16 8 -0.001472804 -0.000000888 -0.001145310 17 8 -0.000028941 0.000001059 -0.005015452 18 1 0.000121966 0.000477797 0.000369223 19 1 0.000121969 -0.000477848 0.000369281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005015452 RMS 0.001398396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006474075 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34723 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685604 0.713048 -0.503628 2 6 0 0.685596 -0.713070 -0.503607 3 6 0 1.820149 -1.415194 -0.113750 4 6 0 2.935246 -0.697721 0.347284 5 6 0 2.935253 0.697690 0.347268 6 6 0 1.820166 1.415166 -0.113783 7 6 0 -0.682933 1.295363 -0.664475 8 6 0 -0.682947 -1.295375 -0.664425 9 1 0 1.828800 -2.503125 -0.114927 10 1 0 3.801723 -1.240853 0.723370 11 1 0 3.801736 1.240820 0.723343 12 1 0 1.828831 2.503097 -0.114986 13 1 0 -0.789144 2.293844 -0.208474 14 1 0 -0.789167 -2.293839 -0.208389 15 16 0 -1.631248 0.000014 0.142271 16 8 0 -1.356235 0.000061 1.561561 17 8 0 -3.010344 -0.000012 -0.277150 18 1 0 -0.969767 1.442884 -1.721336 19 1 0 -0.969790 -1.442932 -1.721279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443075 1.390028 0.000000 4 C 2.788407 2.405239 1.403838 0.000000 5 C 2.405240 2.788402 2.433161 1.395411 0.000000 6 C 1.390028 2.443072 2.830361 2.433163 1.403838 7 C 1.495947 2.435683 3.730394 4.252912 3.804223 8 C 2.435683 1.495945 2.565753 3.804216 4.252905 9 H 3.435368 2.159232 1.087966 2.167336 3.418052 10 H 3.877299 3.390320 2.158193 1.089594 2.156425 11 H 3.390321 3.877295 3.417868 2.156424 1.089594 12 H 2.159232 3.435366 3.918301 3.418053 2.167335 13 H 2.181952 3.362067 4.535896 4.809305 4.089951 14 H 3.362066 2.181952 2.754906 4.089941 4.809294 15 S 2.508667 2.508668 3.739051 4.624039 4.624036 16 O 2.990395 2.990410 3.859926 4.514220 4.514207 17 O 3.770912 3.770903 5.036179 6.018867 6.018871 18 H 2.180763 2.978461 4.305413 4.910245 4.481476 19 H 2.978465 2.180763 3.220043 4.481472 4.910245 6 7 8 9 10 6 C 0.000000 7 C 2.565759 0.000000 8 C 3.730390 2.590737 0.000000 9 H 3.918301 4.586863 2.840683 0.000000 10 H 3.417869 5.335789 4.694806 2.487669 0.000000 11 H 2.158193 4.694813 5.335781 4.314197 2.481672 12 H 1.087966 2.840690 4.586861 5.006222 4.314197 13 H 2.754912 1.102807 3.619622 5.465647 5.868431 14 H 4.535889 3.619623 1.102807 2.627982 4.801378 15 S 3.739048 1.796683 1.796682 4.278292 5.603088 16 O 3.859899 2.662025 2.662045 4.384176 5.370937 17 O 5.036193 2.691627 2.691602 5.450615 6.996069 18 H 3.220050 1.104984 2.949133 5.097403 5.995511 19 H 4.305417 2.949132 1.104985 3.396539 5.365116 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.801388 2.627989 0.000000 14 H 5.868418 5.465641 4.587683 0.000000 15 S 5.603085 4.278289 2.468566 2.468567 0.000000 16 O 5.370917 4.384135 2.952297 2.952333 1.445689 17 O 6.996076 5.450639 3.193778 3.193743 1.441464 18 H 5.365121 3.396552 1.745138 4.035434 2.447951 19 H 5.995511 5.097411 4.035432 1.745137 2.447946 16 17 18 19 16 O 0.000000 17 O 2.473244 0.000000 18 H 3.606731 2.886446 0.000000 19 H 3.606745 2.886414 2.885816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991438 0.7485525 0.6738315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9308555573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000377 0.000000 0.000411 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849461206813E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273026 0.000040983 0.002649257 2 6 -0.000273000 -0.000041173 0.002649415 3 6 0.000471491 0.000033072 0.000313865 4 6 0.001744802 0.000005347 -0.002815758 5 6 0.001744701 -0.000005101 -0.002815816 6 6 0.000471285 -0.000033022 0.000313655 7 6 0.000067327 0.001007118 0.002978616 8 6 0.000067271 -0.001007329 0.002978930 9 1 0.000034816 0.000002901 0.000038190 10 1 0.000216881 0.000009070 -0.000457741 11 1 0.000216864 -0.000009039 -0.000457747 12 1 0.000034779 -0.000002896 0.000038155 13 1 0.000029798 -0.000061638 0.000493855 14 1 0.000029800 0.000061655 0.000493909 15 16 -0.002393188 -0.000000065 -0.001770851 16 8 -0.002382488 -0.000000791 -0.000624442 17 8 -0.000032322 0.000000953 -0.004640698 18 1 0.000112103 0.000372271 0.000317578 19 1 0.000112105 -0.000372317 0.000317628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640698 RMS 0.001287935 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005939053 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.59118 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684807 0.713122 -0.493875 2 6 0 0.684800 -0.713144 -0.493853 3 6 0 1.822122 -1.415142 -0.112650 4 6 0 2.942095 -0.697642 0.336568 5 6 0 2.942102 0.697612 0.336552 6 6 0 1.822138 1.415114 -0.112685 7 6 0 -0.682471 1.298651 -0.653453 8 6 0 -0.682484 -1.298664 -0.653402 9 1 0 1.830534 -2.503089 -0.113134 10 1 0 3.812610 -1.240838 0.703104 11 1 0 3.812622 1.240807 0.703078 12 1 0 1.830564 2.503061 -0.113194 13 1 0 -0.787854 2.292666 -0.186785 14 1 0 -0.787877 -2.292661 -0.186697 15 16 0 -1.634698 0.000014 0.140122 16 8 0 -1.364282 0.000059 1.560336 17 8 0 -3.010458 -0.000010 -0.290269 18 1 0 -0.965233 1.458439 -1.709502 19 1 0 -0.965255 -1.458488 -1.709444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443016 1.389827 0.000000 4 C 2.788411 2.405248 1.403902 0.000000 5 C 2.405250 2.788408 2.433077 1.395254 0.000000 6 C 1.389827 2.443013 2.830256 2.433078 1.403902 7 C 1.495914 2.437667 3.732308 4.254739 3.805113 8 C 2.437667 1.495913 2.564963 3.805107 4.254732 9 H 3.435356 2.159064 1.087980 2.167357 3.417936 10 H 3.877353 3.390334 2.158212 1.089590 2.156324 11 H 3.390335 3.877350 3.417830 2.156324 1.089590 12 H 2.159064 3.435354 3.918212 3.417936 2.167357 13 H 2.181283 3.361234 4.534899 4.809195 4.090312 14 H 3.361233 2.181282 2.754563 4.090303 4.809185 15 S 2.508103 2.508105 3.743817 4.633827 4.633824 16 O 2.987810 2.987824 3.867150 4.530925 4.530913 17 O 3.768952 3.768944 5.038649 6.025986 6.025989 18 H 2.180798 2.985998 4.310075 4.909409 4.475763 19 H 2.986002 2.180798 3.212647 4.475760 4.909409 6 7 8 9 10 6 C 0.000000 7 C 2.564968 0.000000 8 C 3.732305 2.597314 0.000000 9 H 3.918212 4.589157 2.838625 0.000000 10 H 3.417832 5.338071 4.695671 2.487598 0.000000 11 H 2.158212 4.695677 5.338064 4.314120 2.481645 12 H 1.087980 2.838632 4.589155 5.006150 4.314120 13 H 2.754568 1.103155 3.623049 5.464490 5.868716 14 H 4.534892 3.623050 1.103155 2.627882 4.802349 15 S 3.743813 1.795260 1.795259 4.282230 5.615143 16 O 3.867124 2.655573 2.655591 4.390114 5.392113 17 O 5.038660 2.690343 2.690321 5.452705 7.005762 18 H 3.212653 1.104865 2.965958 5.104743 5.994543 19 H 4.310080 2.965957 1.104865 3.384646 5.356841 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802358 2.627888 0.000000 14 H 5.868703 5.464484 4.585327 0.000000 15 S 5.615139 4.282226 2.465820 2.465821 0.000000 16 O 5.392094 4.390076 2.939515 2.939546 1.445729 17 O 7.005768 5.452726 3.194846 3.194815 1.441510 18 H 5.356846 3.384659 1.745299 4.052300 2.448734 19 H 5.994544 5.104752 4.052298 1.745298 2.448729 16 17 18 19 16 O 0.000000 17 O 2.476820 0.000000 18 H 3.602493 2.885176 0.000000 19 H 3.602505 2.885147 2.916927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059909 0.7473426 0.6718125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857826844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000399 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856204630890E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109816 0.000029934 0.002379759 2 6 -0.000109802 -0.000030086 0.002379902 3 6 0.000563197 0.000045754 0.000263314 4 6 0.001736695 0.000001046 -0.002693358 5 6 0.001736620 -0.000000841 -0.002693418 6 6 0.000563040 -0.000045707 0.000263098 7 6 0.000141097 0.000750666 0.002655381 8 6 0.000141045 -0.000750849 0.002655643 9 1 0.000041235 0.000004030 0.000038374 10 1 0.000206872 0.000008608 -0.000435060 11 1 0.000206859 -0.000008583 -0.000435067 12 1 0.000041206 -0.000004025 0.000038339 13 1 0.000027781 -0.000053596 0.000415805 14 1 0.000027782 0.000053610 0.000415851 15 16 -0.002344645 -0.000000065 -0.001232772 16 8 -0.003077432 -0.000000697 -0.000237375 17 8 0.000001786 0.000000840 -0.004329174 18 1 0.000103238 0.000292905 0.000275358 19 1 0.000103241 -0.000292945 0.000275401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329174 RMS 0.001216808 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005229525 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.83520 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684527 0.713165 -0.484493 2 6 0 0.684520 -0.713188 -0.484471 3 6 0 1.824533 -1.415051 -0.111712 4 6 0 2.949277 -0.697575 0.325671 5 6 0 2.949284 0.697545 0.325655 6 6 0 1.824548 1.415024 -0.111748 7 6 0 -0.681727 1.301273 -0.642916 8 6 0 -0.681741 -1.301286 -0.642864 9 1 0 1.832663 -2.503016 -0.111352 10 1 0 3.823695 -1.240849 0.682661 11 1 0 3.823706 1.240818 0.682634 12 1 0 1.832692 2.502988 -0.111414 13 1 0 -0.786538 2.291374 -0.167206 14 1 0 -0.786561 -2.291368 -0.167116 15 16 0 -1.638258 0.000013 0.138553 16 8 0 -1.374665 0.000057 1.560073 17 8 0 -3.010452 -0.000007 -0.303347 18 1 0 -0.960690 1.471595 -1.698270 19 1 0 -0.960712 -1.471646 -1.698210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442925 1.389673 0.000000 4 C 2.788484 2.405348 1.403968 0.000000 5 C 2.405349 2.788481 2.432985 1.395119 0.000000 6 C 1.389673 2.442923 2.830075 2.432986 1.403969 7 C 1.495868 2.439218 3.733890 4.256494 3.806160 8 C 2.439218 1.495866 2.564463 3.806155 4.256488 9 H 3.435298 2.158920 1.087995 2.167356 3.417807 10 H 3.877472 3.390434 2.158246 1.089585 2.156251 11 H 3.390435 3.877469 3.417795 2.156251 1.089585 12 H 2.158920 3.435296 3.918048 3.417808 2.167356 13 H 2.180699 3.360366 4.534133 4.809684 4.091402 14 H 3.360365 2.180699 2.754779 4.091393 4.809673 15 S 2.508407 2.508408 3.749128 4.644041 4.644039 16 O 2.988151 2.988164 3.877147 4.550485 4.550474 17 O 3.767533 3.767526 5.041443 6.033294 6.033297 18 H 2.180644 2.992206 4.313625 4.908103 4.470271 19 H 2.992210 2.180644 3.205896 4.470268 4.908104 6 7 8 9 10 6 C 0.000000 7 C 2.564468 0.000000 8 C 3.733886 2.602558 0.000000 9 H 3.918048 4.591005 2.837056 0.000000 10 H 3.417797 5.340259 4.696767 2.487514 0.000000 11 H 2.158245 4.696772 5.340252 4.314042 2.481668 12 H 1.087995 2.837062 4.591003 5.006004 4.314043 13 H 2.754784 1.103443 3.625526 5.463471 5.869678 14 H 4.534126 3.625527 1.103443 2.628353 4.804182 15 S 3.749124 1.794135 1.794134 4.286596 5.627497 16 O 3.877123 2.650752 2.650768 4.398408 5.415962 17 O 5.041453 2.689163 2.689144 5.455060 7.015516 18 H 3.205902 1.104809 2.980027 5.110642 5.993039 19 H 4.313630 2.980027 1.104809 3.374135 5.349053 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 4.804190 2.628357 0.000000 14 H 5.869666 5.463464 4.582743 0.000000 15 S 5.627493 4.286591 2.463585 2.463585 0.000000 16 O 5.415944 4.398372 2.929082 2.929109 1.445753 17 O 7.015520 5.455077 3.196053 3.196027 1.441594 18 H 5.349057 3.374147 1.745430 4.066282 2.449198 19 H 5.993041 5.110650 4.066280 1.745429 2.449194 16 17 18 19 16 O 0.000000 17 O 2.479543 0.000000 18 H 3.599111 2.883218 0.000000 19 H 3.599122 2.883193 2.943241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123345 0.7457922 0.6696744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8178875197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862551411424E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006641 0.000021233 0.002170724 2 6 0.000006646 -0.000021355 0.002170854 3 6 0.000626220 0.000051130 0.000204306 4 6 0.001700367 -0.000002114 -0.002578789 5 6 0.001700315 0.000002282 -0.002578857 6 6 0.000626099 -0.000051086 0.000204089 7 6 0.000193560 0.000566071 0.002417877 8 6 0.000193515 -0.000566221 0.002418088 9 1 0.000046630 0.000004540 0.000033873 10 1 0.000196379 0.000008105 -0.000413330 11 1 0.000196369 -0.000008086 -0.000413339 12 1 0.000046606 -0.000004536 0.000033838 13 1 0.000026670 -0.000046596 0.000359302 14 1 0.000026670 0.000046608 0.000359341 15 16 -0.002266205 -0.000000061 -0.000830907 16 8 -0.003572267 -0.000000609 0.000036083 17 8 0.000054787 0.000000728 -0.004079887 18 1 0.000095498 0.000235610 0.000243349 19 1 0.000095501 -0.000235644 0.000243384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079887 RMS 0.001169532 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004587650 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 7.07932 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684653 0.713181 -0.475476 2 6 0 0.684646 -0.713205 -0.475454 3 6 0 1.827277 -1.414941 -0.110987 4 6 0 2.956598 -0.697518 0.314741 5 6 0 2.956604 0.697489 0.314725 6 6 0 1.827292 1.414913 -0.111023 7 6 0 -0.680764 1.303370 -0.632781 8 6 0 -0.680778 -1.303384 -0.632728 9 1 0 1.835135 -2.502921 -0.109781 10 1 0 3.834738 -1.240875 0.662322 11 1 0 3.834749 1.240845 0.662294 12 1 0 1.835163 2.502894 -0.109844 13 1 0 -0.785183 2.290019 -0.149316 14 1 0 -0.785205 -2.290013 -0.149224 15 16 0 -1.641843 0.000013 0.137464 16 8 0 -1.386859 0.000055 1.560556 17 8 0 -3.010267 -0.000005 -0.316319 18 1 0 -0.956206 1.482844 -1.687541 19 1 0 -0.956228 -1.482897 -1.687480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442815 1.389559 0.000000 4 C 2.788592 2.405498 1.404032 0.000000 5 C 2.405499 2.788590 2.432893 1.395007 0.000000 6 C 1.389560 2.442813 2.829854 2.432894 1.404032 7 C 1.495805 2.440424 3.735204 4.258140 3.807270 8 C 2.440423 1.495804 2.564176 3.807266 4.258134 9 H 3.435209 2.158802 1.088010 2.167343 3.417678 10 H 3.877623 3.390583 2.158288 1.089578 2.156200 11 H 3.390583 3.877620 3.417764 2.156200 1.089578 12 H 2.158802 3.435207 3.917842 3.417678 2.167343 13 H 2.180187 3.359481 4.533557 4.810576 4.092976 14 H 3.359479 2.180186 2.755409 4.092969 4.810567 15 S 2.509360 2.509362 3.754812 4.654420 4.654418 16 O 2.990843 2.990854 3.889336 4.572120 4.572109 17 O 3.766484 3.766478 5.044406 6.040549 6.040552 18 H 2.180344 2.997362 4.316301 4.906439 4.464967 19 H 2.997366 2.180344 3.199664 4.464965 4.906441 6 7 8 9 10 6 C 0.000000 7 C 2.564180 0.000000 8 C 3.735201 2.606753 0.000000 9 H 3.917842 4.592508 2.835874 0.000000 10 H 3.417765 5.342306 4.697973 2.487432 0.000000 11 H 2.158288 4.697978 5.342300 4.313971 2.481721 12 H 1.088010 2.835879 4.592506 5.005815 4.313971 13 H 2.755412 1.103684 3.627276 5.462591 5.871085 14 H 4.533550 3.627276 1.103684 2.629272 4.806576 15 S 3.754807 1.793233 1.793233 4.291292 5.639877 16 O 3.889314 2.647249 2.647263 4.408646 5.441673 17 O 5.044414 2.688032 2.688016 5.457579 7.025069 18 H 3.199669 1.104807 2.991915 5.115392 5.991131 19 H 4.316306 2.991915 1.104807 3.364712 5.341676 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 4.806584 2.629274 0.000000 14 H 5.871074 5.462585 4.580032 0.000000 15 S 5.639873 4.291286 2.461754 2.461755 0.000000 16 O 5.441657 4.408612 2.920550 2.920573 1.445756 17 O 7.025073 5.457593 3.197358 3.197336 1.441702 18 H 5.341680 3.364724 1.745542 4.078003 2.449393 19 H 5.991133 5.115401 4.078002 1.745541 2.449390 16 17 18 19 16 O 0.000000 17 O 2.481555 0.000000 18 H 3.596423 2.880670 0.000000 19 H 3.596433 2.880647 2.965741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181907 0.7440055 0.6674752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7334512588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868615544940E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087679 0.000014496 0.002005391 2 6 0.000087681 -0.000014591 0.002005506 3 6 0.000665693 0.000052800 0.000145439 4 6 0.001646930 -0.000004401 -0.002472717 5 6 0.001646896 0.000004534 -0.002472796 6 6 0.000665602 -0.000052762 0.000145223 7 6 0.000229213 0.000437166 0.002246107 8 6 0.000229172 -0.000437284 0.002246273 9 1 0.000050653 0.000004686 0.000027384 10 1 0.000185936 0.000007567 -0.000393012 11 1 0.000185929 -0.000007552 -0.000393022 12 1 0.000050635 -0.000004682 0.000027350 13 1 0.000026327 -0.000041457 0.000319283 14 1 0.000026327 0.000041467 0.000319314 15 16 -0.002176382 -0.000000054 -0.000534985 16 8 -0.003901690 -0.000000528 0.000220292 17 8 0.000115883 0.000000623 -0.003881885 18 1 0.000088756 0.000195421 0.000220413 19 1 0.000088759 -0.000195448 0.000220441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901690 RMS 0.001134663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004119688 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32350 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685085 0.713176 -0.466789 2 6 0 0.685077 -0.713200 -0.466766 3 6 0 1.830262 -1.414819 -0.110486 4 6 0 2.963927 -0.697472 0.303857 5 6 0 2.963934 0.697443 0.303840 6 6 0 1.830276 1.414791 -0.110524 7 6 0 -0.679639 1.305080 -0.622938 8 6 0 -0.679653 -1.305095 -0.622884 9 1 0 1.837881 -2.502814 -0.108512 10 1 0 3.845598 -1.240910 0.642230 11 1 0 3.845609 1.240881 0.642202 12 1 0 1.837908 2.502787 -0.108577 13 1 0 -0.783772 2.288621 -0.132657 14 1 0 -0.783795 -2.288615 -0.132564 15 16 0 -1.645404 0.000013 0.136753 16 8 0 -1.400392 0.000054 1.561581 17 8 0 -3.009871 -0.000003 -0.329182 18 1 0 -0.951822 1.492691 -1.677168 19 1 0 -0.951844 -1.492746 -1.677105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442692 1.389479 0.000000 4 C 2.788718 2.405674 1.404089 0.000000 5 C 2.405675 2.788716 2.432802 1.394914 0.000000 6 C 1.389479 2.442690 2.829610 2.432803 1.404089 7 C 1.495728 2.441371 3.736316 4.259664 3.808380 8 C 2.441371 1.495727 2.564032 3.808376 4.259659 9 H 3.435097 2.158708 1.088024 2.167323 3.417553 10 H 3.877786 3.390759 2.158334 1.089571 2.156166 11 H 3.390759 3.877783 3.417734 2.156166 1.089571 12 H 2.158708 3.435096 3.917613 3.417554 2.167323 13 H 2.179727 3.358583 4.533115 4.811709 4.094835 14 H 3.358581 2.179727 2.756320 4.094829 4.811700 15 S 2.510786 2.510787 3.760735 4.664799 4.664796 16 O 2.995337 2.995348 3.903178 4.595182 4.595172 17 O 3.765669 3.765664 5.047417 6.047601 6.047602 18 H 2.179936 3.001743 4.318344 4.904525 4.459815 19 H 3.001748 2.179936 3.193819 4.459813 4.904527 6 7 8 9 10 6 C 0.000000 7 C 2.564035 0.000000 8 C 3.736313 2.610175 0.000000 9 H 3.917613 4.593756 2.834975 0.000000 10 H 3.417735 5.344201 4.699205 2.487357 0.000000 11 H 2.158334 4.699209 5.344196 4.313907 2.481792 12 H 1.088024 2.834979 4.593754 5.005600 4.313908 13 H 2.756323 1.103889 3.628492 5.461822 5.872743 14 H 4.533108 3.628493 1.103889 2.630522 4.809290 15 S 3.760731 1.792494 1.792493 4.296228 5.652124 16 O 3.903157 2.644750 2.644762 4.420404 5.468603 17 O 5.047423 2.686916 2.686902 5.460170 7.034270 18 H 3.193824 1.104845 3.002198 5.119295 5.988941 19 H 4.318349 3.002198 1.104846 3.356082 5.334621 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 4.809297 2.630523 0.000000 14 H 5.872732 5.461815 4.577236 0.000000 15 S 5.652120 4.296222 2.460227 2.460228 0.000000 16 O 5.468587 4.420372 2.913452 2.913472 1.445741 17 O 7.034273 5.460182 3.198740 3.198721 1.441827 18 H 5.334625 3.356093 1.745640 4.088069 2.449378 19 H 5.988944 5.119304 4.088068 1.745639 2.449375 16 17 18 19 16 O 0.000000 17 O 2.483024 0.000000 18 H 3.594256 2.877633 0.000000 19 H 3.594264 2.877613 2.985437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236107 0.7420666 0.6652549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6377036771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874461698899E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142950 0.000009361 0.001871304 2 6 0.000142948 -0.000009432 0.001871406 3 6 0.000686896 0.000052815 0.000091407 4 6 0.001583933 -0.000006084 -0.002375035 5 6 0.001583913 0.000006185 -0.002375120 6 6 0.000686832 -0.000052784 0.000091196 7 6 0.000252243 0.000348900 0.002121856 8 6 0.000252208 -0.000348986 0.002121982 9 1 0.000053320 0.000004656 0.000020510 10 1 0.000175751 0.000007040 -0.000374317 11 1 0.000175746 -0.000007030 -0.000374329 12 1 0.000053306 -0.000004653 0.000020477 13 1 0.000026495 -0.000038066 0.000291262 14 1 0.000026494 0.000038076 0.000291286 15 16 -0.002083756 -0.000000048 -0.000319137 16 8 -0.004104244 -0.000000456 0.000338085 17 8 0.000179323 0.000000526 -0.003721889 18 1 0.000082819 0.000167760 0.000204517 19 1 0.000082822 -0.000167781 0.000204539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104244 RMS 0.001105412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003816393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.56773 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685741 0.713154 -0.458387 2 6 0 0.685733 -0.713178 -0.458363 3 6 0 1.833413 -1.414691 -0.110202 4 6 0 2.971188 -0.697434 0.293054 5 6 0 2.971194 0.697405 0.293037 6 6 0 1.833427 1.414663 -0.110241 7 6 0 -0.678394 1.306519 -0.613279 8 6 0 -0.678408 -1.306533 -0.613225 9 1 0 1.840834 -2.502699 -0.107571 10 1 0 3.856200 -1.240951 0.622439 11 1 0 3.856210 1.240922 0.622410 12 1 0 1.840861 2.502672 -0.107638 13 1 0 -0.782294 2.287184 -0.116823 14 1 0 -0.782317 -2.287178 -0.116729 15 16 0 -1.648919 0.000013 0.136333 16 8 0 -1.414898 0.000052 1.562979 17 8 0 -3.009249 -0.000001 -0.341958 18 1 0 -0.947558 1.501567 -1.667006 19 1 0 -0.947580 -1.501623 -1.666942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442562 1.389426 0.000000 4 C 2.788851 2.405864 1.404139 0.000000 5 C 2.405865 2.788849 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829354 2.432715 1.404139 7 C 1.495639 2.442133 3.737277 4.261069 3.809451 8 C 2.442133 1.495638 2.563976 3.809448 4.261065 9 H 3.434970 2.158634 1.088037 2.167298 3.417436 10 H 3.877953 3.390949 2.158382 1.089564 2.156146 11 H 3.390949 3.877951 3.417705 2.156146 1.089564 12 H 2.158634 3.434969 3.917370 3.417436 2.167298 13 H 2.179304 3.357667 4.532753 4.812959 4.096835 14 H 3.357665 2.179303 2.757412 4.096829 4.812951 15 S 2.512548 2.512549 3.766802 4.675081 4.675078 16 O 3.001185 3.001195 3.918234 4.619193 4.619184 17 O 3.764982 3.764978 5.050389 6.054360 6.054361 18 H 2.179454 3.005587 4.319954 4.902450 4.454780 19 H 3.005592 2.179455 3.188247 4.454779 4.902452 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737274 2.613052 0.000000 9 H 3.917370 4.594822 2.834269 0.000000 10 H 3.417706 5.345946 4.700407 2.487291 0.000000 11 H 2.158382 4.700411 5.345941 4.313851 2.481873 12 H 1.088037 2.834272 4.594820 5.005370 4.313851 13 H 2.757415 1.104069 3.629327 5.461124 5.874511 14 H 4.532746 3.629327 1.104069 2.632006 4.812151 15 S 3.766798 1.791869 1.791868 4.301329 5.664152 16 O 3.918214 2.642989 2.642999 4.433316 5.496287 17 O 5.050394 2.685795 2.685783 5.462759 7.043039 18 H 3.188252 1.104914 3.011366 5.122609 5.986573 19 H 4.319960 3.011367 1.104914 3.347991 5.327806 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 4.812157 2.632007 0.000000 14 H 5.874500 5.461117 4.574362 0.000000 15 S 5.664148 4.301323 2.458918 2.458919 0.000000 16 O 5.496272 4.433286 2.907386 2.907404 1.445712 17 O 7.043041 5.462768 3.200192 3.200176 1.441964 18 H 5.327809 3.348002 1.745730 4.096981 2.449205 19 H 5.986576 5.122617 4.096981 1.745729 2.449202 16 17 18 19 16 O 0.000000 17 O 2.484097 0.000000 18 H 3.592458 2.874200 0.000000 19 H 3.592465 2.874183 3.003191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286550 0.7400370 0.6630393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5346033794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880124860576E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179883 0.000005506 0.001759716 2 6 0.000179878 -0.000005556 0.001759805 3 6 0.000694405 0.000052177 0.000044185 4 6 0.001516217 -0.000007328 -0.002285109 5 6 0.001516209 0.000007402 -0.002285201 6 6 0.000694361 -0.000052152 0.000043980 7 6 0.000266154 0.000289159 0.002030529 8 6 0.000266123 -0.000289217 0.002030622 9 1 0.000054810 0.000004554 0.000014074 10 1 0.000165900 0.000006563 -0.000357247 11 1 0.000165897 -0.000006556 -0.000357261 12 1 0.000054800 -0.000004551 0.000014042 13 1 0.000026934 -0.000036012 0.000271673 14 1 0.000026932 0.000036021 0.000271691 15 16 -0.001991952 -0.000000040 -0.000162588 16 8 -0.004213701 -0.000000392 0.000408047 17 8 0.000242090 0.000000439 -0.003588282 18 1 0.000077529 0.000148947 0.000193653 19 1 0.000077531 -0.000148962 0.000193670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213701 RMS 0.001078331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631659 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.81199 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686560 0.713118 -0.450223 2 6 0 0.686552 -0.713142 -0.450200 3 6 0 1.836675 -1.414558 -0.110116 4 6 0 2.978336 -0.697404 0.282340 5 6 0 2.978342 0.697376 0.282322 6 6 0 1.836689 1.414531 -0.110155 7 6 0 -0.677063 1.307772 -0.603717 8 6 0 -0.677077 -1.307786 -0.603662 9 1 0 1.843938 -2.502578 -0.106946 10 1 0 3.866511 -1.240995 0.602947 11 1 0 3.866522 1.240967 0.602918 12 1 0 1.843964 2.502551 -0.107015 13 1 0 -0.780742 2.285705 -0.101497 14 1 0 -0.780765 -2.285698 -0.101401 15 16 0 -1.652373 0.000013 0.136134 16 8 0 -1.430102 0.000051 1.564620 17 8 0 -3.008391 0.000000 -0.354673 18 1 0 -0.943423 1.509809 -1.656934 19 1 0 -0.943445 -1.509866 -1.656869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442426 1.389397 0.000000 4 C 2.788988 2.406061 1.404180 0.000000 5 C 2.406062 2.788986 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829090 2.432628 1.404180 7 C 1.495540 2.442766 3.738128 4.262366 3.810463 8 C 2.442765 1.495539 2.563969 3.810460 4.262362 9 H 3.434831 2.158576 1.088049 2.167269 3.417324 10 H 3.878120 3.391148 2.158430 1.089558 2.156137 11 H 3.391148 3.878118 3.417676 2.156137 1.089558 12 H 2.158576 3.434830 3.917118 3.417325 2.167269 13 H 2.178902 3.356729 4.532427 4.814243 4.098880 14 H 3.356727 2.178902 2.758614 4.098875 4.814235 15 S 2.514546 2.514548 3.772944 4.685214 4.685212 16 O 3.008042 3.008050 3.934169 4.643814 4.643805 17 O 3.764349 3.764346 5.053260 6.060780 6.060781 18 H 2.178925 3.009076 4.321286 4.900282 4.449832 19 H 3.009081 2.178925 3.182860 4.449830 4.900285 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738125 2.615558 0.000000 9 H 3.917118 4.595758 2.833685 0.000000 10 H 3.417677 5.347552 4.701549 2.487236 0.000000 11 H 2.158430 4.701552 5.347548 4.313801 2.481962 12 H 1.088049 2.833688 4.595757 5.005130 4.313801 13 H 2.758616 1.104232 3.629889 5.460461 5.876293 14 H 4.532421 3.629889 1.104232 2.633655 4.815048 15 S 3.772940 1.791325 1.791324 4.306535 5.675923 16 O 3.934151 2.641758 2.641767 4.447092 5.524411 17 O 5.053264 2.684656 2.684646 5.465287 7.051339 18 H 3.182864 1.105003 3.019795 5.125534 5.984100 19 H 4.321292 3.019796 1.105003 3.340247 5.321160 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815053 2.633654 0.000000 14 H 5.876283 5.460455 4.571403 0.000000 15 S 5.675919 4.306529 2.457762 2.457763 0.000000 16 O 5.524397 4.447064 2.902038 2.902053 1.445674 17 O 7.051340 5.465295 3.201712 3.201699 1.442108 18 H 5.321163 3.340257 1.745813 4.105120 2.448915 19 H 5.984104 5.125543 4.105120 1.745813 2.448913 16 17 18 19 16 O 0.000000 17 O 2.484890 0.000000 18 H 3.590909 2.870452 0.000000 19 H 3.590915 2.870437 3.019674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333799 0.7379600 0.6608443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4270049703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885623828698E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203932 0.000002637 0.001664600 2 6 0.000203926 -0.000002670 0.001664678 3 6 0.000691936 0.000051316 0.000004205 4 6 0.001446757 -0.000008304 -0.002202048 5 6 0.001446759 0.000008354 -0.002202143 6 6 0.000691909 -0.000051295 0.000004008 7 6 0.000273572 0.000248999 0.001961296 8 6 0.000273545 -0.000249033 0.001961359 9 1 0.000055346 0.000004440 0.000008413 10 1 0.000156437 0.000006147 -0.000341701 11 1 0.000156435 -0.000006143 -0.000341715 12 1 0.000055339 -0.000004437 0.000008383 13 1 0.000027485 -0.000034911 0.000257833 14 1 0.000027483 0.000034918 0.000257845 15 16 -0.001902480 -0.000000034 -0.000049481 16 8 -0.004256581 -0.000000337 0.000444196 17 8 0.000302686 0.000000362 -0.003472174 18 1 0.000072756 0.000136195 0.000186217 19 1 0.000072759 -0.000136205 0.000186230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256581 RMS 0.001051884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.05625 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687498 0.713071 -0.442260 2 6 0 0.687491 -0.713095 -0.442236 3 6 0 1.840004 -1.414423 -0.110203 4 6 0 2.985345 -0.697380 0.271709 5 6 0 2.985351 0.697352 0.271691 6 6 0 1.840018 1.414396 -0.110244 7 6 0 -0.675669 1.308902 -0.594187 8 6 0 -0.675684 -1.308917 -0.594132 9 1 0 1.847146 -2.502454 -0.106607 10 1 0 3.876523 -1.241041 0.583733 11 1 0 3.876533 1.241013 0.583703 12 1 0 1.847171 2.502427 -0.106678 13 1 0 -0.779113 2.284175 -0.086443 14 1 0 -0.779136 -2.284168 -0.086347 15 16 0 -1.655763 0.000013 0.136104 16 8 0 -1.445810 0.000050 1.566407 17 8 0 -3.007294 0.000001 -0.367352 18 1 0 -0.939417 1.517660 -1.646859 19 1 0 -0.939438 -1.517717 -1.646795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789126 2.406263 1.404213 0.000000 5 C 2.406263 2.789125 2.432542 1.394732 0.000000 6 C 1.389386 2.442285 2.828819 2.432542 1.404213 7 C 1.495434 2.443311 3.738898 4.263563 3.811405 8 C 2.443310 1.495433 2.563982 3.811403 4.263560 9 H 3.434683 2.158530 1.088060 2.167237 3.417219 10 H 3.878285 3.391352 2.158476 1.089552 2.156136 11 H 3.391352 3.878283 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916859 3.417219 2.167237 13 H 2.178514 3.355763 4.532104 4.815505 4.100910 14 H 3.355761 2.178513 2.759877 4.100905 4.815498 15 S 2.516710 2.516712 3.779112 4.695171 4.695169 16 O 3.015650 3.015658 3.950738 4.668810 4.668802 17 O 3.763718 3.763715 5.055989 6.066834 6.066834 18 H 2.178365 3.012344 4.322454 4.898067 4.444946 19 H 3.012348 2.178366 3.177591 4.444945 4.898070 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738896 2.617820 0.000000 9 H 3.916859 4.596604 2.833175 0.000000 10 H 3.417646 5.349033 4.702612 2.487188 0.000000 11 H 2.158476 4.702614 5.349030 4.313756 2.482054 12 H 1.088061 2.833177 4.596603 5.004882 4.313756 13 H 2.759879 1.104383 3.630256 5.459804 5.878029 14 H 4.532098 3.630256 1.104383 2.635416 4.817912 15 S 3.779107 1.790837 1.790837 4.311800 5.687422 16 O 3.950721 2.640904 2.640912 4.461508 5.552763 17 O 5.055992 2.683496 2.683488 5.467711 7.059156 18 H 3.177595 1.105108 3.027760 5.128219 5.981576 19 H 4.322460 3.027761 1.105108 3.332707 5.314629 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.817917 2.635415 0.000000 14 H 5.878020 5.459798 4.568343 0.000000 15 S 5.687418 4.311794 2.456713 2.456713 0.000000 16 O 5.552750 4.461483 2.897176 2.897188 1.445631 17 O 7.059157 5.467716 3.203303 3.203292 1.442257 18 H 5.314632 3.332716 1.745893 4.112759 2.448543 19 H 5.981579 5.128227 4.112759 1.745892 2.448541 16 17 18 19 16 O 0.000000 17 O 2.485490 0.000000 18 H 3.589520 2.866452 0.000000 19 H 3.589526 2.866439 3.035377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378324 0.7358652 0.6586796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3169225211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890969048243E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218963 0.000000537 0.001581791 2 6 0.000218957 -0.000000553 0.001581861 3 6 0.000682301 0.000050396 -0.000028939 4 6 0.001377422 -0.000009072 -0.002124921 5 6 0.001377430 0.000009100 -0.002125015 6 6 0.000682288 -0.000050379 -0.000029127 7 6 0.000276446 0.000221997 0.001906452 8 6 0.000276421 -0.000222009 0.001906494 9 1 0.000055143 0.000004327 0.000003629 10 1 0.000147378 0.000005796 -0.000327500 11 1 0.000147377 -0.000005795 -0.000327515 12 1 0.000055139 -0.000004325 0.000003600 13 1 0.000028029 -0.000034454 0.000247812 14 1 0.000028027 0.000034462 0.000247820 15 16 -0.001815867 -0.000000029 0.000032048 16 8 -0.004252556 -0.000000289 0.000456751 17 8 0.000360235 0.000000295 -0.003367330 18 1 0.000068433 0.000127516 0.000181040 19 1 0.000068436 -0.000127521 0.000181050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252556 RMS 0.001025489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.30053 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688523 0.713015 -0.434464 2 6 0 0.688515 -0.713039 -0.434440 3 6 0 1.843370 -1.414286 -0.110443 4 6 0 2.992204 -0.697362 0.261153 5 6 0 2.992210 0.697334 0.261134 6 6 0 1.843384 1.414259 -0.110485 7 6 0 -0.674231 1.309955 -0.584641 8 6 0 -0.674245 -1.309970 -0.584586 9 1 0 1.850419 -2.502328 -0.106520 10 1 0 3.886236 -1.241088 0.564764 11 1 0 3.886247 1.241060 0.564733 12 1 0 1.850444 2.502301 -0.106593 13 1 0 -0.777408 2.282588 -0.071497 14 1 0 -0.777431 -2.282580 -0.071401 15 16 0 -1.659086 0.000013 0.136200 16 8 0 -1.461882 0.000049 1.568270 17 8 0 -3.005960 0.000002 -0.380011 18 1 0 -0.935533 1.525294 -1.636718 19 1 0 -0.935555 -1.525352 -1.636653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426055 0.000000 3 C 2.442145 1.389392 0.000000 4 C 2.789264 2.406466 1.404238 0.000000 5 C 2.406466 2.789263 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828545 2.432456 1.404238 7 C 1.495322 2.443797 3.739608 4.264673 3.812274 8 C 2.443797 1.495322 2.563997 3.812272 4.264670 9 H 3.434527 2.158496 1.088072 2.167201 3.417117 10 H 3.878447 3.391558 2.158519 1.089547 2.156143 11 H 3.391558 3.878445 3.417612 2.156143 1.089547 12 H 2.158496 3.434527 3.916595 3.417117 2.167201 13 H 2.178132 3.354764 4.531763 4.816714 4.102889 14 H 3.354762 2.178131 2.761170 4.102885 4.816707 15 S 2.518987 2.518988 3.785270 4.704938 4.704936 16 O 3.023823 3.023830 3.967759 4.694019 4.694012 17 O 3.763051 3.763049 5.058545 6.072510 6.072510 18 H 2.177790 3.015484 4.323534 4.895839 4.440105 19 H 3.015489 2.177790 3.172392 4.440104 4.895842 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739606 2.619925 0.000000 9 H 3.916595 4.597386 2.832700 0.000000 10 H 3.417612 5.350403 4.703588 2.487147 0.000000 11 H 2.158519 4.703591 5.350400 4.313714 2.482148 12 H 1.088072 2.832702 4.597384 5.004628 4.313714 13 H 2.761171 1.104526 3.630479 5.459132 5.879686 14 H 4.531757 3.630479 1.104526 2.637256 4.820706 15 S 3.785266 1.790391 1.790391 4.317087 5.698648 16 O 3.967744 2.640317 2.640324 4.476399 5.581202 17 O 5.058547 2.682314 2.682307 5.469997 7.066489 18 H 3.172396 1.105222 3.035453 5.130767 5.979035 19 H 4.323540 3.035455 1.105222 3.325272 5.308174 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820710 2.637255 0.000000 14 H 5.879677 5.459126 4.565169 0.000000 15 S 5.698645 4.317081 2.455737 2.455737 0.000000 16 O 5.581190 4.476375 2.892633 2.892644 1.445584 17 O 7.066490 5.470001 3.204968 3.204959 1.442409 18 H 5.308177 3.325281 1.745971 4.120088 2.448111 19 H 5.979039 5.130775 4.120088 1.745970 2.448110 16 17 18 19 16 O 0.000000 17 O 2.485955 0.000000 18 H 3.588226 2.862253 0.000000 19 H 3.588230 2.862242 3.050646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420503 0.7337729 0.6565511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2057628597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896166760934E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227698 -0.000000972 0.001508372 2 6 0.000227689 0.000000968 0.001508432 3 6 0.000667629 0.000049469 -0.000055988 4 6 0.001309323 -0.000009678 -0.002052833 5 6 0.001309336 0.000009689 -0.002052928 6 6 0.000667626 -0.000049457 -0.000056167 7 6 0.000276149 0.000203700 0.001860706 8 6 0.000276128 -0.000203693 0.001860729 9 1 0.000054387 0.000004222 -0.000000315 10 1 0.000138733 0.000005505 -0.000314464 11 1 0.000138734 -0.000005506 -0.000314479 12 1 0.000054385 -0.000004221 -0.000000342 13 1 0.000028501 -0.000034432 0.000240256 14 1 0.000028498 0.000034440 0.000240260 15 16 -0.001732305 -0.000000024 0.000090655 16 8 -0.004215807 -0.000000247 0.000453006 17 8 0.000414288 0.000000238 -0.003269534 18 1 0.000064502 0.000121509 0.000177313 19 1 0.000064505 -0.000121511 0.000177320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215807 RMS 0.000998997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479084 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54481 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689611 0.712953 -0.426809 2 6 0 0.689603 -0.712977 -0.426784 3 6 0 1.846749 -1.414147 -0.110815 4 6 0 2.998907 -0.697348 0.250660 5 6 0 2.998913 0.697320 0.250641 6 6 0 1.846763 1.414120 -0.110857 7 6 0 -0.672759 1.310960 -0.575049 8 6 0 -0.672774 -1.310975 -0.574994 9 1 0 1.853729 -2.502199 -0.106650 10 1 0 3.895660 -1.241135 0.546008 11 1 0 3.895670 1.241107 0.545975 12 1 0 1.853754 2.502172 -0.106724 13 1 0 -0.775631 2.280938 -0.056548 14 1 0 -0.775654 -2.280929 -0.056451 15 16 0 -1.662340 0.000013 0.136394 16 8 0 -1.478220 0.000048 1.570157 17 8 0 -3.004387 0.000003 -0.392659 18 1 0 -0.931766 1.532830 -1.626464 19 1 0 -0.931787 -1.532887 -1.626399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425930 0.000000 3 C 2.442002 1.389411 0.000000 4 C 2.789401 2.406670 1.404255 0.000000 5 C 2.406670 2.789400 2.432370 1.394667 0.000000 6 C 1.389411 2.442001 2.828266 2.432370 1.404255 7 C 1.495206 2.444245 3.740273 4.265704 3.813069 8 C 2.444245 1.495205 2.564002 3.813068 4.265702 9 H 3.434366 2.158469 1.088083 2.167162 3.417020 10 H 3.878606 3.391766 2.158560 1.089541 2.156155 11 H 3.391766 3.878605 3.417576 2.156155 1.089541 12 H 2.158469 3.434366 3.916327 3.417020 2.167162 13 H 2.177752 3.353731 4.531387 4.817852 4.104801 14 H 3.353729 2.177751 2.762475 4.104797 4.817845 15 S 2.521340 2.521341 3.791394 4.714509 4.714507 16 O 3.032423 3.032430 3.985101 4.719332 4.719325 17 O 3.762324 3.762322 5.060907 6.077804 6.077804 18 H 2.177208 3.018562 4.324582 4.893616 4.435295 19 H 3.018567 2.177208 3.167232 4.435294 4.893619 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740272 2.621935 0.000000 9 H 3.916327 4.598121 2.832239 0.000000 10 H 3.417576 5.351674 4.704478 2.487112 0.000000 11 H 2.158560 4.704479 5.351671 4.313674 2.482243 12 H 1.088083 2.832240 4.598120 5.004371 4.313675 13 H 2.762476 1.104664 3.630593 5.458428 5.881243 14 H 4.531382 3.630592 1.104664 2.639154 4.823412 15 S 3.791390 1.789973 1.789973 4.322369 5.709606 16 O 3.985087 2.639918 2.639923 4.491637 5.609634 17 O 5.060909 2.681112 2.681106 5.472121 7.073342 18 H 3.167236 1.105344 3.043007 5.133251 5.976500 19 H 4.324588 3.043009 1.105344 3.317876 5.301765 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823415 2.639152 0.000000 14 H 5.881236 5.458422 4.561867 0.000000 15 S 5.709602 4.322363 2.454811 2.454811 0.000000 16 O 5.609623 4.491615 2.888296 2.888305 1.445537 17 O 7.073342 5.472124 3.206710 3.206702 1.442563 18 H 5.301767 3.317884 1.746048 4.127235 2.447639 19 H 5.976504 5.133259 4.127236 1.746047 2.447638 16 17 18 19 16 O 0.000000 17 O 2.486329 0.000000 18 H 3.586979 2.857900 0.000000 19 H 3.586983 2.857891 3.065717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460633 0.7316966 0.6544624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0945043702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901221107790E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232028 -0.000002040 0.001442253 2 6 0.000232019 0.000002047 0.001442306 3 6 0.000649518 0.000048551 -0.000077781 4 6 0.001243100 -0.000010173 -0.001985000 5 6 0.001243117 0.000010169 -0.001985093 6 6 0.000649523 -0.000048542 -0.000077952 7 6 0.000273650 0.000191065 0.001820497 8 6 0.000273632 -0.000191043 0.001820505 9 1 0.000053227 0.000004126 -0.000003505 10 1 0.000130497 0.000005263 -0.000302417 11 1 0.000130499 -0.000005266 -0.000302432 12 1 0.000053227 -0.000004125 -0.000003531 13 1 0.000028864 -0.000034697 0.000234240 14 1 0.000028862 0.000034705 0.000234241 15 16 -0.001651848 -0.000000020 0.000132614 16 8 -0.004156396 -0.000000212 0.000438120 17 8 0.000464638 0.000000190 -0.003176045 18 1 0.000060919 0.000117214 0.000174488 19 1 0.000060922 -0.000117213 0.000174493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156396 RMS 0.000972434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003505587 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.78908 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690745 0.712885 -0.419271 2 6 0 0.690737 -0.712909 -0.419246 3 6 0 1.850125 -1.414006 -0.111300 4 6 0 3.005451 -0.697338 0.240221 5 6 0 3.005458 0.697310 0.240201 6 6 0 1.850139 1.413979 -0.111343 7 6 0 -0.671264 1.311938 -0.565390 8 6 0 -0.671278 -1.311952 -0.565335 9 1 0 1.857053 -2.502068 -0.106965 10 1 0 3.904802 -1.241183 0.527433 11 1 0 3.904813 1.241155 0.527400 12 1 0 1.857078 2.502042 -0.107041 13 1 0 -0.773786 2.279217 -0.041520 14 1 0 -0.773809 -2.279208 -0.041423 15 16 0 -1.665528 0.000013 0.136663 16 8 0 -1.494752 0.000047 1.572029 17 8 0 -3.002579 0.000004 -0.405301 18 1 0 -0.928106 1.540346 -1.616069 19 1 0 -0.928127 -1.540404 -1.616003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425794 0.000000 3 C 2.441858 1.389441 0.000000 4 C 2.789538 2.406874 1.404265 0.000000 5 C 2.406874 2.789537 2.432283 1.394647 0.000000 6 C 1.389441 2.441858 2.827985 2.432283 1.404265 7 C 1.495086 2.444669 3.740905 4.266665 3.813794 8 C 2.444669 1.495086 2.563989 3.813793 4.266663 9 H 3.434201 2.158449 1.088093 2.167121 3.416925 10 H 3.878762 3.391974 2.158598 1.089537 2.156172 11 H 3.391974 3.878761 3.417537 2.156171 1.089537 12 H 2.158449 3.434200 3.916056 3.416926 2.167120 13 H 2.177371 3.352659 4.530968 4.818909 4.106638 14 H 3.352657 2.177370 2.763781 4.106635 4.818903 15 S 2.523741 2.523743 3.797466 4.723883 4.723881 16 O 3.041350 3.041356 4.002667 4.744670 4.744664 17 O 3.761521 3.761519 5.063062 6.082715 6.082715 18 H 2.176625 3.021622 4.325632 4.891412 4.430505 19 H 3.021626 2.176625 3.162087 4.430504 4.891416 6 7 8 9 10 6 C 0.000000 7 C 2.563990 0.000000 8 C 3.740903 2.623890 0.000000 9 H 3.916056 4.598824 2.831773 0.000000 10 H 3.417537 5.352856 4.705280 2.487081 0.000000 11 H 2.158598 4.705282 5.352853 4.313637 2.482338 12 H 1.088093 2.831774 4.598823 5.004110 4.313637 13 H 2.763782 1.104799 3.630618 5.457681 5.882696 14 H 4.530963 3.630618 1.104799 2.641098 4.826023 15 S 3.797462 1.789577 1.789577 4.327625 5.720301 16 O 4.002654 2.639650 2.639655 4.507128 5.637998 17 O 5.063063 2.679894 2.679889 5.474066 7.079721 18 H 3.162090 1.105470 3.050510 5.135720 5.973986 19 H 4.325638 3.050511 1.105470 3.310472 5.295381 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 4.826026 2.641096 0.000000 14 H 5.882688 5.457676 4.558426 0.000000 15 S 5.720298 4.327620 2.453920 2.453921 0.000000 16 O 5.637988 4.507108 2.884085 2.884093 1.445490 17 O 7.079721 5.474068 3.208531 3.208525 1.442717 18 H 5.295383 3.310479 1.746124 4.134285 2.447138 19 H 5.973990 5.135728 4.134286 1.746124 2.447137 16 17 18 19 16 O 0.000000 17 O 2.486639 0.000000 18 H 3.585746 2.853428 0.000000 19 H 3.585750 2.853420 3.080750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498945 0.7296454 0.6524155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9838254570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906135173270E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233292 -0.000002752 0.001381912 2 6 0.000233284 0.000002769 0.001381958 3 6 0.000629105 0.000047642 -0.000095148 4 6 0.001179110 -0.000010563 -0.001920735 5 6 0.001179129 0.000010548 -0.001920825 6 6 0.000629116 -0.000047636 -0.000095308 7 6 0.000269627 0.000182042 0.001783492 8 6 0.000269611 -0.000182009 0.001783490 9 1 0.000051782 0.000004036 -0.000006050 10 1 0.000122659 0.000005063 -0.000291209 11 1 0.000122660 -0.000005068 -0.000291223 12 1 0.000051782 -0.000004035 -0.000006074 13 1 0.000029106 -0.000035149 0.000229143 14 1 0.000029103 0.000035156 0.000229142 15 16 -0.001574473 -0.000000017 0.000162453 16 8 -0.004081399 -0.000000181 0.000415727 17 8 0.000511218 0.000000149 -0.003085148 18 1 0.000057643 0.000113980 0.000172200 19 1 0.000057645 -0.000113977 0.000172204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081399 RMS 0.000945881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003554956 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03336 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691914 0.712812 -0.411834 2 6 0 0.691906 -0.712837 -0.411809 3 6 0 1.853484 -1.413864 -0.111882 4 6 0 3.011838 -0.697331 0.229825 5 6 0 3.011845 0.697303 0.229805 6 6 0 1.853498 1.413838 -0.111926 7 6 0 -0.669750 1.312901 -0.555653 8 6 0 -0.669765 -1.312915 -0.555598 9 1 0 1.860374 -2.501937 -0.107437 10 1 0 3.913674 -1.241230 0.509013 11 1 0 3.913685 1.241202 0.508978 12 1 0 1.860400 2.501910 -0.107514 13 1 0 -0.771878 2.277422 -0.026367 14 1 0 -0.771902 -2.277413 -0.026270 15 16 0 -1.668649 0.000013 0.136990 16 8 0 -1.511429 0.000046 1.573859 17 8 0 -3.000538 0.000004 -0.417939 18 1 0 -0.924546 1.547895 -1.605513 19 1 0 -0.924567 -1.547952 -1.605447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441715 1.389482 0.000000 4 C 2.789674 2.407077 1.404268 0.000000 5 C 2.407077 2.789673 2.432196 1.394634 0.000000 6 C 1.389482 2.441714 2.827702 2.432196 1.404268 7 C 1.494964 2.445078 3.741509 4.267563 3.814452 8 C 2.445078 1.494964 2.563953 3.814451 4.267561 9 H 3.434032 2.158435 1.088104 2.167076 3.416834 10 H 3.878915 3.392183 2.158633 1.089532 2.156192 11 H 3.392183 3.878915 3.417496 2.156192 1.089532 12 H 2.158435 3.434031 3.915783 3.416834 2.167076 13 H 2.176988 3.351548 4.530501 4.819886 4.108401 14 H 3.351546 2.176987 2.765085 4.108398 4.819880 15 S 2.526172 2.526173 3.803472 4.733061 4.733059 16 O 3.050530 3.050535 4.020386 4.769980 4.769974 17 O 3.760629 3.760628 5.065000 6.087244 6.087244 18 H 2.176045 3.024690 4.326708 4.889236 4.425728 19 H 3.024695 2.176046 3.156942 4.425728 4.889239 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741508 2.625816 0.000000 9 H 3.915783 4.599501 2.831294 0.000000 10 H 3.417496 5.353959 4.706001 2.487053 0.000000 11 H 2.158633 4.706002 5.353957 4.313600 2.482432 12 H 1.088104 2.831294 4.599500 5.003848 4.313600 13 H 2.765085 1.104933 3.630570 5.456886 5.884042 14 H 4.530496 3.630569 1.104933 2.643081 4.828543 15 S 3.803469 1.789197 1.789197 4.332840 5.730743 16 O 4.020375 2.639475 2.639479 4.522802 5.666252 17 O 5.065001 2.678663 2.678658 5.475819 7.085636 18 H 3.156945 1.105599 3.058017 5.138205 5.971500 19 H 4.326713 3.058019 1.105599 3.303032 5.289007 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828545 2.643079 0.000000 14 H 5.884035 5.456880 4.554835 0.000000 15 S 5.730740 4.332834 2.453055 2.453055 0.000000 16 O 5.666243 4.522783 2.879948 2.879954 1.445444 17 O 7.085636 5.475821 3.210434 3.210429 1.442871 18 H 5.289009 3.303039 1.746202 4.141291 2.446619 19 H 5.971504 5.138212 4.141292 1.746202 2.446618 16 17 18 19 16 O 0.000000 17 O 2.486906 0.000000 18 H 3.584504 2.848866 0.000000 19 H 3.584507 2.848859 3.095847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535621 0.7276253 0.6504113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8741949081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910911500733E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232412 -0.000003198 0.001326211 2 6 0.000232403 0.000003222 0.001326254 3 6 0.000607238 0.000046742 -0.000108831 4 6 0.001117506 -0.000010876 -0.001859471 5 6 0.001117527 0.000010851 -0.001859560 6 6 0.000607253 -0.000046738 -0.000108979 7 6 0.000264547 0.000175269 0.001748196 8 6 0.000264533 -0.000175225 0.001748185 9 1 0.000050141 0.000003952 -0.000008053 10 1 0.000115198 0.000004898 -0.000280704 11 1 0.000115200 -0.000004904 -0.000280718 12 1 0.000050143 -0.000003951 -0.000008076 13 1 0.000029225 -0.000035717 0.000224561 14 1 0.000029222 0.000035724 0.000224558 15 16 -0.001500117 -0.000000013 0.000183433 16 8 -0.003995775 -0.000000154 0.000388378 17 8 0.000554067 0.000000114 -0.002995809 18 1 0.000054638 0.000111378 0.000170211 19 1 0.000054639 -0.000111373 0.000170213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995775 RMS 0.000919428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003626680 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.27764 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693108 0.712737 -0.404484 2 6 0 0.693100 -0.712761 -0.404459 3 6 0 1.856817 -1.413722 -0.112549 4 6 0 3.018068 -0.697327 0.219465 5 6 0 3.018075 0.697299 0.219445 6 6 0 1.856831 1.413695 -0.112594 7 6 0 -0.668223 1.313858 -0.545829 8 6 0 -0.668238 -1.313872 -0.545774 9 1 0 1.863679 -2.501805 -0.108042 10 1 0 3.922285 -1.241277 0.490724 11 1 0 3.922297 1.241248 0.490689 12 1 0 1.863705 2.501778 -0.108121 13 1 0 -0.769913 2.275549 -0.011061 14 1 0 -0.769937 -2.275539 -0.010964 15 16 0 -1.671704 0.000013 0.137363 16 8 0 -1.528213 0.000046 1.575624 17 8 0 -2.998266 0.000005 -0.430572 18 1 0 -0.921078 1.555508 -1.594785 19 1 0 -0.921099 -1.555565 -1.594719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441572 1.389530 0.000000 4 C 2.789809 2.407280 1.404265 0.000000 5 C 2.407280 2.789808 2.432108 1.394625 0.000000 6 C 1.389530 2.441571 2.827418 2.432108 1.404265 7 C 1.494840 2.445479 3.742091 4.268405 3.815046 8 C 2.445479 1.494840 2.563894 3.815045 4.268403 9 H 3.433860 2.158425 1.088114 2.167029 3.416744 10 H 3.879066 3.392391 2.158665 1.089528 2.156215 11 H 3.392391 3.879066 3.417451 2.156215 1.089528 12 H 2.158425 3.433860 3.915509 3.416744 2.167029 13 H 2.176602 3.350398 4.529981 4.820782 4.110092 14 H 3.350396 2.176601 2.766384 4.110090 4.820777 15 S 2.528618 2.528619 3.809404 4.742044 4.742043 16 O 3.059906 3.059911 4.038205 4.795224 4.795219 17 O 3.759642 3.759641 5.066714 6.091396 6.091396 18 H 2.175472 3.027787 4.327823 4.887090 4.420959 19 H 3.027791 2.175472 3.151787 4.420959 4.887093 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742090 2.627729 0.000000 9 H 3.915509 4.600160 2.830795 0.000000 10 H 3.417451 5.354990 4.706644 2.487028 0.000000 11 H 2.158665 4.706645 5.354988 4.313564 2.482526 12 H 1.088114 2.830795 4.600159 5.003583 4.313564 13 H 2.766385 1.105065 3.630454 5.456036 5.885285 14 H 4.529977 3.630454 1.105065 2.645100 4.830977 15 S 3.809401 1.788830 1.788830 4.338001 5.740939 16 O 4.038194 2.639365 2.639369 4.538604 5.694368 17 O 5.066715 2.677423 2.677420 5.477371 7.091093 18 H 3.151790 1.105730 3.065566 5.140727 5.969047 19 H 4.327829 3.065567 1.105731 3.295538 5.282634 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830979 2.645098 0.000000 14 H 5.885279 5.456031 4.551088 0.000000 15 S 5.740936 4.337996 2.452207 2.452207 0.000000 16 O 5.694359 4.538587 2.875848 2.875853 1.445401 17 O 7.091093 5.477372 3.212421 3.212417 1.443024 18 H 5.282636 3.295545 1.746280 4.148284 2.446087 19 H 5.969051 5.140734 4.148285 1.746280 2.446087 16 17 18 19 16 O 0.000000 17 O 2.487143 0.000000 18 H 3.583235 2.844239 0.000000 19 H 3.583238 2.844233 3.111074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570808 0.7256401 0.6484504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7659359508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915552349488E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230026 -0.000003440 0.001274293 2 6 0.000230016 0.000003469 0.001274329 3 6 0.000584526 0.000045849 -0.000119476 4 6 0.001058327 -0.000011128 -0.001800739 5 6 0.001058349 0.000011094 -0.001800822 6 6 0.000584544 -0.000045846 -0.000119617 7 6 0.000258742 0.000169851 0.001713681 8 6 0.000258730 -0.000169801 0.001713664 9 1 0.000048372 0.000003871 -0.000009611 10 1 0.000108095 0.000004760 -0.000270791 11 1 0.000108097 -0.000004767 -0.000270805 12 1 0.000048374 -0.000003871 -0.000009632 13 1 0.000029228 -0.000036353 0.000220235 14 1 0.000029226 0.000036360 0.000220230 15 16 -0.001428682 -0.000000009 0.000197896 16 8 -0.003902989 -0.000000132 0.000357878 17 8 0.000593279 0.000000085 -0.002907448 18 1 0.000051869 0.000109128 0.000168366 19 1 0.000051871 -0.000109121 0.000168368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902989 RMS 0.000893150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003715669 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52193 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694321 0.712658 -0.397209 2 6 0 0.694314 -0.712682 -0.397184 3 6 0 1.860116 -1.413580 -0.113289 4 6 0 3.024144 -0.697325 0.209134 5 6 0 3.024151 0.697297 0.209113 6 6 0 1.860131 1.413553 -0.113335 7 6 0 -0.666686 1.314813 -0.535916 8 6 0 -0.666701 -1.314827 -0.535861 9 1 0 1.866959 -2.501673 -0.108759 10 1 0 3.930644 -1.241324 0.472548 11 1 0 3.930656 1.241294 0.472512 12 1 0 1.866984 2.501646 -0.108839 13 1 0 -0.767896 2.273593 0.004415 14 1 0 -0.767921 -2.273583 0.004511 15 16 0 -1.674694 0.000013 0.137772 16 8 0 -1.545078 0.000045 1.577310 17 8 0 -2.995766 0.000005 -0.443197 18 1 0 -0.917695 1.563206 -1.583880 19 1 0 -0.917715 -1.563263 -1.583814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441429 1.389586 0.000000 4 C 2.789943 2.407482 1.404257 0.000000 5 C 2.407482 2.789942 2.432020 1.394622 0.000000 6 C 1.389586 2.441429 2.827133 2.432020 1.404257 7 C 1.494714 2.445875 3.742656 4.269195 3.815582 8 C 2.445875 1.494714 2.563810 3.815582 4.269194 9 H 3.433687 2.158419 1.088124 2.166980 3.416657 10 H 3.879215 3.392599 2.158695 1.089524 2.156242 11 H 3.392600 3.879214 3.417404 2.156242 1.089524 12 H 2.158419 3.433686 3.915234 3.416657 2.166980 13 H 2.176213 3.349206 4.529410 4.821601 4.111719 14 H 3.349204 2.176212 2.767682 4.111717 4.821597 15 S 2.531068 2.531069 3.815254 4.750837 4.750836 16 O 3.069438 3.069443 4.056083 4.820375 4.820371 17 O 3.758555 3.758554 5.068201 6.095173 6.095173 18 H 2.174906 3.030922 4.328987 4.884977 4.416194 19 H 3.030925 2.174906 3.146617 4.416194 4.884980 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742655 2.629640 0.000000 9 H 3.915234 4.600802 2.830273 0.000000 10 H 3.417404 5.355957 4.707215 2.487006 0.000000 11 H 2.158695 4.707216 5.355956 4.313528 2.482618 12 H 1.088124 2.830274 4.600801 5.003319 4.313528 13 H 2.767682 1.105197 3.630276 5.455129 5.886431 14 H 4.529405 3.630275 1.105197 2.647158 4.833335 15 S 3.815251 1.788474 1.788474 4.343099 5.750897 16 O 4.056073 2.639301 2.639305 4.554494 5.722327 17 O 5.068201 2.676179 2.676176 5.478717 7.096101 18 H 3.146620 1.105863 3.073177 5.143298 5.966630 19 H 4.328992 3.073178 1.105863 3.287980 5.276254 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833337 2.647155 0.000000 14 H 5.886426 5.455124 4.547176 0.000000 15 S 5.750894 4.343095 2.451374 2.451374 0.000000 16 O 5.722319 4.554478 2.871764 2.871768 1.445361 17 O 7.096101 5.478718 3.214493 3.214490 1.443176 18 H 5.276256 3.287986 1.746359 4.155282 2.445549 19 H 5.966634 5.143305 4.155283 1.746359 2.445548 16 17 18 19 16 O 0.000000 17 O 2.487357 0.000000 18 H 3.581927 2.839567 0.000000 19 H 3.581929 2.839561 3.126469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604619 0.7236922 0.6465328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6592705526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920059825588E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226572 -0.000003538 0.001225490 2 6 0.000226563 0.000003571 0.001225523 3 6 0.000561416 0.000044963 -0.000127636 4 6 0.001001534 -0.000011343 -0.001744153 5 6 0.001001555 0.000011303 -0.001744232 6 6 0.000561437 -0.000044963 -0.000127766 7 6 0.000252444 0.000165216 0.001679394 8 6 0.000252434 -0.000165159 0.001679372 9 1 0.000046525 0.000003794 -0.000010805 10 1 0.000101328 0.000004645 -0.000261378 11 1 0.000101329 -0.000004652 -0.000261391 12 1 0.000046527 -0.000003794 -0.000010825 13 1 0.000029127 -0.000037024 0.000216006 14 1 0.000029124 0.000037030 0.000216000 15 16 -0.001360061 -0.000000009 0.000207531 16 8 -0.003805464 -0.000000112 0.000325499 17 8 0.000628995 0.000000062 -0.002819773 18 1 0.000049307 0.000107053 0.000166571 19 1 0.000049309 -0.000107045 0.000166572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805464 RMS 0.000867108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003820179 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.76621 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695549 0.712577 -0.390001 2 6 0 0.695542 -0.712601 -0.389975 3 6 0 1.863378 -1.413437 -0.114093 4 6 0 3.030068 -0.697326 0.198828 5 6 0 3.030075 0.697297 0.198806 6 6 0 1.863392 1.413410 -0.114139 7 6 0 -0.665141 1.315771 -0.525912 8 6 0 -0.665156 -1.315784 -0.525858 9 1 0 1.870204 -2.501540 -0.109572 10 1 0 3.938759 -1.241369 0.454468 11 1 0 3.938771 1.241340 0.454431 12 1 0 1.870230 2.501513 -0.109654 13 1 0 -0.765833 2.271552 0.020068 14 1 0 -0.765857 -2.271542 0.020164 15 16 0 -1.677621 0.000013 0.138210 16 8 0 -1.562003 0.000045 1.578903 17 8 0 -2.993041 0.000005 -0.455810 18 1 0 -0.914390 1.571000 -1.572794 19 1 0 -0.914410 -1.571055 -1.572727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441288 1.389649 0.000000 4 C 2.790076 2.407682 1.404243 0.000000 5 C 2.407682 2.790075 2.431931 1.394624 0.000000 6 C 1.389648 2.441287 2.826847 2.431931 1.404244 7 C 1.494588 2.446268 3.743204 4.269938 3.816064 8 C 2.446268 1.494588 2.563702 3.816063 4.269937 9 H 3.433512 2.158416 1.088134 2.166929 3.416571 10 H 3.879361 3.392807 2.158721 1.089521 2.156270 11 H 3.392807 3.879361 3.417355 2.156270 1.089521 12 H 2.158416 3.433512 3.914959 3.416571 2.166929 13 H 2.175821 3.347973 4.528785 4.822349 4.113288 14 H 3.347971 2.175821 2.768979 4.113286 4.822345 15 S 2.533514 2.533515 3.821017 4.759443 4.759441 16 O 3.079095 3.079098 4.073990 4.845415 4.845410 17 O 3.757365 3.757364 5.069457 6.098579 6.098579 18 H 2.174349 3.034101 4.330203 4.882897 4.411430 19 H 3.034105 2.174349 3.141427 4.411430 4.882900 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743203 2.631555 0.000000 9 H 3.914959 4.601432 2.829728 0.000000 10 H 3.417355 5.356865 4.707718 2.486985 0.000000 11 H 2.158721 4.707719 5.356864 4.313492 2.482709 12 H 1.088134 2.829728 4.601431 5.003053 4.313492 13 H 2.768979 1.105329 3.630035 5.454164 5.887487 14 H 4.528781 3.630035 1.105329 2.649254 4.835627 15 S 3.821014 1.788126 1.788126 4.348129 5.760623 16 O 4.073981 2.639269 2.639272 4.570439 5.750117 17 O 5.069458 2.674934 2.674932 5.479851 7.100667 18 H 3.141430 1.105996 3.080862 5.145926 5.964249 19 H 4.330208 3.080864 1.105996 3.280351 5.269864 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.835629 2.649252 0.000000 14 H 5.887482 5.454160 4.543094 0.000000 15 S 5.760621 4.348125 2.450553 2.450553 0.000000 16 O 5.750109 4.570425 2.867681 2.867685 1.445324 17 O 7.100667 5.479852 3.216651 3.216649 1.443326 18 H 5.269866 3.280357 1.746440 4.162295 2.445006 19 H 5.964252 5.145932 4.162296 1.746440 2.445006 16 17 18 19 16 O 0.000000 17 O 2.487555 0.000000 18 H 3.580571 2.834866 0.000000 19 H 3.580573 2.834862 3.142055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637150 0.7217832 0.6446582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5543509753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924435950743E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222409 -0.000003445 0.001179296 2 6 0.000222401 0.000003482 0.001179323 3 6 0.000538123 0.000044084 -0.000133785 4 6 0.000947105 -0.000011448 -0.001689401 5 6 0.000947126 0.000011403 -0.001689476 6 6 0.000538144 -0.000044084 -0.000133905 7 6 0.000245809 0.000160998 0.001645024 8 6 0.000245800 -0.000160938 0.001644999 9 1 0.000044636 0.000003719 -0.000011704 10 1 0.000094874 0.000004547 -0.000252384 11 1 0.000094876 -0.000004555 -0.000252397 12 1 0.000044638 -0.000003719 -0.000011722 13 1 0.000028934 -0.000037705 0.000211777 14 1 0.000028931 0.000037711 0.000211772 15 16 -0.001294125 -0.000000006 0.000213581 16 8 -0.003704903 -0.000000095 0.000292139 17 8 0.000661370 0.000000043 -0.002732675 18 1 0.000046926 0.000105042 0.000164769 19 1 0.000046927 -0.000105033 0.000164769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704903 RMS 0.000841350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003938403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01049 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696788 0.712495 -0.382850 2 6 0 0.696780 -0.712518 -0.382824 3 6 0 1.866596 -1.413294 -0.114953 4 6 0 3.035841 -0.697329 0.188541 5 6 0 3.035848 0.697300 0.188519 6 6 0 1.866611 1.413267 -0.115000 7 6 0 -0.663591 1.316731 -0.515818 8 6 0 -0.663606 -1.316744 -0.515763 9 1 0 1.873409 -2.501407 -0.110467 10 1 0 3.946637 -1.241414 0.436472 11 1 0 3.946649 1.241384 0.436434 12 1 0 1.873436 2.501381 -0.110550 13 1 0 -0.763726 2.269423 0.035902 14 1 0 -0.763750 -2.269412 0.035998 15 16 0 -1.680486 0.000013 0.138672 16 8 0 -1.578972 0.000044 1.580394 17 8 0 -2.990094 0.000005 -0.468408 18 1 0 -0.911157 1.578894 -1.561525 19 1 0 -0.911178 -1.578949 -1.561458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790208 2.407882 1.404226 0.000000 5 C 2.407882 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441147 2.826562 2.431841 1.404226 7 C 1.494461 2.446661 3.743738 4.270639 3.816495 8 C 2.446661 1.494461 2.563570 3.816494 4.270638 9 H 3.433336 2.158416 1.088144 2.166876 3.416487 10 H 3.879506 3.393014 2.158745 1.089517 2.156300 11 H 3.393014 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433336 3.914683 3.416487 2.166876 13 H 2.175427 3.346698 4.528108 4.823031 4.114806 14 H 3.346696 2.175426 2.770279 4.114804 4.823027 15 S 2.535951 2.535952 3.826689 4.767863 4.767861 16 O 3.088851 3.088854 4.091903 4.870327 4.870323 17 O 3.756070 3.756069 5.070481 6.101619 6.101619 18 H 2.173801 3.037329 4.331475 4.880852 4.406667 19 H 3.037332 2.173801 3.136216 4.406667 4.880855 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743738 2.633475 0.000000 9 H 3.914683 4.602050 2.829158 0.000000 10 H 3.417304 5.357720 4.708159 2.486965 0.000000 11 H 2.158745 4.708160 5.357719 4.313457 2.482798 12 H 1.088144 2.829159 4.602049 5.002788 4.313457 13 H 2.770279 1.105461 3.629732 5.453139 5.888459 14 H 4.528104 3.629732 1.105461 2.651393 4.837862 15 S 3.826687 1.787786 1.787786 4.353084 5.770124 16 O 4.091895 2.639259 2.639262 4.586416 5.777727 17 O 5.070482 2.673692 2.673690 5.480771 7.104798 18 H 3.136218 1.106129 3.088627 5.148615 5.961903 19 H 4.331479 3.088628 1.106129 3.272649 5.263461 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837863 2.651391 0.000000 14 H 5.888455 5.453135 4.538835 0.000000 15 S 5.770122 4.353080 2.449741 2.449741 0.000000 16 O 5.777721 4.586403 2.863592 2.863595 1.445291 17 O 7.104798 5.480771 3.218897 3.218895 1.443475 18 H 5.263462 3.272655 1.746522 4.169324 2.444463 19 H 5.961907 5.148621 4.169325 1.746522 2.444463 16 17 18 19 16 O 0.000000 17 O 2.487740 0.000000 18 H 3.579161 2.830153 0.000000 19 H 3.579162 2.830149 3.157842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668477 0.7199140 0.6428263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4512813654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928682699775E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217684 -0.000003313 0.001135295 2 6 0.000217676 0.000003352 0.001135319 3 6 0.000514999 0.000043212 -0.000138272 4 6 0.000894878 -0.000011573 -0.001636245 5 6 0.000894898 0.000011525 -0.001636315 6 6 0.000515020 -0.000043214 -0.000138383 7 6 0.000238953 0.000156975 0.001610410 8 6 0.000238945 -0.000156913 0.001610383 9 1 0.000042732 0.000003646 -0.000012366 10 1 0.000088718 0.000004463 -0.000243751 11 1 0.000088720 -0.000004471 -0.000243763 12 1 0.000042734 -0.000003646 -0.000012382 13 1 0.000028662 -0.000038382 0.000207498 14 1 0.000028660 0.000038389 0.000207492 15 16 -0.001230755 -0.000000004 0.000216933 16 8 -0.003602501 -0.000000081 0.000258446 17 8 0.000690574 0.000000027 -0.002646149 18 1 0.000044701 0.000103031 0.000162925 19 1 0.000044702 -0.000103022 0.000162925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602501 RMS 0.000815909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004070079 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25477 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698035 0.712411 -0.375753 2 6 0 0.698027 -0.712434 -0.375726 3 6 0 1.869769 -1.413152 -0.115863 4 6 0 3.041467 -0.697333 0.178270 5 6 0 3.041474 0.697304 0.178247 6 6 0 1.869784 1.413125 -0.115910 7 6 0 -0.662036 1.317695 -0.505633 8 6 0 -0.662051 -1.317708 -0.505579 9 1 0 1.876570 -2.501275 -0.111432 10 1 0 3.954283 -1.241459 0.418549 11 1 0 3.954295 1.241428 0.418510 12 1 0 1.876597 2.501248 -0.111516 13 1 0 -0.761581 2.267203 0.051917 14 1 0 -0.761605 -2.267191 0.052011 15 16 0 -1.683288 0.000013 0.139154 16 8 0 -1.595975 0.000044 1.581774 17 8 0 -2.986925 0.000006 -0.480986 18 1 0 -0.907993 1.586890 -1.550073 19 1 0 -0.908014 -1.586945 -1.550007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441008 1.389789 0.000000 4 C 2.790339 2.408080 1.404203 0.000000 5 C 2.408080 2.790339 2.431752 1.394637 0.000000 6 C 1.389789 2.441008 2.826277 2.431752 1.404203 7 C 1.494333 2.447054 3.744260 4.271299 3.816879 8 C 2.447054 1.494333 2.563416 3.816879 4.271299 9 H 3.433160 2.158418 1.088153 2.166822 3.416405 10 H 3.879648 3.393220 2.158767 1.089514 2.156331 11 H 3.393220 3.879648 3.417250 2.156331 1.089514 12 H 2.158418 3.433160 3.914408 3.416405 2.166822 13 H 2.175030 3.345381 4.527379 4.823651 4.116281 14 H 3.345379 2.175030 2.771587 4.116279 4.823648 15 S 2.538374 2.538375 3.832268 4.776100 4.776099 16 O 3.098687 3.098690 4.109802 4.895103 4.895099 17 O 3.754667 3.754667 5.071272 6.104294 6.104294 18 H 2.173263 3.040606 4.332802 4.878840 4.401903 19 H 3.040609 2.173263 3.130982 4.401903 4.878843 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744260 2.635403 0.000000 9 H 3.914408 4.602657 2.828566 0.000000 10 H 3.417250 5.358525 4.708542 2.486947 0.000000 11 H 2.158767 4.708543 5.358523 4.313421 2.482886 12 H 1.088153 2.828566 4.602657 5.002523 4.313421 13 H 2.771587 1.105593 3.629365 5.452055 5.889354 14 H 4.527376 3.629365 1.105593 2.653578 4.840049 15 S 3.832266 1.787454 1.787454 4.357961 5.779405 16 O 4.109795 2.639264 2.639266 4.602403 5.805152 17 O 5.071272 2.672456 2.672454 5.481474 7.108499 18 H 3.130984 1.106262 3.096473 5.151367 5.959594 19 H 4.332806 3.096474 1.106262 3.264875 5.257043 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840051 2.653576 0.000000 14 H 5.889350 5.452051 4.534394 0.000000 15 S 5.779403 4.357958 2.448940 2.448940 0.000000 16 O 5.805146 4.602392 2.859491 2.859494 1.445261 17 O 7.108499 5.481475 3.221231 3.221229 1.443621 18 H 5.257044 3.264880 1.746606 4.176367 2.443921 19 H 5.959597 5.151372 4.176368 1.746606 2.443920 16 17 18 19 16 O 0.000000 17 O 2.487916 0.000000 18 H 3.577690 2.825439 0.000000 19 H 3.577692 2.825435 3.173835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698663 0.7180849 0.6410367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3501335547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932802022344E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212570 -0.000003125 0.001093172 2 6 0.000212563 0.000003164 0.001093195 3 6 0.000492153 0.000042348 -0.000141419 4 6 0.000844782 -0.000011698 -0.001584483 5 6 0.000844799 0.000011648 -0.001584545 6 6 0.000492173 -0.000042351 -0.000141519 7 6 0.000231959 0.000153019 0.001575492 8 6 0.000231952 -0.000152955 0.001575464 9 1 0.000040832 0.000003575 -0.000012838 10 1 0.000082841 0.000004390 -0.000235428 11 1 0.000082842 -0.000004399 -0.000235439 12 1 0.000040835 -0.000003575 -0.000012853 13 1 0.000028322 -0.000039045 0.000203141 14 1 0.000028321 0.000039051 0.000203134 15 16 -0.001169833 -0.000000003 0.000218243 16 8 -0.003499107 -0.000000068 0.000224892 17 8 0.000716765 0.000000014 -0.002560252 18 1 0.000042614 0.000100982 0.000161022 19 1 0.000042615 -0.000100973 0.000161022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499107 RMS 0.000790810 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004214288 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.49905 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699288 0.712326 -0.368703 2 6 0 0.699280 -0.712349 -0.368677 3 6 0 1.872893 -1.413010 -0.116817 4 6 0 3.046946 -0.697339 0.168012 5 6 0 3.046953 0.697309 0.167990 6 6 0 1.872908 1.412983 -0.116866 7 6 0 -0.660479 1.318663 -0.495360 8 6 0 -0.660494 -1.318675 -0.495306 9 1 0 1.879683 -2.501143 -0.112458 10 1 0 3.961703 -1.241502 0.400691 11 1 0 3.961716 1.241471 0.400651 12 1 0 1.879710 2.501116 -0.112544 13 1 0 -0.759399 2.264889 0.068109 14 1 0 -0.759424 -2.264877 0.068203 15 16 0 -1.686029 0.000013 0.139651 16 8 0 -1.613002 0.000044 1.583039 17 8 0 -2.983537 0.000006 -0.493541 18 1 0 -0.904894 1.594989 -1.538439 19 1 0 -0.904914 -1.595043 -1.538373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389865 0.000000 4 C 2.790469 2.408277 1.404178 0.000000 5 C 2.408277 2.790469 2.431662 1.394648 0.000000 6 C 1.389865 2.440870 2.825993 2.431662 1.404178 7 C 1.494206 2.447448 3.744770 4.271923 3.817220 8 C 2.447448 1.494206 2.563241 3.817220 4.271922 9 H 3.432984 2.158422 1.088163 2.166766 3.416324 10 H 3.879789 3.393425 2.158786 1.089510 2.156364 11 H 3.393425 3.879789 3.417195 2.156364 1.089510 12 H 2.158422 3.432984 3.914134 3.416324 2.166766 13 H 2.174632 3.344021 4.526599 4.824214 4.117718 14 H 3.344019 2.174632 2.772905 4.117717 4.824211 15 S 2.540778 2.540779 3.837751 4.784157 4.784156 16 O 3.108589 3.108592 4.127674 4.919732 4.919729 17 O 3.753157 3.753156 5.071829 6.106609 6.106609 18 H 2.172734 3.043933 4.334185 4.876862 4.397138 19 H 3.043935 2.172735 3.125726 4.397138 4.876864 6 7 8 9 10 6 C 0.000000 7 C 2.563241 0.000000 8 C 3.744769 2.637338 0.000000 9 H 3.914134 4.603255 2.827951 0.000000 10 H 3.417195 5.359283 4.708872 2.486931 0.000000 11 H 2.158786 4.708872 5.359282 4.313386 2.482973 12 H 1.088163 2.827951 4.603254 5.002259 4.313386 13 H 2.772905 1.105725 3.628932 5.450910 5.890178 14 H 4.526596 3.628932 1.105725 2.655814 4.842198 15 S 3.837749 1.787129 1.787129 4.362757 5.788470 16 O 4.127668 2.639280 2.639281 4.618387 5.832386 17 O 5.071829 2.671228 2.671226 5.481960 7.111776 18 H 3.125728 1.106395 3.104399 5.154182 5.957320 19 H 4.334189 3.104401 1.106395 3.257028 5.250611 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842199 2.655812 0.000000 14 H 5.890174 5.450907 4.529766 0.000000 15 S 5.788468 4.362753 2.448148 2.448148 0.000000 16 O 5.832380 4.618376 2.855377 2.855379 1.445234 17 O 7.111775 5.481960 3.223653 3.223651 1.443766 18 H 5.250612 3.257033 1.746691 4.183423 2.443381 19 H 5.957324 5.154186 4.183423 1.746691 2.443380 16 17 18 19 16 O 0.000000 17 O 2.488082 0.000000 18 H 3.576156 2.820734 0.000000 19 H 3.576157 2.820731 3.190032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727761 0.7162961 0.6392889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2509565275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936795855569E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207165 -0.000002917 0.001052676 2 6 0.000207156 0.000002956 0.001052695 3 6 0.000469714 0.000041492 -0.000143466 4 6 0.000796708 -0.000011823 -0.001533960 5 6 0.000796726 0.000011771 -0.001534021 6 6 0.000469732 -0.000041496 -0.000143558 7 6 0.000224887 0.000149059 0.001540259 8 6 0.000224881 -0.000148995 0.001540233 9 1 0.000038951 0.000003504 -0.000013158 10 1 0.000077227 0.000004327 -0.000227374 11 1 0.000077229 -0.000004336 -0.000227384 12 1 0.000038954 -0.000003505 -0.000013172 13 1 0.000027927 -0.000039685 0.000198694 14 1 0.000027925 0.000039690 0.000198687 15 16 -0.001111245 -0.000000001 0.000218001 16 8 -0.003395333 -0.000000059 0.000191817 17 8 0.000740100 0.000000005 -0.002475073 18 1 0.000040647 0.000098874 0.000159053 19 1 0.000040648 -0.000098865 0.000159052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395333 RMS 0.000766073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004370554 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74333 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700545 0.712240 -0.361698 2 6 0 0.700537 -0.712263 -0.361671 3 6 0 1.875966 -1.412868 -0.117813 4 6 0 3.052281 -0.697346 0.157767 5 6 0 3.052288 0.697316 0.157744 6 6 0 1.875982 1.412842 -0.117862 7 6 0 -0.658920 1.319633 -0.484999 8 6 0 -0.658935 -1.319645 -0.484945 9 1 0 1.882745 -2.501012 -0.113538 10 1 0 3.968901 -1.241545 0.382890 11 1 0 3.968914 1.241513 0.382850 12 1 0 1.882772 2.500985 -0.113624 13 1 0 -0.757185 2.262479 0.084477 14 1 0 -0.757210 -2.262466 0.084570 15 16 0 -1.688710 0.000013 0.140162 16 8 0 -1.630045 0.000043 1.584182 17 8 0 -2.979932 0.000006 -0.506068 18 1 0 -0.901855 1.603189 -1.526623 19 1 0 -0.901875 -1.603241 -1.526556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790598 2.408472 1.404148 0.000000 5 C 2.408472 2.790598 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825710 2.431572 1.404148 7 C 1.494079 2.447843 3.745269 4.272513 3.817520 8 C 2.447843 1.494079 2.563046 3.817520 4.272512 9 H 3.432808 2.158427 1.088173 2.166709 3.416244 10 H 3.879928 3.393629 2.158803 1.089507 2.156398 11 H 3.393629 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432808 3.913861 3.416244 2.166709 13 H 2.174233 3.342618 4.525770 4.824725 4.119125 14 H 3.342616 2.174233 2.774237 4.119124 4.824722 15 S 2.543161 2.543162 3.843137 4.792036 4.792035 16 O 3.118545 3.118547 4.145507 4.944208 4.944205 17 O 3.751537 3.751537 5.072150 6.108565 6.108565 18 H 2.172216 3.047308 4.335624 4.874917 4.392373 19 H 3.047311 2.172216 3.120449 4.392373 4.874919 6 7 8 9 10 6 C 0.000000 7 C 2.563046 0.000000 8 C 3.745268 2.639278 0.000000 9 H 3.913861 4.603843 2.827315 0.000000 10 H 3.417138 5.359999 4.709152 2.486915 0.000000 11 H 2.158803 4.709152 5.359998 4.313350 2.483057 12 H 1.088173 2.827315 4.603842 5.001996 4.313350 13 H 2.774237 1.105856 3.628431 5.449705 5.890936 14 H 4.525767 3.628430 1.105856 2.658103 4.844317 15 S 3.843135 1.786810 1.786810 4.367468 5.797322 16 O 4.145501 2.639301 2.639303 4.634353 5.859424 17 O 5.072150 2.670011 2.670009 5.482226 7.114631 18 H 3.120451 1.106527 3.112404 5.157060 5.955083 19 H 4.335627 3.112405 1.106527 3.249111 5.244166 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844318 2.658101 0.000000 14 H 5.890933 5.449702 4.524946 0.000000 15 S 5.797321 4.367465 2.447365 2.447365 0.000000 16 O 5.859419 4.634343 2.851249 2.851250 1.445211 17 O 7.114631 5.482226 3.226164 3.226163 1.443908 18 H 5.244166 3.249115 1.746778 4.190484 2.442844 19 H 5.955086 5.157064 4.190485 1.746778 2.442844 16 17 18 19 16 O 0.000000 17 O 2.488241 0.000000 18 H 3.574555 2.816049 0.000000 19 H 3.574556 2.816047 3.206430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755815 0.7145478 0.6375826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1537842491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940666131779E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201610 -0.000002573 0.001013627 2 6 0.000201604 0.000002613 0.001013644 3 6 0.000447612 0.000040643 -0.000144652 4 6 0.000750643 -0.000011838 -0.001484538 5 6 0.000750659 0.000011785 -0.001484592 6 6 0.000447630 -0.000040647 -0.000144736 7 6 0.000217775 0.000145045 0.001504735 8 6 0.000217769 -0.000144981 0.001504708 9 1 0.000037100 0.000003435 -0.000013357 10 1 0.000071864 0.000004271 -0.000219559 11 1 0.000071866 -0.000004279 -0.000219569 12 1 0.000037102 -0.000003436 -0.000013369 13 1 0.000027484 -0.000040299 0.000194157 14 1 0.000027483 0.000040304 0.000194150 15 16 -0.001054890 -0.000000001 0.000216561 16 8 -0.003291619 -0.000000050 0.000159459 17 8 0.000760734 -0.000000001 -0.002390701 18 1 0.000038786 0.000096703 0.000157017 19 1 0.000038787 -0.000096694 0.000157016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291619 RMS 0.000741710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004539185 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.98761 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701804 0.712154 -0.354733 2 6 0 0.701796 -0.712176 -0.354707 3 6 0 1.878988 -1.412728 -0.118845 4 6 0 3.057472 -0.697354 0.147532 5 6 0 3.057479 0.697324 0.147508 6 6 0 1.879003 1.412701 -0.118895 7 6 0 -0.657360 1.320605 -0.474553 8 6 0 -0.657375 -1.320617 -0.474499 9 1 0 1.885754 -2.500881 -0.114665 10 1 0 3.975881 -1.241586 0.365143 11 1 0 3.975894 1.241554 0.365102 12 1 0 1.885781 2.500854 -0.114752 13 1 0 -0.754941 2.259971 0.101016 14 1 0 -0.754965 -2.259958 0.101109 15 16 0 -1.691330 0.000013 0.140685 16 8 0 -1.647098 0.000043 1.585200 17 8 0 -2.976111 0.000006 -0.518565 18 1 0 -0.898874 1.611486 -1.514625 19 1 0 -0.898894 -1.611538 -1.514559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440600 1.390030 0.000000 4 C 2.790727 2.408666 1.404116 0.000000 5 C 2.408666 2.790726 2.431482 1.394679 0.000000 6 C 1.390030 2.440600 2.825429 2.431482 1.404116 7 C 1.493953 2.448238 3.745757 4.273070 3.817783 8 C 2.448238 1.493953 2.562832 3.817783 4.273069 9 H 3.432632 2.158435 1.088182 2.166651 3.416166 10 H 3.880065 3.393832 2.158818 1.089504 2.156433 11 H 3.393832 3.880065 3.417080 2.156433 1.089504 12 H 2.158435 3.432632 3.913590 3.416166 2.166651 13 H 2.173833 3.341171 4.524890 4.825187 4.120506 14 H 3.341170 2.173833 2.775588 4.120505 4.825184 15 S 2.545521 2.545522 3.848423 4.799738 4.799738 16 O 3.128543 3.128546 4.163289 4.968524 4.968521 17 O 3.749807 3.749807 5.072236 6.110165 6.110165 18 H 2.171708 3.050731 4.337117 4.873005 4.387608 19 H 3.050734 2.171708 3.115151 4.387608 4.873007 6 7 8 9 10 6 C 0.000000 7 C 2.562832 0.000000 8 C 3.745757 2.641222 0.000000 9 H 3.913590 4.604422 2.826660 0.000000 10 H 3.417080 5.360675 4.709385 2.486900 0.000000 11 H 2.158818 4.709385 5.360675 4.313314 2.483140 12 H 1.088182 2.826660 4.604422 5.001735 4.313314 13 H 2.775588 1.105988 3.627857 5.448440 5.891633 14 H 4.524888 3.627857 1.105988 2.660451 4.846412 15 S 3.848422 1.786499 1.786499 4.372094 5.805966 16 O 4.163283 2.639327 2.639328 4.650291 5.886262 17 O 5.072236 2.668806 2.668805 5.482271 7.117070 18 H 3.115153 1.106658 3.120483 5.160000 5.952881 19 H 4.337120 3.120484 1.106658 3.241126 5.237707 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846412 2.660449 0.000000 14 H 5.891630 5.448437 4.519929 0.000000 15 S 5.805964 4.372091 2.446592 2.446592 0.000000 16 O 5.886258 4.650282 2.847108 2.847109 1.445192 17 O 7.117070 5.482271 3.228765 3.228764 1.444047 18 H 5.237708 3.241129 1.746867 4.197545 2.442312 19 H 5.952883 5.160004 4.197546 1.746867 2.442311 16 17 18 19 16 O 0.000000 17 O 2.488393 0.000000 18 H 3.572884 2.811391 0.000000 19 H 3.572885 2.811389 3.223024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782863 0.7128398 0.6359173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0586406188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944414782917E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195897 -0.000002228 0.000975854 2 6 0.000195891 0.000002267 0.000975867 3 6 0.000426040 0.000039802 -0.000145102 4 6 0.000706435 -0.000011869 -0.001436145 5 6 0.000706450 0.000011816 -0.001436194 6 6 0.000426057 -0.000039807 -0.000145179 7 6 0.000210656 0.000140968 0.001468964 8 6 0.000210651 -0.000140905 0.001468939 9 1 0.000035283 0.000003368 -0.000013457 10 1 0.000066739 0.000004219 -0.000211955 11 1 0.000066740 -0.000004228 -0.000211964 12 1 0.000035285 -0.000003368 -0.000013469 13 1 0.000027003 -0.000040883 0.000189532 14 1 0.000027002 0.000040889 0.000189525 15 16 -0.001000682 0.000000001 0.000214186 16 8 -0.003188294 -0.000000043 0.000128000 17 8 0.000778809 -0.000000008 -0.002307231 18 1 0.000037019 0.000094462 0.000154915 19 1 0.000037019 -0.000094452 0.000154914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188294 RMS 0.000717733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004720620 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23190 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703064 0.712067 -0.347808 2 6 0 0.703056 -0.712089 -0.347781 3 6 0 1.881955 -1.412588 -0.119912 4 6 0 3.062520 -0.697364 0.137306 5 6 0 3.062528 0.697333 0.137282 6 6 0 1.881970 1.412561 -0.119962 7 6 0 -0.655799 1.321579 -0.464022 8 6 0 -0.655814 -1.321590 -0.463968 9 1 0 1.888707 -2.500751 -0.115834 10 1 0 3.982646 -1.241627 0.347445 11 1 0 3.982659 1.241594 0.347404 12 1 0 1.888734 2.500724 -0.115922 13 1 0 -0.752668 2.257362 0.117722 14 1 0 -0.752693 -2.257348 0.117815 15 16 0 -1.693891 0.000013 0.141218 16 8 0 -1.664156 0.000043 1.586087 17 8 0 -2.972075 0.000006 -0.531026 18 1 0 -0.895949 1.619879 -1.502447 19 1 0 -0.895969 -1.619930 -1.502380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440467 1.390117 0.000000 4 C 2.790854 2.408858 1.404080 0.000000 5 C 2.408858 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440467 2.825149 2.431392 1.404080 7 C 1.493828 2.448634 3.746235 4.273596 3.818011 8 C 2.448634 1.493827 2.562602 3.818010 4.273596 9 H 3.432457 2.158443 1.088191 2.166592 3.416089 10 H 3.880201 3.394033 2.158832 1.089501 2.156468 11 H 3.394033 3.880200 3.417020 2.156468 1.089501 12 H 2.158443 3.432457 3.913320 3.416089 2.166592 13 H 2.173433 3.339680 4.523963 4.825603 4.121867 14 H 3.339679 2.173432 2.776959 4.121866 4.825601 15 S 2.547854 2.547855 3.853609 4.807265 4.807264 16 O 3.138576 3.138578 4.181012 4.992676 4.992674 17 O 3.747966 3.747966 5.072085 6.111410 6.111410 18 H 2.171211 3.054201 4.338664 4.871127 4.382846 19 H 3.054203 2.171211 3.109834 4.382846 4.871129 6 7 8 9 10 6 C 0.000000 7 C 2.562602 0.000000 8 C 3.746235 2.643169 0.000000 9 H 3.913320 4.604992 2.825988 0.000000 10 H 3.417020 5.361313 4.709576 2.486886 0.000000 11 H 2.158832 4.709576 5.361313 4.313279 2.483222 12 H 1.088191 2.825988 4.604992 5.001475 4.313279 13 H 2.776959 1.106119 3.627208 5.447113 5.892274 14 H 4.523960 3.627208 1.106119 2.662861 4.848490 15 S 3.853608 1.786193 1.786194 4.376631 5.814402 16 O 4.181007 2.639354 2.639355 4.666191 5.912897 17 O 5.072085 2.667617 2.667616 5.482095 7.119095 18 H 3.109836 1.106788 3.128633 5.163002 5.950715 19 H 4.338667 3.128633 1.106788 3.233075 5.231238 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848490 2.662859 0.000000 14 H 5.892271 5.447111 4.514709 0.000000 15 S 5.814401 4.376629 2.445829 2.445829 0.000000 16 O 5.912893 4.666184 2.842955 2.842956 1.445176 17 O 7.119095 5.482095 3.231455 3.231454 1.444184 18 H 5.231239 3.233078 1.746958 4.204599 2.441784 19 H 5.950717 5.163006 4.204600 1.746958 2.441784 16 17 18 19 16 O 0.000000 17 O 2.488538 0.000000 18 H 3.571142 2.806768 0.000000 19 H 3.571142 2.806766 3.239809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808939 0.7111721 0.6342926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9655438561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948043743366E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190101 -0.000001830 0.000939243 2 6 0.000190096 0.000001869 0.000939256 3 6 0.000404956 0.000038968 -0.000144966 4 6 0.000664049 -0.000011850 -0.001388693 5 6 0.000664062 0.000011797 -0.001388739 6 6 0.000404970 -0.000038973 -0.000145034 7 6 0.000203554 0.000136830 0.001432981 8 6 0.000203549 -0.000136768 0.001432958 9 1 0.000033508 0.000003300 -0.000013480 10 1 0.000061843 0.000004172 -0.000204546 11 1 0.000061845 -0.000004181 -0.000204554 12 1 0.000033510 -0.000003301 -0.000013491 13 1 0.000026490 -0.000041435 0.000184827 14 1 0.000026489 0.000041440 0.000184820 15 16 -0.000948513 0.000000002 0.000211117 16 8 -0.003085602 -0.000000035 0.000097583 17 8 0.000794413 -0.000000014 -0.002224777 18 1 0.000035340 0.000092157 0.000152748 19 1 0.000035340 -0.000092148 0.000152748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085602 RMS 0.000694147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004913864 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.47618 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704325 0.711980 -0.340920 2 6 0 0.704317 -0.712002 -0.340893 3 6 0 1.884867 -1.412449 -0.121011 4 6 0 3.067428 -0.697375 0.127089 5 6 0 3.067435 0.697344 0.127064 6 6 0 1.884883 1.412422 -0.121061 7 6 0 -0.654239 1.322553 -0.453409 8 6 0 -0.654254 -1.322564 -0.453355 9 1 0 1.891603 -2.500622 -0.117041 10 1 0 3.989199 -1.241668 0.329794 11 1 0 3.989212 1.241634 0.329752 12 1 0 1.891630 2.500595 -0.117131 13 1 0 -0.750369 2.254649 0.134592 14 1 0 -0.750394 -2.254634 0.134684 15 16 0 -1.696392 0.000013 0.141758 16 8 0 -1.681213 0.000043 1.586842 17 8 0 -2.967825 0.000005 -0.543450 18 1 0 -0.893078 1.628364 -1.490087 19 1 0 -0.893098 -1.628414 -1.490021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423982 0.000000 3 C 2.440336 1.390206 0.000000 4 C 2.790980 2.409048 1.404042 0.000000 5 C 2.409048 2.790980 2.431303 1.394718 0.000000 6 C 1.390206 2.440336 2.824871 2.431303 1.404042 7 C 1.493703 2.449030 3.746703 4.274095 3.818205 8 C 2.449030 1.493703 2.562356 3.818205 4.274094 9 H 3.432282 2.158453 1.088201 2.166533 3.416014 10 H 3.880334 3.394233 2.158843 1.089498 2.156505 11 H 3.394233 3.880334 3.416959 2.156505 1.089498 12 H 2.158453 3.432282 3.913052 3.416014 2.166533 13 H 2.173033 3.338145 4.522987 4.825978 4.123212 14 H 3.338144 2.173032 2.778355 4.123212 4.825976 15 S 2.550160 2.550161 3.858693 4.814618 4.814617 16 O 3.148636 3.148638 4.198669 5.016658 5.016656 17 O 3.746013 3.746013 5.071697 6.112302 6.112302 18 H 2.170723 3.057716 4.340264 4.869283 4.378086 19 H 3.057718 2.170723 3.104500 4.378086 4.869285 6 7 8 9 10 6 C 0.000000 7 C 2.562356 0.000000 8 C 3.746703 2.645117 0.000000 9 H 3.913052 4.605553 2.825299 0.000000 10 H 3.416959 5.361916 4.709726 2.486873 0.000000 11 H 2.158843 4.709726 5.361916 4.313243 2.483301 12 H 1.088201 2.825299 4.605553 5.001217 4.313243 13 H 2.778354 1.106250 3.626482 5.445726 5.892863 14 H 4.522984 3.626482 1.106250 2.665337 4.850557 15 S 3.858692 1.785895 1.785895 4.381080 5.822634 16 O 4.198665 2.639381 2.639382 4.682046 5.939325 17 O 5.071697 2.666444 2.666443 5.481697 7.120709 18 H 3.104501 1.106918 3.136849 5.166064 5.948586 19 H 4.340266 3.136850 1.106918 3.224962 5.224760 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850558 2.665335 0.000000 14 H 5.892860 5.445724 4.509283 0.000000 15 S 5.822633 4.381078 2.445076 2.445076 0.000000 16 O 5.939322 4.682039 2.838794 2.838795 1.445164 17 O 7.120709 5.481697 3.234235 3.234234 1.444317 18 H 5.224761 3.224965 1.747050 4.211640 2.441262 19 H 5.948588 5.166068 4.211641 1.747050 2.441262 16 17 18 19 16 O 0.000000 17 O 2.488678 0.000000 18 H 3.569325 2.802187 0.000000 19 H 3.569325 2.802185 3.256778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834070 0.7095446 0.6327081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8745056927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951554950761E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184224 -0.000001432 0.000903689 2 6 0.000184218 0.000001469 0.000903702 3 6 0.000384449 0.000038141 -0.000144328 4 6 0.000623387 -0.000011846 -0.001342149 5 6 0.000623398 0.000011793 -0.001342189 6 6 0.000384462 -0.000038147 -0.000144389 7 6 0.000196481 0.000132617 0.001396846 8 6 0.000196477 -0.000132557 0.001396825 9 1 0.000031776 0.000003234 -0.000013438 10 1 0.000057167 0.000004129 -0.000197311 11 1 0.000057167 -0.000004137 -0.000197317 12 1 0.000031778 -0.000003234 -0.000013447 13 1 0.000025952 -0.000041954 0.000180046 14 1 0.000025951 0.000041960 0.000180041 15 16 -0.000898332 0.000000003 0.000207474 16 8 -0.002983737 -0.000000029 0.000068285 17 8 0.000807704 -0.000000018 -0.002143392 18 1 0.000033739 0.000089790 0.000150525 19 1 0.000033739 -0.000089782 0.000150525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983737 RMS 0.000670959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005121804 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72046 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705584 0.711893 -0.334067 2 6 0 0.705576 -0.711914 -0.334040 3 6 0 1.887722 -1.412312 -0.122140 4 6 0 3.072194 -0.697386 0.116880 5 6 0 3.072201 0.697355 0.116855 6 6 0 1.887738 1.412285 -0.122191 7 6 0 -0.652679 1.323527 -0.442714 8 6 0 -0.652695 -1.323537 -0.442661 9 1 0 1.894440 -2.500494 -0.118284 10 1 0 3.995541 -1.241707 0.312188 11 1 0 3.995554 1.241672 0.312145 12 1 0 1.894468 2.500467 -0.118374 13 1 0 -0.748044 2.251830 0.151622 14 1 0 -0.748070 -2.251815 0.151713 15 16 0 -1.698834 0.000013 0.142307 16 8 0 -1.698265 0.000043 1.587461 17 8 0 -2.963363 0.000005 -0.555833 18 1 0 -0.890259 1.636937 -1.477547 19 1 0 -0.890279 -1.636987 -1.477481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440207 1.390298 0.000000 4 C 2.791105 2.409237 1.404002 0.000000 5 C 2.409237 2.791104 2.431214 1.394741 0.000000 6 C 1.390298 2.440207 2.824596 2.431214 1.404002 7 C 1.493579 2.449426 3.747162 4.274566 3.818369 8 C 2.449426 1.493579 2.562096 3.818369 4.274566 9 H 3.432109 2.158464 1.088210 2.166472 3.415940 10 H 3.880466 3.394431 2.158853 1.089495 2.156541 11 H 3.394431 3.880466 3.416898 2.156541 1.089496 12 H 2.158464 3.432109 3.912786 3.415940 2.166472 13 H 2.172633 3.336564 4.521963 4.826314 4.124546 14 H 3.336563 2.172633 2.779777 4.124545 4.826312 15 S 2.552436 2.552436 3.863674 4.821796 4.821796 16 O 3.158716 3.158718 4.216253 5.040466 5.040464 17 O 3.743946 3.743946 5.071070 6.112842 6.112842 18 H 2.170246 3.061275 4.341916 4.867474 4.373332 19 H 3.061276 2.170247 3.099149 4.373332 4.867475 6 7 8 9 10 6 C 0.000000 7 C 2.562096 0.000000 8 C 3.747161 2.647064 0.000000 9 H 3.912786 4.606105 2.824596 0.000000 10 H 3.416898 5.362486 4.709839 2.486860 0.000000 11 H 2.158853 4.709840 5.362485 4.313207 2.483379 12 H 1.088210 2.824596 4.606105 5.000961 4.313207 13 H 2.779777 1.106380 3.625674 5.444278 5.893402 14 H 4.521961 3.625674 1.106380 2.667883 4.852619 15 S 3.863673 1.785603 1.785603 4.385438 5.830663 16 O 4.216249 2.639407 2.639408 4.697849 5.965542 17 O 5.071071 2.665288 2.665288 5.481076 7.121913 18 H 3.099150 1.107046 3.145129 5.169186 5.946494 19 H 4.341918 3.145129 1.107046 3.216788 5.218276 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852620 2.667881 0.000000 14 H 5.893400 5.444275 4.503645 0.000000 15 S 5.830662 4.385436 2.444334 2.444334 0.000000 16 O 5.965539 4.697843 2.834625 2.834626 1.445155 17 O 7.121913 5.481077 3.237104 3.237103 1.444448 18 H 5.218276 3.216791 1.747144 4.218661 2.440746 19 H 5.946496 5.169189 4.218662 1.747144 2.440746 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 3.567433 2.797653 0.000000 19 H 3.567433 2.797652 3.273925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858282 0.7079571 0.6311637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7855368302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954950346712E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178270 -0.000001077 0.000869120 2 6 0.000178267 0.000001113 0.000869130 3 6 0.000364573 0.000037324 -0.000143264 4 6 0.000584371 -0.000011885 -0.001296464 5 6 0.000584382 0.000011834 -0.001296503 6 6 0.000364584 -0.000037331 -0.000143318 7 6 0.000189466 0.000128362 0.001360596 8 6 0.000189462 -0.000128303 0.001360577 9 1 0.000030092 0.000003168 -0.000013344 10 1 0.000052702 0.000004088 -0.000190242 11 1 0.000052703 -0.000004096 -0.000190249 12 1 0.000030094 -0.000003169 -0.000013353 13 1 0.000025391 -0.000042437 0.000175202 14 1 0.000025390 0.000042442 0.000175196 15 16 -0.000850076 0.000000002 0.000203392 16 8 -0.002882845 -0.000000025 0.000040202 17 8 0.000818757 -0.000000020 -0.002063169 18 1 0.000032209 0.000087363 0.000148246 19 1 0.000032209 -0.000087354 0.000148245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882845 RMS 0.000648173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005343368 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96474 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706840 0.711806 -0.327248 2 6 0 0.706832 -0.711827 -0.327221 3 6 0 1.890520 -1.412175 -0.123297 4 6 0 3.076820 -0.697399 0.106679 5 6 0 3.076828 0.697367 0.106654 6 6 0 1.890536 1.412148 -0.123349 7 6 0 -0.651121 1.324499 -0.431939 8 6 0 -0.651136 -1.324508 -0.431886 9 1 0 1.897218 -2.500367 -0.119558 10 1 0 4.001675 -1.241745 0.294624 11 1 0 4.001689 1.241710 0.294581 12 1 0 1.897246 2.500340 -0.119649 13 1 0 -0.745697 2.248903 0.168807 14 1 0 -0.745722 -2.248887 0.168898 15 16 0 -1.701217 0.000013 0.142861 16 8 0 -1.715308 0.000043 1.587942 17 8 0 -2.958688 0.000005 -0.568171 18 1 0 -0.887492 1.645596 -1.464827 19 1 0 -0.887512 -1.645645 -1.464760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423633 0.000000 3 C 2.440080 1.390392 0.000000 4 C 2.791228 2.409423 1.403959 0.000000 5 C 2.409423 2.791228 2.431125 1.394765 0.000000 6 C 1.390392 2.440080 2.824323 2.431125 1.403959 7 C 1.493456 2.449821 3.747611 4.275011 3.818505 8 C 2.449821 1.493456 2.561822 3.818505 4.275011 9 H 3.431937 2.158476 1.088219 2.166411 3.415868 10 H 3.880596 3.394628 2.158861 1.089493 2.156579 11 H 3.394628 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431937 3.912523 3.415868 2.166411 13 H 2.172234 3.334937 4.520891 4.826612 4.125872 14 H 3.334936 2.172234 2.781230 4.125871 4.826611 15 S 2.554680 2.554681 3.868552 4.828802 4.828801 16 O 3.168811 3.168813 4.233757 5.064095 5.064093 17 O 3.741764 3.741764 5.070206 6.113031 6.113031 18 H 2.169780 3.064875 4.343619 4.865699 4.368584 19 H 3.064877 2.169780 3.093784 4.368584 4.865701 6 7 8 9 10 6 C 0.000000 7 C 2.561822 0.000000 8 C 3.747610 2.649007 0.000000 9 H 3.912523 4.606649 2.823881 0.000000 10 H 3.416835 5.363023 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363023 4.313172 2.483455 12 H 1.088219 2.823881 4.606649 5.000707 4.313172 13 H 2.781230 1.106510 3.624782 5.442768 5.893895 14 H 4.520890 3.624781 1.106510 2.670502 4.854681 15 S 3.868551 1.785318 1.785318 4.389704 5.838491 16 O 4.233754 2.639432 2.639432 4.713592 5.991545 17 O 5.070206 2.664152 2.664151 5.480232 7.122711 18 H 3.093785 1.107173 3.153466 5.172366 5.944440 19 H 4.343621 3.153467 1.107173 3.208558 5.211787 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854681 2.670501 0.000000 14 H 5.893893 5.442766 4.497790 0.000000 15 S 5.838490 4.389702 2.443604 2.443604 0.000000 16 O 5.991542 4.713587 2.830453 2.830454 1.445149 17 O 7.122711 5.480232 3.240063 3.240062 1.444576 18 H 5.211788 3.208560 1.747239 4.225654 2.440236 19 H 5.944442 5.172369 4.225655 1.747239 2.440236 16 17 18 19 16 O 0.000000 17 O 2.488939 0.000000 18 H 3.565463 2.793172 0.000000 19 H 3.565463 2.793171 3.291242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881598 0.7064094 0.6296588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6986444008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958231875811E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172351 -0.000000607 0.000835494 2 6 0.000172347 0.000000643 0.000835504 3 6 0.000345160 0.000036514 -0.000141875 4 6 0.000547041 -0.000011814 -0.001251595 5 6 0.000547051 0.000011764 -0.001251630 6 6 0.000345170 -0.000036520 -0.000141924 7 6 0.000182510 0.000124053 0.001324278 8 6 0.000182506 -0.000123996 0.001324260 9 1 0.000028457 0.000003103 -0.000013210 10 1 0.000048441 0.000004050 -0.000183332 11 1 0.000048442 -0.000004057 -0.000183338 12 1 0.000028458 -0.000003104 -0.000013218 13 1 0.000024813 -0.000042885 0.000170299 14 1 0.000024812 0.000042890 0.000170293 15 16 -0.000803681 0.000000004 0.000198959 16 8 -0.002783047 -0.000000021 0.000013364 17 8 0.000827677 -0.000000023 -0.001984161 18 1 0.000030746 0.000084884 0.000145916 19 1 0.000030746 -0.000084876 0.000145916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783047 RMS 0.000625792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005580094 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.20902 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708094 0.711719 -0.320464 2 6 0 0.708086 -0.711740 -0.320437 3 6 0 1.893260 -1.412040 -0.124482 4 6 0 3.081306 -0.697412 0.096487 5 6 0 3.081314 0.697380 0.096462 6 6 0 1.893276 1.412013 -0.124534 7 6 0 -0.649565 1.325468 -0.421086 8 6 0 -0.649580 -1.325477 -0.421033 9 1 0 1.899935 -2.500242 -0.120863 10 1 0 4.007604 -1.241783 0.277103 11 1 0 4.007617 1.241747 0.277059 12 1 0 1.899963 2.500214 -0.120954 13 1 0 -0.743327 2.245865 0.186143 14 1 0 -0.743352 -2.245848 0.186234 15 16 0 -1.703540 0.000013 0.143422 16 8 0 -1.732339 0.000042 1.588282 17 8 0 -2.953801 0.000005 -0.580463 18 1 0 -0.884775 1.654337 -1.451926 19 1 0 -0.884796 -1.654386 -1.451859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423459 0.000000 3 C 2.439955 1.390488 0.000000 4 C 2.791350 2.409607 1.403914 0.000000 5 C 2.409607 2.791350 2.431037 1.394791 0.000000 6 C 1.390488 2.439955 2.824053 2.431037 1.403914 7 C 1.493335 2.450216 3.748050 4.275433 3.818613 8 C 2.450216 1.493335 2.561537 3.818613 4.275432 9 H 3.431766 2.158489 1.088228 2.166350 3.415797 10 H 3.880724 3.394822 2.158867 1.089490 2.156617 11 H 3.394822 3.880724 3.416772 2.156617 1.089490 12 H 2.158489 3.431766 3.912262 3.415797 2.166350 13 H 2.171837 3.333264 4.519773 4.826877 4.127194 14 H 3.333263 2.171837 2.782715 4.127193 4.826875 15 S 2.556892 2.556892 3.873324 4.835635 4.835634 16 O 3.178916 3.178917 4.251177 5.087541 5.087540 17 O 3.739467 3.739467 5.069102 6.112870 6.112870 18 H 2.169324 3.068517 4.345372 4.863960 4.363845 19 H 3.068518 2.169325 3.088406 4.363845 4.863962 6 7 8 9 10 6 C 0.000000 7 C 2.561537 0.000000 8 C 3.748050 2.650944 0.000000 9 H 3.912262 4.607183 2.823155 0.000000 10 H 3.416772 5.363531 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363531 4.313136 2.483530 12 H 1.088228 2.823155 4.607183 5.000456 4.313136 13 H 2.782715 1.106639 3.623801 5.441196 5.894345 14 H 4.519772 3.623801 1.106639 2.673199 4.856747 15 S 3.873323 1.785039 1.785039 4.393877 5.846118 16 O 4.251174 2.639453 2.639454 4.729272 6.017330 17 O 5.069102 2.663035 2.663035 5.479163 7.123104 18 H 3.088407 1.107298 3.161858 5.175603 5.942426 19 H 4.345374 3.161859 1.107298 3.200273 5.205298 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 4.856747 2.673198 0.000000 14 H 5.894343 5.441194 4.491713 0.000000 15 S 5.846117 4.393876 2.442885 2.442885 0.000000 16 O 6.017328 4.729267 2.826280 2.826280 1.445147 17 O 7.123104 5.479163 3.243111 3.243111 1.444701 18 H 5.205298 3.200276 1.747336 4.232613 2.439733 19 H 5.942428 5.175605 4.232614 1.747336 2.439733 16 17 18 19 16 O 0.000000 17 O 2.489061 0.000000 18 H 3.563414 2.788751 0.000000 19 H 3.563414 2.788750 3.308723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904040 0.7049015 0.6281933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6138347878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961401484984E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166406 -0.000000164 0.000802752 2 6 0.000166403 0.000000198 0.000802761 3 6 0.000326370 0.000035713 -0.000140182 4 6 0.000511272 -0.000011767 -0.001207541 5 6 0.000511280 0.000011717 -0.001207571 6 6 0.000326378 -0.000035720 -0.000140226 7 6 0.000175626 0.000119712 0.001287930 8 6 0.000175623 -0.000119657 0.001287913 9 1 0.000026871 0.000003039 -0.000013040 10 1 0.000044378 0.000004012 -0.000176573 11 1 0.000044378 -0.000004020 -0.000176578 12 1 0.000026872 -0.000003040 -0.000013047 13 1 0.000024221 -0.000043295 0.000165345 14 1 0.000024221 0.000043300 0.000165340 15 16 -0.000759099 0.000000003 0.000194252 16 8 -0.002684439 -0.000000016 -0.000012184 17 8 0.000834547 -0.000000023 -0.001906427 18 1 0.000029346 0.000082356 0.000143538 19 1 0.000029346 -0.000082348 0.000143538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684439 RMS 0.000603817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005832842 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45330 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709343 0.711632 -0.313712 2 6 0 0.709335 -0.711653 -0.313685 3 6 0 1.895939 -1.411907 -0.125693 4 6 0 3.085654 -0.697426 0.086303 5 6 0 3.085661 0.697393 0.086278 6 6 0 1.895955 1.411880 -0.125745 7 6 0 -0.648011 1.326433 -0.410156 8 6 0 -0.648026 -1.326442 -0.410103 9 1 0 1.902590 -2.500117 -0.122195 10 1 0 4.013327 -1.241820 0.259624 11 1 0 4.013341 1.241783 0.259579 12 1 0 1.902619 2.500090 -0.122288 13 1 0 -0.740936 2.242714 0.203627 14 1 0 -0.740961 -2.242697 0.203717 15 16 0 -1.705805 0.000013 0.143987 16 8 0 -1.749352 0.000042 1.588480 17 8 0 -2.948704 0.000005 -0.592705 18 1 0 -0.882108 1.663157 -1.438844 19 1 0 -0.882128 -1.663204 -1.438778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409789 1.403868 0.000000 5 C 2.409789 2.791471 2.430950 1.394819 0.000000 6 C 1.390585 2.439832 2.823786 2.430950 1.403868 7 C 1.493215 2.450610 3.748481 4.275831 3.818697 8 C 2.450610 1.493215 2.561241 3.818697 4.275830 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395015 2.158873 1.089488 2.156655 11 H 3.395015 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912004 3.415727 2.166289 13 H 2.171442 3.331543 4.518608 4.827108 4.128515 14 H 3.331542 2.171441 2.784236 4.128514 4.827107 15 S 2.559068 2.559068 3.877990 4.842295 4.842295 16 O 3.189024 3.189025 4.268506 5.110800 5.110799 17 O 3.737052 3.737052 5.067757 6.112359 6.112359 18 H 2.168879 3.072197 4.347175 4.862258 4.359116 19 H 3.072198 2.168880 3.083018 4.359116 4.862260 6 7 8 9 10 6 C 0.000000 7 C 2.561241 0.000000 8 C 3.748480 2.652875 0.000000 9 H 3.912004 4.607708 2.822419 0.000000 10 H 3.416708 5.364010 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364010 4.313101 2.483603 12 H 1.088237 2.822419 4.607708 5.000208 4.313101 13 H 2.784235 1.106767 3.622729 5.439562 5.894754 14 H 4.518606 3.622729 1.106767 2.675976 4.858821 15 S 3.877989 1.784767 1.784767 4.397956 5.853545 16 O 4.268503 2.639471 2.639472 4.744881 6.042893 17 O 5.067757 2.661940 2.661939 5.477869 7.123094 18 H 3.083019 1.107423 3.170300 5.178896 5.940452 19 H 4.347176 3.170300 1.107423 3.191938 5.198809 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858821 2.675975 0.000000 14 H 5.894753 5.439561 4.485410 0.000000 15 S 5.853545 4.397955 2.442179 2.442179 0.000000 16 O 6.042891 4.744877 2.822108 2.822109 1.445149 17 O 7.123094 5.477869 3.246248 3.246248 1.444823 18 H 5.198810 3.191940 1.747434 4.239530 2.439237 19 H 5.940453 5.178898 4.239531 1.747434 2.439237 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 3.561285 2.784393 0.000000 19 H 3.561285 2.784392 3.326361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925627 0.7034331 0.6267670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5311132966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964461121863E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160474 0.000000288 0.000770864 2 6 0.000160471 -0.000000256 0.000770872 3 6 0.000308163 0.000034921 -0.000138234 4 6 0.000477040 -0.000011709 -0.001164282 5 6 0.000477047 0.000011661 -0.001164308 6 6 0.000308170 -0.000034928 -0.000138272 7 6 0.000168823 0.000115346 0.001251587 8 6 0.000168821 -0.000115293 0.001251573 9 1 0.000025336 0.000002976 -0.000012843 10 1 0.000040506 0.000003976 -0.000169958 11 1 0.000040507 -0.000003984 -0.000169962 12 1 0.000025337 -0.000002977 -0.000012848 13 1 0.000023617 -0.000043667 0.000160346 14 1 0.000023616 0.000043672 0.000160342 15 16 -0.000716281 0.000000004 0.000189326 16 8 -0.002587105 -0.000000013 -0.000036419 17 8 0.000839444 -0.000000025 -0.001830016 18 1 0.000028006 0.000079784 0.000141116 19 1 0.000028006 -0.000079776 0.000141116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587105 RMS 0.000582249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006102612 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.69759 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710587 0.711546 -0.306992 2 6 0 0.710579 -0.711567 -0.306965 3 6 0 1.898558 -1.411775 -0.126930 4 6 0 3.089862 -0.697440 0.076128 5 6 0 3.089870 0.697407 0.076102 6 6 0 1.898574 1.411748 -0.126982 7 6 0 -0.646460 1.327394 -0.399149 8 6 0 -0.646475 -1.327402 -0.399096 9 1 0 1.905182 -2.499995 -0.123554 10 1 0 4.018848 -1.241856 0.242185 11 1 0 4.018862 1.241818 0.242140 12 1 0 1.905211 2.499968 -0.123647 13 1 0 -0.738525 2.239447 0.221253 14 1 0 -0.738550 -2.239429 0.221343 15 16 0 -1.708011 0.000013 0.144557 16 8 0 -1.766346 0.000042 1.588532 17 8 0 -2.943396 0.000005 -0.604895 18 1 0 -0.879489 1.672051 -1.425582 19 1 0 -0.879510 -1.672098 -1.425515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423113 0.000000 3 C 2.439711 1.390683 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390683 2.439711 2.823523 2.430863 1.403820 7 C 1.493096 2.451002 3.748902 4.276207 3.818757 8 C 2.451002 1.493096 2.560935 3.818757 4.276206 9 H 3.431429 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395205 2.158876 1.089485 2.156693 11 H 3.395205 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431429 3.911750 3.415659 2.166227 13 H 2.171048 3.329774 4.517395 4.827309 4.129838 14 H 3.329774 2.171048 2.785794 4.129838 4.827308 15 S 2.561209 2.561209 3.882549 4.848784 4.848784 16 O 3.199132 3.199133 4.285739 5.133869 5.133868 17 O 3.734518 3.734518 5.066171 6.111499 6.111499 18 H 2.168445 3.075915 4.349026 4.860594 4.354400 19 H 3.075916 2.168446 3.077622 4.354400 4.860595 6 7 8 9 10 6 C 0.000000 7 C 2.560935 0.000000 8 C 3.748902 2.654795 0.000000 9 H 3.911750 4.608224 2.821676 0.000000 10 H 3.416644 5.364462 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364461 4.313066 2.483674 12 H 1.088245 2.821676 4.608224 4.999963 4.313066 13 H 2.785794 1.106895 3.621563 5.437866 5.895125 14 H 4.517394 3.621563 1.106895 2.678838 4.860908 15 S 3.882549 1.784501 1.784501 4.401941 5.860774 16 O 4.285737 2.639486 2.639486 4.760415 6.068231 17 O 5.066172 2.660866 2.660866 5.476349 7.122682 18 H 3.077622 1.107545 3.178787 5.182243 5.938519 19 H 4.349028 3.178787 1.107545 3.183556 5.192325 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860908 2.678837 0.000000 14 H 5.895124 5.437865 4.478876 0.000000 15 S 5.860774 4.401940 2.441485 2.441485 0.000000 16 O 6.068230 4.760411 2.817943 2.817943 1.445153 17 O 7.122682 5.476349 3.249473 3.249473 1.444941 18 H 5.192326 3.183557 1.747534 4.246398 2.438748 19 H 5.938520 5.182244 4.246399 1.747534 2.438748 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 3.559075 2.780104 0.000000 19 H 3.559075 2.780103 3.344148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946377 0.7020043 0.6253795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4504843817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967412733094E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154566 0.000000748 0.000739801 2 6 0.000154563 -0.000000717 0.000739807 3 6 0.000290546 0.000034141 -0.000136062 4 6 0.000444303 -0.000011642 -0.001121810 5 6 0.000444308 0.000011596 -0.001121831 6 6 0.000290552 -0.000034148 -0.000136095 7 6 0.000162108 0.000110967 0.001215283 8 6 0.000162106 -0.000110916 0.001215272 9 1 0.000023853 0.000002914 -0.000012621 10 1 0.000036821 0.000003941 -0.000163485 11 1 0.000036821 -0.000003949 -0.000163489 12 1 0.000023853 -0.000002914 -0.000012625 13 1 0.000023003 -0.000043999 0.000155310 14 1 0.000023003 0.000044003 0.000155306 15 16 -0.000675184 0.000000004 0.000184229 16 8 -0.002491113 -0.000000010 -0.000059327 17 8 0.000842444 -0.000000026 -0.001754966 18 1 0.000026724 0.000077172 0.000138652 19 1 0.000026724 -0.000077165 0.000138653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491113 RMS 0.000561090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006390599 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94187 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711825 0.711461 -0.300304 2 6 0 0.711817 -0.711481 -0.300277 3 6 0 1.901116 -1.411645 -0.128190 4 6 0 3.093932 -0.697456 0.065962 5 6 0 3.093940 0.697422 0.065936 6 6 0 1.901132 1.411618 -0.128243 7 6 0 -0.644912 1.328348 -0.388068 8 6 0 -0.644927 -1.328356 -0.388015 9 1 0 1.907711 -2.499874 -0.124939 10 1 0 4.024167 -1.241891 0.224789 11 1 0 4.024181 1.241852 0.224743 12 1 0 1.907739 2.499847 -0.125032 13 1 0 -0.736095 2.236062 0.239019 14 1 0 -0.736120 -2.236044 0.239108 15 16 0 -1.710157 0.000013 0.145130 16 8 0 -1.783316 0.000042 1.588439 17 8 0 -2.937878 0.000005 -0.617029 18 1 0 -0.876919 1.681016 -1.412139 19 1 0 -0.876939 -1.681062 -1.412073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439593 1.390783 0.000000 4 C 2.791707 2.410145 1.403771 0.000000 5 C 2.410145 2.791707 2.430777 1.394878 0.000000 6 C 1.390783 2.439593 2.823263 2.430777 1.403771 7 C 1.492980 2.451392 3.749314 4.276562 3.818796 8 C 2.451392 1.492980 2.560621 3.818796 4.276561 9 H 3.431263 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395393 2.158879 1.089483 2.156731 11 H 3.395393 3.881097 3.416580 2.156731 1.089483 12 H 2.158531 3.431263 3.911499 3.415593 2.166166 13 H 2.170657 3.327957 4.516137 4.827482 4.131167 14 H 3.327956 2.170657 2.787392 4.131166 4.827481 15 S 2.563312 2.563312 3.887001 4.855101 4.855100 16 O 3.209236 3.209237 4.302873 5.156742 5.156741 17 O 3.731865 3.731865 5.064344 6.110291 6.110292 18 H 2.168022 3.079669 4.350925 4.858968 4.349699 19 H 3.079669 2.168022 3.072218 4.349699 4.858968 6 7 8 9 10 6 C 0.000000 7 C 2.560621 0.000000 8 C 3.749314 2.656704 0.000000 9 H 3.911499 4.608731 2.820926 0.000000 10 H 3.416580 5.364888 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364887 4.313031 2.483743 12 H 1.088254 2.820926 4.608731 4.999721 4.313031 13 H 2.787392 1.107021 3.620298 5.436107 5.895460 14 H 4.516136 3.620298 1.107021 2.681787 4.863012 15 S 3.887000 1.784243 1.784243 4.405830 5.867806 16 O 4.302871 2.639496 2.639496 4.775869 6.093341 17 O 5.064344 2.659815 2.659814 5.474603 7.121870 18 H 3.072219 1.107666 3.187314 5.185643 5.936628 19 H 4.350927 3.187314 1.107666 3.175128 5.185848 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863012 2.681786 0.000000 14 H 5.895459 5.436106 4.472106 0.000000 15 S 5.867805 4.405829 2.440805 2.440805 0.000000 16 O 6.093339 4.775866 2.813786 2.813786 1.445161 17 O 7.121870 5.474603 3.252787 3.252786 1.445056 18 H 5.185849 3.175130 1.747636 4.253210 2.438267 19 H 5.936630 5.185644 4.253211 1.747636 2.438267 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 3.556782 2.775888 0.000000 19 H 3.556782 2.775887 3.362078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966310 0.7006148 0.6240307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3719518653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970258262337E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148695 0.000001213 0.000709541 2 6 0.000148693 -0.000001184 0.000709547 3 6 0.000273514 0.000033370 -0.000133695 4 6 0.000413023 -0.000011564 -0.001080118 5 6 0.000413028 0.000011519 -0.001080137 6 6 0.000273518 -0.000033377 -0.000133723 7 6 0.000155488 0.000106583 0.001179049 8 6 0.000155486 -0.000106534 0.001179039 9 1 0.000022421 0.000002852 -0.000012378 10 1 0.000033315 0.000003908 -0.000157151 11 1 0.000033315 -0.000003915 -0.000157154 12 1 0.000022421 -0.000002853 -0.000012383 13 1 0.000022381 -0.000044289 0.000150242 14 1 0.000022381 0.000044294 0.000150238 15 16 -0.000635767 0.000000004 0.000178998 16 8 -0.002396522 -0.000000008 -0.000080903 17 8 0.000843619 -0.000000026 -0.001681310 18 1 0.000025496 0.000074524 0.000136149 19 1 0.000025496 -0.000074518 0.000136149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396522 RMS 0.000540338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006698089 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.18615 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713056 0.711376 -0.293648 2 6 0 0.713048 -0.711395 -0.293621 3 6 0 1.903611 -1.411517 -0.129475 4 6 0 3.097864 -0.697471 0.055805 5 6 0 3.097871 0.697437 0.055780 6 6 0 1.903627 1.411490 -0.129528 7 6 0 -0.643368 1.329296 -0.376913 8 6 0 -0.643383 -1.329303 -0.376861 9 1 0 1.910175 -2.499755 -0.126347 10 1 0 4.029286 -1.241925 0.207433 11 1 0 4.029300 1.241886 0.207388 12 1 0 1.910203 2.499727 -0.126440 13 1 0 -0.733647 2.232557 0.256918 14 1 0 -0.733672 -2.232538 0.257007 15 16 0 -1.712245 0.000013 0.145707 16 8 0 -1.800259 0.000042 1.588197 17 8 0 -2.932151 0.000004 -0.629106 18 1 0 -0.874395 1.690049 -1.398516 19 1 0 -0.874416 -1.690094 -1.398449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422771 0.000000 3 C 2.439477 1.390883 0.000000 4 C 2.791823 2.410319 1.403720 0.000000 5 C 2.410319 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439477 2.823006 2.430692 1.403720 7 C 1.492864 2.451779 3.749717 4.276896 3.818814 8 C 2.451779 1.492864 2.560300 3.818814 4.276896 9 H 3.431099 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395578 2.158880 1.089480 2.156770 11 H 3.395578 3.881217 3.416515 2.156770 1.089480 12 H 2.158546 3.431099 3.911251 3.415528 2.166105 13 H 2.170269 3.326090 4.514831 4.827627 4.132503 14 H 3.326090 2.170268 2.789033 4.132503 4.827626 15 S 2.565376 2.565376 3.891343 4.861245 4.861245 16 O 3.219330 3.219331 4.319901 5.179417 5.179416 17 O 3.729091 3.729090 5.062274 6.108736 6.108736 18 H 2.167611 3.083456 4.352872 4.857380 4.345015 19 H 3.083457 2.167611 3.066811 4.345015 4.857381 6 7 8 9 10 6 C 0.000000 7 C 2.560300 0.000000 8 C 3.749717 2.658599 0.000000 9 H 3.911251 4.609229 2.820172 0.000000 10 H 3.416515 5.365289 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365289 4.312997 2.483810 12 H 1.088262 2.820172 4.609229 4.999482 4.312997 13 H 2.789033 1.107147 3.618933 5.434286 5.895761 14 H 4.514830 3.618932 1.107147 2.684826 4.865135 15 S 3.891343 1.783991 1.783991 4.409623 5.874639 16 O 4.319900 2.639502 2.639502 4.791238 6.118217 17 O 5.062274 2.658787 2.658787 5.472630 7.120659 18 H 3.066812 1.107785 3.195877 5.189094 5.934781 19 H 4.352873 3.195878 1.107785 3.166660 5.179382 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865136 2.684825 0.000000 14 H 5.895760 5.434285 4.465095 0.000000 15 S 5.874639 4.409622 2.440138 2.440138 0.000000 16 O 6.118216 4.791236 2.809642 2.809642 1.445172 17 O 7.120660 5.472631 3.256187 3.256187 1.445167 18 H 5.179382 3.166661 1.747738 4.259959 2.437794 19 H 5.934782 5.189096 4.259959 1.747738 2.437793 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 3.554405 2.771751 0.000000 19 H 3.554406 2.771750 3.380143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985443 0.6992645 0.6227203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2955194980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972999647913E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142884 0.000001701 0.000680066 2 6 0.000142882 -0.000001674 0.000680071 3 6 0.000257041 0.000032607 -0.000131156 4 6 0.000383177 -0.000011452 -0.001039202 5 6 0.000383182 0.000011409 -0.001039219 6 6 0.000257044 -0.000032614 -0.000131179 7 6 0.000148971 0.000102207 0.001142913 8 6 0.000148969 -0.000102161 0.001142906 9 1 0.000021038 0.000002792 -0.000012118 10 1 0.000029990 0.000003874 -0.000150953 11 1 0.000029990 -0.000003880 -0.000150955 12 1 0.000021038 -0.000002793 -0.000012121 13 1 0.000021752 -0.000044537 0.000145146 14 1 0.000021752 0.000044542 0.000145142 15 16 -0.000598029 0.000000005 0.000173652 16 8 -0.002303379 -0.000000006 -0.000101140 17 8 0.000843052 -0.000000027 -0.001609070 18 1 0.000024324 0.000071846 0.000133607 19 1 0.000024323 -0.000071839 0.000133608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303379 RMS 0.000519993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007026285 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43043 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714279 0.711291 -0.287023 2 6 0 0.714271 -0.711311 -0.286995 3 6 0 1.906042 -1.411391 -0.130782 4 6 0 3.101657 -0.697488 0.045659 5 6 0 3.101665 0.697453 0.045633 6 6 0 1.906058 1.411363 -0.130835 7 6 0 -0.641828 1.330235 -0.365687 8 6 0 -0.641843 -1.330242 -0.365634 9 1 0 1.912573 -2.499637 -0.127777 10 1 0 4.034205 -1.241958 0.190119 11 1 0 4.034219 1.241918 0.190073 12 1 0 1.912602 2.499610 -0.127872 13 1 0 -0.731182 2.228930 0.274948 14 1 0 -0.731207 -2.228910 0.275037 15 16 0 -1.714273 0.000013 0.146287 16 8 0 -1.817172 0.000042 1.587805 17 8 0 -2.926216 0.000004 -0.641123 18 1 0 -0.871919 1.699145 -1.384712 19 1 0 -0.871939 -1.699190 -1.384644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439363 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430609 1.394941 0.000000 6 C 1.390983 2.439363 2.822754 2.430609 1.403668 7 C 1.492751 2.452164 3.750111 4.277212 3.818814 8 C 2.452164 1.492751 2.559973 3.818813 4.277212 9 H 3.430937 2.158562 1.088270 2.166044 3.415465 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911007 3.415465 2.166044 13 H 2.169883 3.324173 4.513480 4.827747 4.133851 14 H 3.324173 2.169883 2.790719 4.133850 4.827747 15 S 2.567399 2.567400 3.895576 4.867219 4.867219 16 O 3.229411 3.229412 4.336820 5.201889 5.201888 17 O 3.726194 3.726194 5.059961 6.106834 6.106834 18 H 2.167210 3.087277 4.354864 4.855833 4.340350 19 H 3.087277 2.167210 3.061401 4.340350 4.855834 6 7 8 9 10 6 C 0.000000 7 C 2.559973 0.000000 8 C 3.750111 2.660478 0.000000 9 H 3.911007 4.609717 2.819415 0.000000 10 H 3.416450 5.365667 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365667 4.312963 2.483876 12 H 1.088270 2.819415 4.609717 4.999247 4.312963 13 H 2.790719 1.107271 3.617462 5.432400 5.896030 14 H 4.513479 3.617462 1.107271 2.687960 4.867283 15 S 3.895575 1.783746 1.783746 4.413318 5.881277 16 O 4.336819 2.639504 2.639504 4.806519 6.142858 17 O 5.059961 2.657783 2.657783 5.470431 7.119052 18 H 3.061402 1.107902 3.204472 5.192596 5.932978 19 H 4.354865 3.204472 1.107902 3.158154 5.172929 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867283 2.687959 0.000000 14 H 5.896029 5.432399 4.457840 0.000000 15 S 5.881276 4.413317 2.439486 2.439486 0.000000 16 O 6.142857 4.806516 2.805514 2.805514 1.445186 17 O 7.119052 5.470431 3.259673 3.259673 1.445275 18 H 5.172929 3.158155 1.747842 4.266636 2.437328 19 H 5.932979 5.192597 4.266636 1.747842 2.437328 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 3.551945 2.767696 0.000000 19 H 3.551945 2.767696 3.398335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003793 0.6979533 0.6214482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2211896105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975638820494E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137117 0.000002171 0.000651363 2 6 0.000137116 -0.000002145 0.000651367 3 6 0.000241182 0.000031861 -0.000128455 4 6 0.000354698 -0.000011359 -0.000999062 5 6 0.000354702 0.000011317 -0.000999077 6 6 0.000241185 -0.000031868 -0.000128474 7 6 0.000142555 0.000097844 0.001106898 8 6 0.000142553 -0.000097799 0.001106891 9 1 0.000019708 0.000002733 -0.000011843 10 1 0.000026828 0.000003841 -0.000144891 11 1 0.000026828 -0.000003847 -0.000144893 12 1 0.000019709 -0.000002733 -0.000011846 13 1 0.000021119 -0.000044741 0.000140032 14 1 0.000021119 0.000044746 0.000140028 15 16 -0.000561857 0.000000004 0.000168236 16 8 -0.002211734 -0.000000003 -0.000120050 17 8 0.000840770 -0.000000027 -0.001538284 18 1 0.000023200 0.000069140 0.000131030 19 1 0.000023200 -0.000069134 0.000131031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211734 RMS 0.000500051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007377438 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67471 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715493 0.711208 -0.280428 2 6 0 0.715485 -0.711227 -0.280400 3 6 0 1.908410 -1.411267 -0.132111 4 6 0 3.105313 -0.697504 0.035523 5 6 0 3.105321 0.697469 0.035497 6 6 0 1.908426 1.411239 -0.132164 7 6 0 -0.640292 1.331166 -0.354390 8 6 0 -0.640308 -1.331172 -0.354337 9 1 0 1.914905 -2.499522 -0.129230 10 1 0 4.038927 -1.241990 0.172847 11 1 0 4.038941 1.241949 0.172801 12 1 0 1.914934 2.499495 -0.129325 13 1 0 -0.728700 2.225178 0.293104 14 1 0 -0.728726 -2.225157 0.293192 15 16 0 -1.716243 0.000013 0.146869 16 8 0 -1.834051 0.000042 1.587262 17 8 0 -2.920073 0.000004 -0.653077 18 1 0 -0.869488 1.708301 -1.370727 19 1 0 -0.869508 -1.708345 -1.370659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422436 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792048 2.410659 1.403616 0.000000 5 C 2.410659 2.792048 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822506 2.430526 1.403616 7 C 1.492639 2.452545 3.750496 4.277510 3.818796 8 C 2.452545 1.492639 2.559640 3.818796 4.277510 9 H 3.430778 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395940 2.158879 1.089476 2.156846 11 H 3.395940 3.881450 3.416386 2.156846 1.089476 12 H 2.158578 3.430778 3.910768 3.415403 2.165983 13 H 2.169502 3.322206 4.512082 4.827844 4.135212 14 H 3.322206 2.169502 2.792451 4.135211 4.827843 15 S 2.569381 2.569382 3.899698 4.873021 4.873020 16 O 3.239475 3.239476 4.353625 5.224154 5.224154 17 O 3.723173 3.723173 5.057404 6.104585 6.104585 18 H 2.166821 3.091128 4.356901 4.854326 4.335707 19 H 3.091128 2.166821 3.055992 4.335707 4.854327 6 7 8 9 10 6 C 0.000000 7 C 2.559640 0.000000 8 C 3.750496 2.662338 0.000000 9 H 3.910768 4.610195 2.818657 0.000000 10 H 3.416386 5.366023 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366023 4.312929 2.483939 12 H 1.088279 2.818657 4.610195 4.999017 4.312929 13 H 2.792451 1.107394 3.615884 5.430452 5.896269 14 H 4.512081 3.615884 1.107394 2.691190 4.869457 15 S 3.899698 1.783507 1.783507 4.416916 5.887718 16 O 4.353624 2.639501 2.639501 4.821705 6.167259 17 O 5.057404 2.656803 2.656803 5.468003 7.117048 18 H 3.055992 1.108018 3.213093 5.196146 5.931221 19 H 4.356902 3.213094 1.108018 3.149614 5.166492 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869457 2.691189 0.000000 14 H 5.896268 5.430451 4.450335 0.000000 15 S 5.887718 4.416915 2.438849 2.438849 0.000000 16 O 6.167258 4.821704 2.801406 2.801406 1.445203 17 O 7.117048 5.468003 3.263245 3.263245 1.445379 18 H 5.166492 3.149615 1.747946 4.273235 2.436871 19 H 5.931221 5.196147 4.273235 1.747946 2.436871 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 3.549398 2.763729 0.000000 19 H 3.549399 2.763728 3.416646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021377 0.6966810 0.6202141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1489651389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978177700466E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131420 0.000002639 0.000623416 2 6 0.000131419 -0.000002615 0.000623419 3 6 0.000225904 0.000031129 -0.000125611 4 6 0.000327567 -0.000011261 -0.000959696 5 6 0.000327569 0.000011221 -0.000959707 6 6 0.000225907 -0.000031136 -0.000125628 7 6 0.000136250 0.000093507 0.001071029 8 6 0.000136248 -0.000093463 0.001071023 9 1 0.000018430 0.000002674 -0.000011556 10 1 0.000023830 0.000003809 -0.000138963 11 1 0.000023830 -0.000003815 -0.000138964 12 1 0.000018430 -0.000002675 -0.000011558 13 1 0.000020481 -0.000044900 0.000134901 14 1 0.000020481 0.000044905 0.000134898 15 16 -0.000527249 0.000000005 0.000162765 16 8 -0.002121622 -0.000000003 -0.000137637 17 8 0.000836853 -0.000000027 -0.001468966 18 1 0.000022127 0.000066409 0.000128417 19 1 0.000022126 -0.000066404 0.000128418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121622 RMS 0.000480512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007752879 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.91900 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716698 0.711126 -0.273863 2 6 0 0.716690 -0.711145 -0.273836 3 6 0 1.910712 -1.411145 -0.133462 4 6 0 3.108832 -0.697521 0.025398 5 6 0 3.108840 0.697486 0.025372 6 6 0 1.910728 1.411117 -0.133515 7 6 0 -0.638761 1.332086 -0.343023 8 6 0 -0.638777 -1.332092 -0.342971 9 1 0 1.917171 -2.499409 -0.130704 10 1 0 4.043452 -1.242021 0.155617 11 1 0 4.043467 1.241980 0.155570 12 1 0 1.917200 2.499381 -0.130799 13 1 0 -0.726203 2.221299 0.311380 14 1 0 -0.726229 -2.221278 0.311468 15 16 0 -1.718153 0.000013 0.147453 16 8 0 -1.850893 0.000042 1.586567 17 8 0 -2.913722 0.000004 -0.664966 18 1 0 -0.867103 1.717512 -1.356562 19 1 0 -0.867123 -1.717556 -1.356494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422271 0.000000 3 C 2.439142 1.391184 0.000000 4 C 2.792158 2.410823 1.403562 0.000000 5 C 2.410823 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439142 2.822262 2.430445 1.403562 7 C 1.492529 2.452922 3.750872 4.277791 3.818762 8 C 2.452922 1.492529 2.559304 3.818762 4.277790 9 H 3.430621 2.158594 1.088286 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416322 2.156885 1.089474 12 H 2.158594 3.430621 3.910533 3.415343 2.165923 13 H 2.169124 3.320188 4.510638 4.827918 4.136589 14 H 3.320187 2.169124 2.794233 4.136588 4.827918 15 S 2.571321 2.571321 3.903709 4.878651 4.878651 16 O 3.249518 3.249518 4.370312 5.246210 5.246209 17 O 3.720028 3.720028 5.054602 6.101991 6.101991 18 H 2.166443 3.095008 4.358982 4.852861 4.331087 19 H 3.095008 2.166443 3.050584 4.331087 4.852861 6 7 8 9 10 6 C 0.000000 7 C 2.559304 0.000000 8 C 3.750872 2.664177 0.000000 9 H 3.910533 4.610664 2.817899 0.000000 10 H 3.416322 5.366357 4.709562 2.486780 0.000000 11 H 2.158877 4.709562 5.366357 4.312896 2.484001 12 H 1.088286 2.817899 4.610664 4.998790 4.312896 13 H 2.794233 1.107516 3.614195 5.428439 5.896479 14 H 4.510638 3.614195 1.107516 2.694520 4.871662 15 S 3.903708 1.783276 1.783276 4.420414 5.893964 16 O 4.370311 2.639493 2.639493 4.836795 6.191417 17 O 5.054602 2.655849 2.655849 5.465348 7.114651 18 H 3.050585 1.108131 3.221736 5.199744 5.929509 19 H 4.358983 3.221736 1.108131 3.141043 5.160074 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871662 2.694519 0.000000 14 H 5.896478 5.428438 4.442577 0.000000 15 S 5.893964 4.420414 2.438226 2.438226 0.000000 16 O 6.191417 4.836793 2.797322 2.797322 1.445223 17 O 7.114651 5.465348 3.266901 3.266901 1.445479 18 H 5.160074 3.141044 1.748051 4.279747 2.436422 19 H 5.929510 5.199745 4.279748 1.748051 2.436422 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 3.546767 2.759853 0.000000 19 H 3.546767 2.759853 3.435068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038213 0.6954477 0.6190179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0788482946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980618195210E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125801 0.000003112 0.000596210 2 6 0.000125800 -0.000003088 0.000596213 3 6 0.000211201 0.000030411 -0.000122638 4 6 0.000301748 -0.000011153 -0.000921099 5 6 0.000301750 0.000011115 -0.000921110 6 6 0.000211202 -0.000030418 -0.000122652 7 6 0.000130056 0.000089201 0.001035326 8 6 0.000130055 -0.000089160 0.001035322 9 1 0.000017201 0.000002617 -0.000011257 10 1 0.000020992 0.000003778 -0.000133166 11 1 0.000020992 -0.000003784 -0.000133168 12 1 0.000017202 -0.000002618 -0.000011259 13 1 0.000019839 -0.000045013 0.000129761 14 1 0.000019840 0.000045017 0.000129758 15 16 -0.000494173 0.000000004 0.000157254 16 8 -0.002033072 -0.000000001 -0.000153911 17 8 0.000831364 -0.000000026 -0.001401128 18 1 0.000021101 0.000063659 0.000125771 19 1 0.000021100 -0.000063654 0.000125772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033072 RMS 0.000461371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008154561 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16328 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717893 0.711045 -0.267328 2 6 0 0.717884 -0.711064 -0.267301 3 6 0 1.912949 -1.411026 -0.134834 4 6 0 3.112213 -0.697538 0.015284 5 6 0 3.112221 0.697502 0.015258 6 6 0 1.912965 1.410998 -0.134887 7 6 0 -0.637236 1.332994 -0.331589 8 6 0 -0.637251 -1.333000 -0.331537 9 1 0 1.919369 -2.499298 -0.132197 10 1 0 4.047782 -1.242051 0.138429 11 1 0 4.047796 1.242010 0.138382 12 1 0 1.919398 2.499270 -0.132292 13 1 0 -0.723692 2.217292 0.329772 14 1 0 -0.723718 -2.217270 0.329859 15 16 0 -1.720004 0.000013 0.148039 16 8 0 -1.867695 0.000042 1.585718 17 8 0 -2.907165 0.000003 -0.676788 18 1 0 -0.864763 1.726775 -1.342216 19 1 0 -0.864783 -1.726818 -1.342148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792266 2.410985 1.403508 0.000000 5 C 2.410985 2.792266 2.430365 1.395041 0.000000 6 C 1.391285 2.439036 2.822023 2.430365 1.403508 7 C 1.492422 2.453295 3.751239 4.278054 3.818715 8 C 2.453295 1.492422 2.558965 3.818715 4.278054 9 H 3.430467 2.158611 1.088294 2.165864 3.415285 10 H 3.881673 3.396290 2.158874 1.089472 2.156922 11 H 3.396290 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430467 3.910302 3.415285 2.165864 13 H 2.168750 3.318118 4.509149 4.827972 4.137984 14 H 3.318117 2.168750 2.796065 4.137984 4.827971 15 S 2.573216 2.573216 3.907607 4.884110 4.884110 16 O 3.259535 3.259536 4.386876 5.268052 5.268051 17 O 3.716756 3.716756 5.051555 6.099052 6.099052 18 H 2.166077 3.098915 4.361106 4.851437 4.326493 19 H 3.098915 2.166077 3.045181 4.326493 4.851438 6 7 8 9 10 6 C 0.000000 7 C 2.558965 0.000000 8 C 3.751239 2.665993 0.000000 9 H 3.910302 4.611122 2.817143 0.000000 10 H 3.416258 5.366672 4.709424 2.486775 0.000000 11 H 2.158874 4.709424 5.366672 4.312864 2.484061 12 H 1.088294 2.817143 4.611122 4.998568 4.312864 13 H 2.796065 1.107636 3.612391 5.426362 5.896663 14 H 4.509148 3.612391 1.107636 2.697952 4.873901 15 S 3.907607 1.783051 1.783051 4.423814 5.900015 16 O 4.386875 2.639481 2.639481 4.851782 6.215329 17 O 5.051555 2.654921 2.654920 5.462464 7.111861 18 H 3.045182 1.108241 3.230395 5.203386 5.927844 19 H 4.361107 3.230396 1.108241 3.132445 5.153679 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873901 2.697952 0.000000 14 H 5.896663 5.426362 4.434562 0.000000 15 S 5.900015 4.423813 2.437620 2.437620 0.000000 16 O 6.215328 4.851781 2.793267 2.793267 1.445245 17 O 7.111861 5.462464 3.270639 3.270639 1.445575 18 H 5.153679 3.132446 1.748157 4.286167 2.435982 19 H 5.927845 5.203387 4.286167 1.748157 2.435981 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 3.544048 2.756073 0.000000 19 H 3.544048 2.756073 3.453593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054318 0.6942530 0.6178594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0108410313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982962196389E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120266 0.000003578 0.000569736 2 6 0.000120265 -0.000003556 0.000569738 3 6 0.000197073 0.000029708 -0.000119547 4 6 0.000277204 -0.000011044 -0.000883271 5 6 0.000277206 0.000011007 -0.000883280 6 6 0.000197074 -0.000029715 -0.000119558 7 6 0.000123979 0.000084937 0.000999810 8 6 0.000123977 -0.000084898 0.000999807 9 1 0.000016023 0.000002561 -0.000010948 10 1 0.000018307 0.000003747 -0.000127501 11 1 0.000018306 -0.000003752 -0.000127502 12 1 0.000016023 -0.000002562 -0.000010950 13 1 0.000019195 -0.000045077 0.000124615 14 1 0.000019196 0.000045081 0.000124613 15 16 -0.000462586 0.000000005 0.000151719 16 8 -0.001946112 -0.000000001 -0.000168886 17 8 0.000824360 -0.000000026 -0.001334782 18 1 0.000020122 0.000060893 0.000123093 19 1 0.000020122 -0.000060888 0.000123094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946112 RMS 0.000442626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008581788 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.40756 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719076 0.710965 -0.260823 2 6 0 0.719068 -0.710983 -0.260796 3 6 0 1.915119 -1.410909 -0.136225 4 6 0 3.115458 -0.697556 0.005182 5 6 0 3.115466 0.697519 0.005156 6 6 0 1.915135 1.410881 -0.136279 7 6 0 -0.635716 1.333890 -0.320089 8 6 0 -0.635731 -1.333895 -0.320037 9 1 0 1.921499 -2.499189 -0.133710 10 1 0 4.051918 -1.242081 0.121282 11 1 0 4.051932 1.242038 0.121236 12 1 0 1.921528 2.499161 -0.133805 13 1 0 -0.721168 2.213154 0.348275 14 1 0 -0.721194 -2.213132 0.348362 15 16 0 -1.721797 0.000013 0.148626 16 8 0 -1.884453 0.000042 1.584714 17 8 0 -2.900402 0.000003 -0.688539 18 1 0 -0.862467 1.736085 -1.327691 19 1 0 -0.862488 -1.736127 -1.327623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821790 2.430286 1.403454 7 C 1.492316 2.453662 3.751597 4.278303 3.818654 8 C 2.453662 1.492316 2.558623 3.818654 4.278303 9 H 3.430316 2.158627 1.088302 2.165805 3.415228 10 H 3.881781 3.396459 2.158871 1.089469 2.156960 11 H 3.396459 3.881781 3.416194 2.156960 1.089469 12 H 2.158627 3.430316 3.910076 3.415228 2.165805 13 H 2.168381 3.315995 4.507613 4.828006 4.139401 14 H 3.315995 2.168381 2.797951 4.139401 4.828006 15 S 2.575065 2.575065 3.911393 4.889398 4.889398 16 O 3.269524 3.269524 4.403313 5.289677 5.289676 17 O 3.713358 3.713358 5.048263 6.095769 6.095770 18 H 2.165723 3.102847 4.363272 4.850056 4.321927 19 H 3.102848 2.165723 3.039785 4.321927 4.850057 6 7 8 9 10 6 C 0.000000 7 C 2.558623 0.000000 8 C 3.751597 2.667784 0.000000 9 H 3.910076 4.611570 2.816391 0.000000 10 H 3.416194 5.366967 4.709272 2.486770 0.000000 11 H 2.158871 4.709272 5.366967 4.312832 2.484119 12 H 1.088302 2.816391 4.611570 4.998350 4.312832 13 H 2.797951 1.107754 3.610470 5.424221 5.896823 14 H 4.507613 3.610470 1.107754 2.701490 4.876176 15 S 3.911393 1.782833 1.782833 4.427113 5.905872 16 O 4.403312 2.639464 2.639464 4.866664 6.238991 17 O 5.048263 2.654018 2.654018 5.459352 7.108680 18 H 3.039785 1.108350 3.239066 5.207072 5.926228 19 H 4.363272 3.239067 1.108350 3.123824 5.147309 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876176 2.701490 0.000000 14 H 5.896822 5.424221 4.426286 0.000000 15 S 5.905872 4.427113 2.437029 2.437029 0.000000 16 O 6.238990 4.866662 2.789243 2.789243 1.445270 17 O 7.108680 5.459352 3.274459 3.274459 1.445668 18 H 5.147309 3.123824 1.748263 4.292485 2.435550 19 H 5.926228 5.207073 4.292485 1.748263 2.435550 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 3.541243 2.752394 0.000000 19 H 3.541243 2.752394 3.472212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069709 0.6930970 0.6167385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9449475001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985211577230E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114822 0.000004031 0.000543986 2 6 0.000114822 -0.000004010 0.000543987 3 6 0.000183508 0.000029022 -0.000116353 4 6 0.000253902 -0.000010924 -0.000846212 5 6 0.000253904 0.000010889 -0.000846220 6 6 0.000183510 -0.000029028 -0.000116362 7 6 0.000118042 0.000080768 0.000964497 8 6 0.000118041 -0.000080730 0.000964495 9 1 0.000014897 0.000002504 -0.000010629 10 1 0.000015771 0.000003717 -0.000121963 11 1 0.000015771 -0.000003722 -0.000121964 12 1 0.000014897 -0.000002504 -0.000010630 13 1 0.000018547 -0.000045092 0.000119482 14 1 0.000018548 0.000045095 0.000119480 15 16 -0.000432459 0.000000004 0.000146158 16 8 -0.001860777 0.000000000 -0.000182515 17 8 0.000815879 -0.000000025 -0.001269952 18 1 0.000019187 0.000058104 0.000120356 19 1 0.000019187 -0.000058099 0.000120357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860777 RMS 0.000424273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009033900 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.65184 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720247 0.710886 -0.254347 2 6 0 0.720239 -0.710904 -0.254319 3 6 0 1.917222 -1.410794 -0.137637 4 6 0 3.118566 -0.697573 -0.004908 5 6 0 3.118574 0.697537 -0.004934 6 6 0 1.917238 1.410767 -0.137691 7 6 0 -0.634202 1.334771 -0.308524 8 6 0 -0.634217 -1.334776 -0.308472 9 1 0 1.923561 -2.499082 -0.135241 10 1 0 4.055860 -1.242109 0.104178 11 1 0 4.055874 1.242066 0.104131 12 1 0 1.923590 2.499055 -0.135337 13 1 0 -0.718631 2.208884 0.366884 14 1 0 -0.718657 -2.208861 0.366971 15 16 0 -1.723530 0.000013 0.149215 16 8 0 -1.901165 0.000042 1.583555 17 8 0 -2.893434 0.000003 -0.700218 18 1 0 -0.860215 1.745437 -1.312987 19 1 0 -0.860235 -1.745478 -1.312919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421791 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411297 1.403399 0.000000 5 C 2.411297 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821561 2.430209 1.403399 7 C 1.492213 2.454025 3.751945 4.278536 3.818581 8 C 2.454025 1.492213 2.558281 3.818581 4.278536 9 H 3.430167 2.158644 1.088309 2.165747 3.415174 10 H 3.881886 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881886 3.416132 2.156997 1.089468 12 H 2.158644 3.430167 3.909855 3.415174 2.165747 13 H 2.168017 3.313821 4.506033 4.828023 4.140841 14 H 3.313820 2.168017 2.799892 4.140841 4.828023 15 S 2.576868 2.576868 3.915065 4.894515 4.894514 16 O 3.279479 3.279479 4.419619 5.311081 5.311081 17 O 3.709831 3.709831 5.044725 6.092143 6.092143 18 H 2.165381 3.106803 4.365478 4.848718 4.317390 19 H 3.106803 2.165381 3.034397 4.317390 4.848718 6 7 8 9 10 6 C 0.000000 7 C 2.558281 0.000000 8 C 3.751945 2.669547 0.000000 9 H 3.909855 4.612007 2.815643 0.000000 10 H 3.416132 5.367245 4.709107 2.486766 0.000000 11 H 2.158866 4.709107 5.367245 4.312801 2.484175 12 H 1.088309 2.815643 4.612007 4.998137 4.312801 13 H 2.799892 1.107871 3.608429 5.422016 5.896960 14 H 4.506033 3.608429 1.107871 2.705136 4.878492 15 S 3.915065 1.782622 1.782622 4.430312 5.911535 16 O 4.419619 2.639443 2.639443 4.881435 6.262399 17 O 5.044725 2.653142 2.653142 5.456012 7.105109 18 H 3.034398 1.108456 3.247743 5.210800 5.924659 19 H 4.365478 3.247743 1.108456 3.115183 5.140967 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878492 2.705135 0.000000 14 H 5.896960 5.422016 4.417745 0.000000 15 S 5.911535 4.430312 2.436455 2.436455 0.000000 16 O 6.262399 4.881434 2.785257 2.785257 1.445298 17 O 7.105110 5.456012 3.278358 3.278358 1.445756 18 H 5.140967 3.115183 1.748370 4.298694 2.435128 19 H 5.924659 5.210800 4.298694 1.748370 2.435128 16 17 18 19 16 O 0.000000 17 O 2.490023 0.000000 18 H 3.538352 2.748819 0.000000 19 H 3.538352 2.748818 3.490915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084402 0.6919794 0.6156550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8811640878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987368188755E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109485 0.000004503 0.000518933 2 6 0.000109484 -0.000004483 0.000518934 3 6 0.000170508 0.000028353 -0.000113056 4 6 0.000231809 -0.000010803 -0.000809907 5 6 0.000231811 0.000010769 -0.000809913 6 6 0.000170509 -0.000028359 -0.000113063 7 6 0.000112194 0.000076606 0.000929407 8 6 0.000112192 -0.000076570 0.000929405 9 1 0.000013818 0.000002451 -0.000010304 10 1 0.000013379 0.000003686 -0.000116554 11 1 0.000013379 -0.000003691 -0.000116555 12 1 0.000013818 -0.000002452 -0.000010305 13 1 0.000017901 -0.000045055 0.000114341 14 1 0.000017901 0.000045059 0.000114339 15 16 -0.000403744 0.000000004 0.000140623 16 8 -0.001777054 0.000000000 -0.000194942 17 8 0.000806018 -0.000000025 -0.001206610 18 1 0.000018296 0.000055318 0.000117613 19 1 0.000018296 -0.000055313 0.000117614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777054 RMS 0.000406305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009526943 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.89612 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721406 0.710809 -0.247898 2 6 0 0.721398 -0.710827 -0.247871 3 6 0 1.919256 -1.410683 -0.139067 4 6 0 3.121538 -0.697591 -0.014985 5 6 0 3.121546 0.697554 -0.015012 6 6 0 1.919273 1.410655 -0.139121 7 6 0 -0.632694 1.335638 -0.296896 8 6 0 -0.632709 -1.335642 -0.296844 9 1 0 1.925553 -2.498979 -0.136790 10 1 0 4.059610 -1.242137 0.087116 11 1 0 4.059625 1.242093 0.087069 12 1 0 1.925582 2.498951 -0.136885 13 1 0 -0.716084 2.204480 0.385593 14 1 0 -0.716109 -2.204457 0.385679 15 16 0 -1.725204 0.000013 0.149803 16 8 0 -1.917827 0.000042 1.582238 17 8 0 -2.886262 0.000003 -0.711823 18 1 0 -0.858005 1.754826 -1.298105 19 1 0 -0.858026 -1.754867 -1.298036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438732 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395145 0.000000 6 C 1.391582 2.438732 2.821337 2.430134 1.403345 7 C 1.492112 2.454381 3.752284 4.278755 3.818498 8 C 2.454381 1.492112 2.557939 3.818498 4.278755 9 H 3.430022 2.158660 1.088317 2.165690 3.415120 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416070 2.157034 1.089466 12 H 2.158660 3.430022 3.909639 3.415120 2.165690 13 H 2.167658 3.311593 4.504408 4.828024 4.142307 14 H 3.311593 2.167658 2.801890 4.142307 4.828024 15 S 2.578623 2.578623 3.918622 4.899460 4.899460 16 O 3.289398 3.289398 4.435791 5.332261 5.332261 17 O 3.706176 3.706176 5.040941 6.088175 6.088175 18 H 2.165051 3.110780 4.367722 4.847423 4.312885 19 H 3.110780 2.165051 3.029021 4.312885 4.847423 6 7 8 9 10 6 C 0.000000 7 C 2.557939 0.000000 8 C 3.752284 2.671281 0.000000 9 H 3.909639 4.612434 2.814902 0.000000 10 H 3.416070 5.367505 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367505 4.312771 2.484230 12 H 1.088317 2.814902 4.612434 4.997929 4.312771 13 H 2.801890 1.107985 3.606264 5.419747 5.897076 14 H 4.504407 3.606264 1.107985 2.708892 4.880850 15 S 3.918622 1.782418 1.782418 4.433410 5.917004 16 O 4.435790 2.639418 2.639418 4.896093 6.285551 17 O 5.040941 2.652292 2.652292 5.452443 7.101152 18 H 3.029021 1.108559 3.256421 5.214566 5.923138 19 H 4.367723 3.256421 1.108559 3.106526 5.134655 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880850 2.708891 0.000000 14 H 5.897076 5.419746 4.408937 0.000000 15 S 5.917004 4.433409 2.435898 2.435898 0.000000 16 O 6.285551 4.896092 2.781312 2.781312 1.445328 17 O 7.101152 5.452443 3.282334 3.282334 1.445841 18 H 5.134655 3.106527 1.748476 4.304786 2.434716 19 H 5.923139 5.214567 4.304787 1.748476 2.434716 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 3.535373 2.745352 0.000000 19 H 3.535373 2.745352 3.509693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098414 0.6909002 0.6146087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8194944020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989433849765E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104252 0.000004960 0.000494568 2 6 0.000104251 -0.000004941 0.000494569 3 6 0.000158060 0.000027701 -0.000109669 4 6 0.000210888 -0.000010678 -0.000774355 5 6 0.000210889 0.000010646 -0.000774361 6 6 0.000158060 -0.000027707 -0.000109675 7 6 0.000106475 0.000072516 0.000894551 8 6 0.000106475 -0.000072482 0.000894550 9 1 0.000012787 0.000002399 -0.000009972 10 1 0.000011126 0.000003657 -0.000111271 11 1 0.000011126 -0.000003662 -0.000111272 12 1 0.000012787 -0.000002400 -0.000009973 13 1 0.000017253 -0.000044968 0.000109208 14 1 0.000017253 0.000044972 0.000109206 15 16 -0.000376404 0.000000004 0.000135105 16 8 -0.001694973 0.000000001 -0.000206121 17 8 0.000794800 -0.000000024 -0.001144773 18 1 0.000017448 0.000052525 0.000114841 19 1 0.000017448 -0.000052520 0.000114842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694973 RMS 0.000388717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010056895 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.14041 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722551 0.710733 -0.241478 2 6 0 0.722543 -0.710751 -0.241450 3 6 0 1.921222 -1.410574 -0.140515 4 6 0 3.124373 -0.697608 -0.025050 5 6 0 3.124381 0.697571 -0.025077 6 6 0 1.921239 1.410546 -0.140569 7 6 0 -0.631193 1.336489 -0.285206 8 6 0 -0.631208 -1.336493 -0.285154 9 1 0 1.927475 -2.498877 -0.138355 10 1 0 4.063170 -1.242163 0.070096 11 1 0 4.063184 1.242119 0.070049 12 1 0 1.927504 2.498849 -0.138451 13 1 0 -0.713525 2.199942 0.404397 14 1 0 -0.713551 -2.199917 0.404483 15 16 0 -1.726819 0.000013 0.150393 16 8 0 -1.934436 0.000042 1.580763 17 8 0 -2.878887 0.000003 -0.723351 18 1 0 -0.855838 1.764249 -1.283045 19 1 0 -0.855859 -1.764289 -1.282976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391679 2.438637 2.821120 2.430060 1.403290 7 C 1.492014 2.454731 3.752614 4.278961 3.818405 8 C 2.454731 1.492014 2.557599 3.818405 4.278961 9 H 3.429880 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396946 2.158855 1.089464 2.157070 11 H 3.396946 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429880 3.909429 3.415069 2.165634 13 H 2.167305 3.309312 4.502738 4.828011 4.143802 14 H 3.309311 2.167305 2.803947 4.143802 4.828010 15 S 2.580330 2.580330 3.922064 4.904235 4.904235 16 O 3.299277 3.299277 4.451824 5.353214 5.353214 17 O 3.702391 3.702390 5.036911 6.083865 6.083865 18 H 2.164733 3.114776 4.370004 4.846171 4.308414 19 H 3.114776 2.164733 3.023658 4.308414 4.846171 6 7 8 9 10 6 C 0.000000 7 C 2.557599 0.000000 8 C 3.752614 2.672981 0.000000 9 H 3.909429 4.612850 2.814170 0.000000 10 H 3.416008 5.367749 4.708746 2.486759 0.000000 11 H 2.158855 4.708746 5.367749 4.312741 2.484282 12 H 1.088324 2.814170 4.612850 4.997727 4.312741 13 H 2.803946 1.108098 3.603973 5.417413 5.897174 14 H 4.502737 3.603973 1.108098 2.712761 4.883253 15 S 3.922064 1.782221 1.782221 4.436406 5.922281 16 O 4.451823 2.639389 2.639389 4.910634 6.308443 17 O 5.036911 2.651470 2.651470 5.448645 7.096808 18 H 3.023659 1.108660 3.265094 5.218371 5.921667 19 H 4.370005 3.265095 1.108660 3.097858 5.128378 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883254 2.712760 0.000000 14 H 5.897173 5.417413 4.399859 0.000000 15 S 5.922281 4.436405 2.435358 2.435358 0.000000 16 O 6.308443 4.910633 2.777412 2.777412 1.445360 17 O 7.096808 5.448646 3.286386 3.286386 1.445921 18 H 5.128378 3.097859 1.748582 4.310755 2.434313 19 H 5.921667 5.218371 4.310755 1.748582 2.434313 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 3.532307 2.741997 0.000000 19 H 3.532307 2.741997 3.528538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111763 0.6898592 0.6135995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7599390886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991410368551E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099134 0.000005413 0.000470878 2 6 0.000099133 -0.000005395 0.000470880 3 6 0.000146156 0.000027068 -0.000106201 4 6 0.000191107 -0.000010548 -0.000739549 5 6 0.000191108 0.000010517 -0.000739553 6 6 0.000146156 -0.000027073 -0.000106207 7 6 0.000100881 0.000068501 0.000859942 8 6 0.000100880 -0.000068467 0.000859941 9 1 0.000011802 0.000002349 -0.000009634 10 1 0.000009006 0.000003629 -0.000106112 11 1 0.000009006 -0.000003633 -0.000106112 12 1 0.000011802 -0.000002349 -0.000009635 13 1 0.000016605 -0.000044830 0.000104089 14 1 0.000016605 0.000044833 0.000104087 15 16 -0.000350416 0.000000004 0.000129623 16 8 -0.001614536 0.000000001 -0.000216081 17 8 0.000782288 -0.000000023 -0.001084437 18 1 0.000016641 0.000049730 0.000112040 19 1 0.000016640 -0.000049725 0.000112041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614536 RMS 0.000371503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010627371 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.38469 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723682 0.710659 -0.235085 2 6 0 0.723674 -0.710677 -0.235057 3 6 0 1.923119 -1.410468 -0.141980 4 6 0 3.127073 -0.697626 -0.035101 5 6 0 3.127081 0.697588 -0.035128 6 6 0 1.923136 1.410440 -0.142034 7 6 0 -0.629699 1.337322 -0.273457 8 6 0 -0.629714 -1.337325 -0.273405 9 1 0 1.929328 -2.498779 -0.139936 10 1 0 4.066539 -1.242189 0.053118 11 1 0 4.066553 1.242144 0.053071 12 1 0 1.929357 2.498751 -0.140032 13 1 0 -0.710958 2.195266 0.423290 14 1 0 -0.710984 -2.195241 0.423376 15 16 0 -1.728375 0.000013 0.150982 16 8 0 -1.950989 0.000042 1.579130 17 8 0 -2.871309 0.000002 -0.734799 18 1 0 -0.853712 1.773700 -1.267809 19 1 0 -0.853733 -1.773739 -1.267739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391775 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391775 2.438544 2.820907 2.429988 1.403236 7 C 1.491918 2.455075 3.752934 4.279154 3.818305 8 C 2.455075 1.491918 2.557260 3.818305 4.279154 9 H 3.429741 2.158693 1.088331 2.165580 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157105 11 H 3.397101 3.882186 3.415948 2.157105 1.089462 12 H 2.158693 3.429741 3.909224 3.415020 2.165580 13 H 2.166958 3.306977 4.501023 4.827984 4.145326 14 H 3.306976 2.166958 2.806064 4.145326 4.827984 15 S 2.581986 2.581986 3.925391 4.908839 4.908839 16 O 3.309111 3.309111 4.467714 5.373937 5.373936 17 O 3.698475 3.698475 5.032634 6.079215 6.079215 18 H 2.164428 3.118790 4.372322 4.844963 4.303978 19 H 3.118790 2.164428 3.018312 4.303978 4.844963 6 7 8 9 10 6 C 0.000000 7 C 2.557260 0.000000 8 C 3.752934 2.674647 0.000000 9 H 3.909224 4.613254 2.813447 0.000000 10 H 3.415948 5.367977 4.708552 2.486757 0.000000 11 H 2.158849 4.708552 5.367977 4.312712 2.484333 12 H 1.088331 2.813447 4.613254 4.997529 4.312712 13 H 2.806064 1.108209 3.601553 5.415015 5.897254 14 H 4.501023 3.601553 1.108209 2.716744 4.885706 15 S 3.925390 1.782030 1.782030 4.439299 5.927366 16 O 4.467714 2.639356 2.639356 4.925053 6.331073 17 O 5.032634 2.650675 2.650675 5.444620 7.092080 18 H 3.018312 1.108757 3.273758 5.222210 5.920245 19 H 4.372323 3.273758 1.108757 3.089182 5.122136 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885706 2.716744 0.000000 14 H 5.897253 5.415015 4.390507 0.000000 15 S 5.927366 4.439299 2.434835 2.434835 0.000000 16 O 6.331073 4.925052 2.773563 2.773563 1.445394 17 O 7.092080 5.444620 3.290512 3.290512 1.445997 18 H 5.122137 3.089183 1.748688 4.316592 2.433920 19 H 5.920245 5.222210 4.316592 1.748688 2.433920 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 3.529155 2.738759 0.000000 19 H 3.529155 2.738759 3.547439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124464 0.6888564 0.6126272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7024983217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993299514016E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094144 0.000005881 0.000447847 2 6 0.000094144 -0.000005864 0.000447848 3 6 0.000134773 0.000026453 -0.000102666 4 6 0.000172441 -0.000010395 -0.000705475 5 6 0.000172442 0.000010366 -0.000705475 6 6 0.000134772 -0.000026458 -0.000102666 7 6 0.000095403 0.000064556 0.000825595 8 6 0.000095403 -0.000064524 0.000825595 9 1 0.000010865 0.000002300 -0.000009292 10 1 0.000007016 0.000003601 -0.000101076 11 1 0.000007015 -0.000003605 -0.000101076 12 1 0.000010865 -0.000002300 -0.000009291 13 1 0.000015957 -0.000044637 0.000098986 14 1 0.000015958 0.000044641 0.000098985 15 16 -0.000325747 0.000000004 0.000124179 16 8 -0.001535747 0.000000003 -0.000224860 17 8 0.000768549 -0.000000024 -0.001025580 18 1 0.000015874 0.000046938 0.000109210 19 1 0.000015873 -0.000046934 0.000109212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535747 RMS 0.000354655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011243956 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.62897 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724799 0.710587 -0.228718 2 6 0 0.724790 -0.710604 -0.228690 3 6 0 1.924946 -1.410365 -0.143462 4 6 0 3.129637 -0.697644 -0.045140 5 6 0 3.129645 0.697606 -0.045166 6 6 0 1.924962 1.410337 -0.143517 7 6 0 -0.628212 1.338137 -0.261649 8 6 0 -0.628227 -1.338139 -0.261597 9 1 0 1.931109 -2.498683 -0.141532 10 1 0 4.069719 -1.242214 0.036182 11 1 0 4.069734 1.242168 0.036134 12 1 0 1.931138 2.498655 -0.141628 13 1 0 -0.708383 2.190453 0.442266 14 1 0 -0.708409 -2.190427 0.442352 15 16 0 -1.729872 0.000013 0.151571 16 8 0 -1.967482 0.000042 1.577338 17 8 0 -2.863531 0.000002 -0.746167 18 1 0 -0.851626 1.783174 -1.252397 19 1 0 -0.851647 -1.783213 -1.252327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792859 2.411876 1.403182 0.000000 5 C 2.411876 2.792859 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491825 2.455411 3.753244 4.279335 3.818198 8 C 2.455411 1.491825 2.556925 3.818198 4.279335 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397251 2.158842 1.089460 2.157140 11 H 3.397251 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909025 3.414972 2.165526 13 H 2.166618 3.304588 4.499265 4.827946 4.146884 14 H 3.304588 2.166618 2.808243 4.146884 4.827946 15 S 2.583591 2.583591 3.928600 4.913272 4.913272 16 O 3.318898 3.318898 4.483458 5.394425 5.394425 17 O 3.694428 3.694427 5.028111 6.074225 6.074226 18 H 2.164134 3.122818 4.374675 4.843799 4.299580 19 H 3.122819 2.164134 3.012983 4.299580 4.843799 6 7 8 9 10 6 C 0.000000 7 C 2.556925 0.000000 8 C 3.753244 2.676276 0.000000 9 H 3.909025 4.613647 2.812735 0.000000 10 H 3.415889 5.368190 4.708352 2.486755 0.000000 11 H 2.158842 4.708352 5.368190 4.312684 2.484381 12 H 1.088337 2.812735 4.613647 4.997338 4.312684 13 H 2.808243 1.108317 3.599001 5.412553 5.897318 14 H 4.499265 3.599001 1.108317 2.720845 4.888209 15 S 3.928600 1.781847 1.781847 4.442091 5.932259 16 O 4.483457 2.639321 2.639321 4.939348 6.353437 17 O 5.028111 2.649908 2.649908 5.440366 7.086969 18 H 3.012983 1.108852 3.282406 5.226082 5.918872 19 H 4.374675 3.282406 1.108852 3.080502 5.115934 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888209 2.720844 0.000000 14 H 5.897318 5.412553 4.380880 0.000000 15 S 5.932259 4.442091 2.434331 2.434331 0.000000 16 O 6.353436 4.939347 2.769768 2.769768 1.445430 17 O 7.086969 5.440366 3.294709 3.294709 1.446069 18 H 5.115934 3.080503 1.748793 4.322290 2.433537 19 H 5.918872 5.226083 4.322290 1.748793 2.433537 16 17 18 19 16 O 0.000000 17 O 2.490296 0.000000 18 H 3.525917 2.735641 0.000000 19 H 3.525917 2.735641 3.566387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136535 0.6878915 0.6116918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6471726887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995103021610E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089255 0.000006288 0.000425450 2 6 0.000089255 -0.000006272 0.000425449 3 6 0.000123973 0.000025859 -0.000099049 4 6 0.000154820 -0.000010293 -0.000672130 5 6 0.000154821 0.000010265 -0.000672136 6 6 0.000123973 -0.000025864 -0.000099052 7 6 0.000090060 0.000060713 0.000791520 8 6 0.000090059 -0.000060683 0.000791520 9 1 0.000009972 0.000002252 -0.000008944 10 1 0.000005151 0.000003574 -0.000096156 11 1 0.000005151 -0.000003578 -0.000096158 12 1 0.000009972 -0.000002253 -0.000008945 13 1 0.000015311 -0.000044390 0.000093907 14 1 0.000015311 0.000044393 0.000093903 15 16 -0.000302390 0.000000004 0.000118762 16 8 -0.001458605 0.000000000 -0.000232440 17 8 0.000753627 -0.000000021 -0.000968201 18 1 0.000015142 0.000044149 0.000106350 19 1 0.000015142 -0.000044143 0.000106350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458605 RMS 0.000338169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011907873 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.87325 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725899 0.710516 -0.222377 2 6 0 0.725891 -0.710534 -0.222349 3 6 0 1.926702 -1.410265 -0.144960 4 6 0 3.132066 -0.697661 -0.055164 5 6 0 3.132074 0.697623 -0.055191 6 6 0 1.926718 1.410237 -0.145015 7 6 0 -0.626733 1.338931 -0.249785 8 6 0 -0.626748 -1.338934 -0.249733 9 1 0 1.932819 -2.498590 -0.143143 10 1 0 4.072712 -1.242237 0.019287 11 1 0 4.072726 1.242191 0.019239 12 1 0 1.932849 2.498562 -0.143239 13 1 0 -0.705801 2.185500 0.461321 14 1 0 -0.705827 -2.185474 0.461406 15 16 0 -1.731309 0.000013 0.152160 16 8 0 -1.983913 0.000042 1.575385 17 8 0 -2.855553 0.000002 -0.757450 18 1 0 -0.849581 1.792667 -1.236811 19 1 0 -0.849602 -1.792705 -1.236741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820502 2.429850 1.403129 7 C 1.491734 2.455738 3.753545 4.279504 3.818085 8 C 2.455738 1.491734 2.556594 3.818085 4.279504 9 H 3.429475 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429475 3.908832 3.414926 2.165474 13 H 2.166284 3.302145 4.497463 4.827899 4.148476 14 H 3.302145 2.166284 2.810487 4.148476 4.827898 15 S 2.585143 2.585144 3.931693 4.917535 4.917535 16 O 3.328634 3.328634 4.499051 5.414677 5.414677 17 O 3.690248 3.690248 5.023341 6.068898 6.068898 18 H 2.163854 3.126860 4.377060 4.842679 4.295221 19 H 3.126861 2.163854 3.007675 4.295222 4.842679 6 7 8 9 10 6 C 0.000000 7 C 2.556594 0.000000 8 C 3.753545 2.677865 0.000000 9 H 3.908832 4.614028 2.812037 0.000000 10 H 3.415831 5.368390 4.708147 2.486754 0.000000 11 H 2.158835 4.708147 5.368390 4.312657 2.484428 12 H 1.088344 2.812037 4.614028 4.997152 4.312657 13 H 2.810487 1.108423 3.596315 5.410027 5.897369 14 H 4.497463 3.596315 1.108423 2.725064 4.890766 15 S 3.931693 1.781671 1.781671 4.444779 5.936961 16 O 4.499051 2.639282 2.639282 4.953513 6.375532 17 O 5.023341 2.649169 2.649169 5.435885 7.081478 18 H 3.007675 1.108944 3.291033 5.229985 5.917549 19 H 4.377060 3.291033 1.108944 3.071824 5.109774 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890766 2.725064 0.000000 14 H 5.897369 5.410027 4.370974 0.000000 15 S 5.936961 4.444779 2.433845 2.433845 0.000000 16 O 6.375532 4.953513 2.766033 2.766033 1.445468 17 O 7.081478 5.435885 3.298975 3.298975 1.446137 18 H 5.109774 3.071824 1.748898 4.327841 2.433165 19 H 5.917550 5.229986 4.327841 1.748898 2.433165 16 17 18 19 16 O 0.000000 17 O 2.490356 0.000000 18 H 3.522593 2.732646 0.000000 19 H 3.522593 2.732646 3.585372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147992 0.6869645 0.6107931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5939622106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996822590423E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084488 0.000006686 0.000403663 2 6 0.000084487 -0.000006670 0.000403665 3 6 0.000113688 0.000025285 -0.000095376 4 6 0.000138234 -0.000010189 -0.000639499 5 6 0.000138235 0.000010162 -0.000639501 6 6 0.000113688 -0.000025290 -0.000095381 7 6 0.000084838 0.000056970 0.000757726 8 6 0.000084837 -0.000056941 0.000757725 9 1 0.000009126 0.000002206 -0.000008595 10 1 0.000003406 0.000003548 -0.000091356 11 1 0.000003406 -0.000003551 -0.000091355 12 1 0.000009126 -0.000002207 -0.000008595 13 1 0.000014666 -0.000044087 0.000088852 14 1 0.000014666 0.000044090 0.000088851 15 16 -0.000280277 0.000000003 0.000113371 16 8 -0.001383109 0.000000000 -0.000238817 17 8 0.000737553 -0.000000020 -0.000912301 18 1 0.000014472 0.000041363 0.000103461 19 1 0.000014471 -0.000041360 0.000103462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383109 RMS 0.000322034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012624764 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.11753 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726984 0.710448 -0.216061 2 6 0 0.726976 -0.710465 -0.216033 3 6 0 1.928387 -1.410168 -0.146473 4 6 0 3.134360 -0.697679 -0.065175 5 6 0 3.134368 0.697639 -0.065201 6 6 0 1.928403 1.410140 -0.146528 7 6 0 -0.625261 1.339706 -0.237867 8 6 0 -0.625277 -1.339708 -0.237815 9 1 0 1.934458 -2.498500 -0.144766 10 1 0 4.075518 -1.242260 0.002433 11 1 0 4.075532 1.242213 0.002385 12 1 0 1.934487 2.498472 -0.144863 13 1 0 -0.703214 2.180408 0.480446 14 1 0 -0.703239 -2.180381 0.480531 15 16 0 -1.732688 0.000013 0.152747 16 8 0 -2.000279 0.000042 1.573271 17 8 0 -2.847375 0.000002 -0.768648 18 1 0 -0.847574 1.802172 -1.221053 19 1 0 -0.847595 -1.802210 -1.220983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420913 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 C 1.491646 2.456058 3.753835 4.279663 3.817968 8 C 2.456058 1.491646 2.556268 3.817968 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397538 2.158828 1.089457 2.157208 11 H 3.397538 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908645 3.414882 2.165423 13 H 2.165958 3.299648 4.495619 4.827842 4.150105 14 H 3.299647 2.165958 2.812795 4.150105 4.827842 15 S 2.586643 2.586643 3.934668 4.921628 4.921628 16 O 3.338315 3.338315 4.514491 5.434689 5.434688 17 O 3.685937 3.685937 5.018325 6.063233 6.063233 18 H 2.163586 3.130913 4.379476 4.841602 4.290904 19 H 3.130913 2.163586 3.002390 4.290904 4.841602 6 7 8 9 10 6 C 0.000000 7 C 2.556268 0.000000 8 C 3.753835 2.679413 0.000000 9 H 3.908645 4.614396 2.811352 0.000000 10 H 3.415774 5.368576 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368576 4.312630 2.484473 12 H 1.088350 2.811352 4.614396 4.996972 4.312630 13 H 2.812795 1.108527 3.593493 5.407438 5.897409 14 H 4.495619 3.593493 1.108527 2.729404 4.893380 15 S 3.934668 1.781502 1.781502 4.447363 5.941472 16 O 4.514491 2.639241 2.639241 4.967547 6.397355 17 O 5.018325 2.648457 2.648457 5.431176 7.075608 18 H 3.002390 1.109033 3.299634 5.233916 5.916276 19 H 4.379476 3.299634 1.109033 3.063149 5.103658 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893380 2.729403 0.000000 14 H 5.897409 5.407438 4.360790 0.000000 15 S 5.941472 4.447363 2.433378 2.433378 0.000000 16 O 6.397355 4.967547 2.762361 2.762361 1.445508 17 O 7.075608 5.431176 3.303307 3.303307 1.446201 18 H 5.103658 3.063150 1.749001 4.333239 2.432803 19 H 5.916276 5.233917 4.333239 1.749001 2.432803 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 3.519183 2.729779 0.000000 19 H 3.519183 2.729779 3.604383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158850 0.6860753 0.6099309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5428671725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998459880191E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079894 0.000007154 0.000382499 2 6 0.000079894 -0.000007139 0.000382498 3 6 0.000103845 0.000024731 -0.000091665 4 6 0.000122698 -0.000010013 -0.000607553 5 6 0.000122698 0.000009988 -0.000607556 6 6 0.000103845 -0.000024735 -0.000091664 7 6 0.000079730 0.000053296 0.000724215 8 6 0.000079730 -0.000053269 0.000724216 9 1 0.000008324 0.000002163 -0.000008243 10 1 0.000001776 0.000003522 -0.000086670 11 1 0.000001776 -0.000003526 -0.000086671 12 1 0.000008324 -0.000002163 -0.000008243 13 1 0.000014023 -0.000043729 0.000083823 14 1 0.000014024 0.000043731 0.000083821 15 16 -0.000259323 0.000000004 0.000108033 16 8 -0.001309254 0.000000002 -0.000244083 17 8 0.000720369 -0.000000021 -0.000857851 18 1 0.000013814 0.000038599 0.000100546 19 1 0.000013813 -0.000038595 0.000100547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309254 RMS 0.000306241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013405152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.36181 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728052 0.710381 -0.209769 2 6 0 0.728043 -0.710398 -0.209742 3 6 0 1.930000 -1.410075 -0.148001 4 6 0 3.136520 -0.697696 -0.075171 5 6 0 3.136528 0.697656 -0.075198 6 6 0 1.930016 1.410046 -0.148055 7 6 0 -0.623798 1.340458 -0.225896 8 6 0 -0.623814 -1.340459 -0.225844 9 1 0 1.936025 -2.498413 -0.146403 10 1 0 4.078137 -1.242282 -0.014381 11 1 0 4.078152 1.242234 -0.014429 12 1 0 1.936054 2.498385 -0.146499 13 1 0 -0.700622 2.175176 0.499638 14 1 0 -0.700647 -2.175148 0.499723 15 16 0 -1.734007 0.000013 0.153334 16 8 0 -2.016576 0.000042 1.570997 17 8 0 -2.839000 0.000001 -0.779758 18 1 0 -0.845605 1.811686 -1.205124 19 1 0 -0.845627 -1.811724 -1.205053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 C 1.491561 2.456369 3.754115 4.279811 3.817847 8 C 2.456369 1.491561 2.555948 3.817847 4.279810 9 H 3.429224 2.158756 1.088356 2.165374 3.414840 10 H 3.882543 3.397675 2.158820 1.089455 2.157240 11 H 3.397675 3.882543 3.415719 2.157240 1.089455 12 H 2.158756 3.429224 3.908464 3.414840 2.165374 13 H 2.165639 3.297096 4.493732 4.827779 4.151773 14 H 3.297096 2.165639 2.815171 4.151773 4.827779 15 S 2.588088 2.588088 3.937524 4.925550 4.925550 16 O 3.347938 3.347939 4.529773 5.454457 5.454457 17 O 3.681492 3.681492 5.013062 6.057232 6.057232 18 H 2.163331 3.134975 4.381922 4.840569 4.286628 19 H 3.134975 2.163331 2.997129 4.286628 4.840570 6 7 8 9 10 6 C 0.000000 7 C 2.555948 0.000000 8 C 3.754115 2.680917 0.000000 9 H 3.908464 4.614753 2.810684 0.000000 10 H 3.415719 5.368750 4.707728 2.486753 0.000000 11 H 2.158820 4.707728 5.368750 4.312605 2.484515 12 H 1.088356 2.810684 4.614753 4.996798 4.312605 13 H 2.815171 1.108628 3.590531 5.404786 5.897438 14 H 4.493732 3.590531 1.108628 2.733866 4.896052 15 S 3.937524 1.781340 1.781340 4.449844 5.945793 16 O 4.529773 2.639198 2.639198 4.981445 6.418904 17 O 5.013062 2.647774 2.647774 5.426240 7.069361 18 H 2.997129 1.109118 3.308202 5.237873 5.915051 19 H 4.381922 3.308203 1.109118 3.054484 5.097589 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896052 2.733865 0.000000 14 H 5.897438 5.404786 4.350324 0.000000 15 S 5.945792 4.449844 2.432929 2.432929 0.000000 16 O 6.418904 4.981445 2.758759 2.758759 1.445549 17 O 7.069361 5.426240 3.307703 3.307703 1.446260 18 H 5.097589 3.054484 1.749102 4.338475 2.432453 19 H 5.915052 5.237874 4.338475 1.749102 2.432453 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 3.515690 2.727043 0.000000 19 H 3.515690 2.727043 3.623410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169127 0.6852238 0.6091051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4938864804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100001650820 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075392 0.000007506 0.000361899 2 6 0.000075392 -0.000007493 0.000361901 3 6 0.000094612 0.000024199 -0.000087877 4 6 0.000108081 -0.000009934 -0.000576299 5 6 0.000108081 0.000009910 -0.000576298 6 6 0.000094612 -0.000024203 -0.000087879 7 6 0.000074759 0.000049763 0.000690992 8 6 0.000074759 -0.000049737 0.000690992 9 1 0.000007564 0.000002121 -0.000007887 10 1 0.000000261 0.000003496 -0.000082102 11 1 0.000000260 -0.000003500 -0.000082101 12 1 0.000007564 -0.000002121 -0.000007888 13 1 0.000013383 -0.000043313 0.000078830 14 1 0.000013383 0.000043316 0.000078828 15 16 -0.000239592 0.000000003 0.000102778 16 8 -0.001237011 -0.000000001 -0.000248236 17 8 0.000702134 -0.000000017 -0.000804849 18 1 0.000013183 0.000035842 0.000097598 19 1 0.000013183 -0.000035838 0.000097599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237011 RMS 0.000290783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014247155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.60609 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729102 0.710317 -0.203501 2 6 0 0.729094 -0.710333 -0.203473 3 6 0 1.931540 -1.409985 -0.149542 4 6 0 3.138544 -0.697712 -0.085153 5 6 0 3.138553 0.697673 -0.085180 6 6 0 1.931557 1.409956 -0.149596 7 6 0 -0.622344 1.341187 -0.213874 8 6 0 -0.622359 -1.341188 -0.213822 9 1 0 1.937520 -2.498329 -0.148051 10 1 0 4.080572 -1.242303 -0.031155 11 1 0 4.080586 1.242254 -0.031203 12 1 0 1.937549 2.498301 -0.148147 13 1 0 -0.698028 2.169802 0.518889 14 1 0 -0.698053 -2.169774 0.518973 15 16 0 -1.735268 0.000013 0.153919 16 8 0 -2.032802 0.000042 1.568560 17 8 0 -2.830429 0.000001 -0.790778 18 1 0 -0.843674 1.821203 -1.189026 19 1 0 -0.843695 -1.821240 -1.188955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819941 2.429658 1.402974 7 C 1.491479 2.456670 3.754385 4.279948 3.817724 8 C 2.456670 1.491479 2.555635 3.817724 4.279948 9 H 3.429105 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415666 2.157272 1.089454 12 H 2.158771 3.429105 3.908290 3.414800 2.165326 13 H 2.165328 3.294490 4.491804 4.827711 4.153482 14 H 3.294490 2.165328 2.817615 4.153482 4.827711 15 S 2.589479 2.589479 3.940262 4.929302 4.929302 16 O 3.357500 3.357500 4.544894 5.473980 5.473980 17 O 3.676915 3.676915 5.007554 6.050897 6.050897 18 H 2.163089 3.139043 4.384395 4.839580 4.282397 19 H 3.139043 2.163089 2.991896 4.282397 4.839580 6 7 8 9 10 6 C 0.000000 7 C 2.555635 0.000000 8 C 3.754385 2.682374 0.000000 9 H 3.908290 4.615096 2.810033 0.000000 10 H 3.415666 5.368912 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368912 4.312580 2.484556 12 H 1.088362 2.810033 4.615096 4.996630 4.312580 13 H 2.817615 1.108726 3.587428 5.402071 5.897459 14 H 4.491804 3.587428 1.108726 2.738451 4.898785 15 S 3.940262 1.781184 1.781184 4.452221 5.949924 16 O 4.544894 2.639154 2.639154 4.995205 6.440175 17 O 5.007554 2.647118 2.647118 5.421078 7.062738 18 H 2.991897 1.109200 3.316733 5.241854 5.913876 19 H 4.384395 3.316733 1.109200 3.045831 5.091569 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898785 2.738450 0.000000 14 H 5.897459 5.402071 4.339577 0.000000 15 S 5.949924 4.452220 2.432500 2.432500 0.000000 16 O 6.440175 4.995204 2.755230 2.755230 1.445592 17 O 7.062738 5.421078 3.312159 3.312159 1.446316 18 H 5.091569 3.045832 1.749202 4.343543 2.432113 19 H 5.913876 5.241854 4.343544 1.749202 2.432113 16 17 18 19 16 O 0.000000 17 O 2.490518 0.000000 18 H 3.512113 2.724440 0.000000 19 H 3.512113 2.724440 3.642443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178837 0.6844097 0.6083157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4470204335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100149404701 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071051 0.000007920 0.000341882 2 6 0.000071051 -0.000007907 0.000341882 3 6 0.000085807 0.000023688 -0.000084074 4 6 0.000094446 -0.000009791 -0.000545705 5 6 0.000094447 0.000009768 -0.000545708 6 6 0.000085807 -0.000023692 -0.000084074 7 6 0.000069902 0.000046317 0.000658061 8 6 0.000069901 -0.000046292 0.000658061 9 1 0.000006848 0.000002080 -0.000007532 10 1 -0.000001152 0.000003473 -0.000077633 11 1 -0.000001152 -0.000003476 -0.000077633 12 1 0.000006848 -0.000002081 -0.000007531 13 1 0.000012745 -0.000042840 0.000073870 14 1 0.000012746 0.000042842 0.000073869 15 16 -0.000220932 0.000000003 0.000097578 16 8 -0.001166384 0.000000001 -0.000251280 17 8 0.000682846 -0.000000018 -0.000753283 18 1 0.000012588 0.000033107 0.000094624 19 1 0.000012587 -0.000033104 0.000094625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166384 RMS 0.000275649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015163225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.85038 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730135 0.710255 -0.197255 2 6 0 0.730126 -0.710271 -0.197228 3 6 0 1.933008 -1.409898 -0.151095 4 6 0 3.140435 -0.697729 -0.095122 5 6 0 3.140443 0.697689 -0.095148 6 6 0 1.933025 1.409870 -0.151150 7 6 0 -0.620898 1.341891 -0.201803 8 6 0 -0.620914 -1.341892 -0.201751 9 1 0 1.938942 -2.498249 -0.149710 10 1 0 4.082823 -1.242322 -0.047890 11 1 0 4.082837 1.242273 -0.047938 12 1 0 1.938971 2.498220 -0.149806 13 1 0 -0.695431 2.164288 0.538193 14 1 0 -0.695456 -2.164258 0.538277 15 16 0 -1.736469 0.000013 0.154503 16 8 0 -2.048954 0.000042 1.565962 17 8 0 -2.821662 0.000001 -0.801705 18 1 0 -0.841779 1.830718 -1.172761 19 1 0 -0.841800 -1.830754 -1.172690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420526 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793277 2.412503 1.402925 0.000000 5 C 2.412503 2.793277 2.429599 1.395417 0.000000 6 C 1.392312 2.438049 2.819768 2.429599 1.402925 7 C 1.491400 2.456961 3.754644 4.280077 3.817599 8 C 2.456961 1.491400 2.555330 3.817599 4.280077 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882703 3.415614 2.157303 1.089453 12 H 2.158786 3.428989 3.908123 3.414762 2.165280 13 H 2.165025 3.291830 4.489835 4.827639 4.155234 14 H 3.291830 2.165025 2.820128 4.155234 4.827639 15 S 2.590813 2.590813 3.942880 4.932885 4.932885 16 O 3.366997 3.366997 4.559851 5.493254 5.493254 17 O 3.672203 3.672203 5.001799 6.044228 6.044228 18 H 2.162860 3.143116 4.386894 4.838634 4.278212 19 H 3.143116 2.162860 2.986693 4.278212 4.838634 6 7 8 9 10 6 C 0.000000 7 C 2.555330 0.000000 8 C 3.754644 2.683783 0.000000 9 H 3.908123 4.615427 2.809400 0.000000 10 H 3.415614 5.369063 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369063 4.312557 2.484595 12 H 1.088368 2.809400 4.615427 4.996469 4.312557 13 H 2.820128 1.108822 3.584183 5.399294 5.897474 14 H 4.489834 3.584183 1.108822 2.743160 4.901582 15 S 3.942880 1.781036 1.781036 4.454492 5.953866 16 O 4.559851 2.639109 2.639109 5.008822 6.461166 17 O 5.001799 2.646491 2.646491 5.415689 7.055743 18 H 2.986693 1.109279 3.325221 5.245855 5.912750 19 H 4.386894 3.325221 1.109279 3.037196 5.085601 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901582 2.743160 0.000000 14 H 5.897473 5.399294 4.328546 0.000000 15 S 5.953866 4.454492 2.432090 2.432090 0.000000 16 O 6.461166 5.008822 2.751779 2.751779 1.445636 17 O 7.055743 5.415690 3.316673 3.316673 1.446366 18 H 5.085601 3.037197 1.749300 4.348437 2.431786 19 H 5.912750 5.245855 4.348437 1.749300 2.431786 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.508454 2.721975 0.000000 19 H 3.508454 2.721975 3.661472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187995 0.6836331 0.6075625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4022684632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100289402148 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066842 0.000008299 0.000322403 2 6 0.000066842 -0.000008287 0.000322405 3 6 0.000077508 0.000023198 -0.000080233 4 6 0.000081716 -0.000009667 -0.000515766 5 6 0.000081716 0.000009646 -0.000515765 6 6 0.000077508 -0.000023202 -0.000080234 7 6 0.000065171 0.000042999 0.000625423 8 6 0.000065171 -0.000042975 0.000625424 9 1 0.000006172 0.000002041 -0.000007172 10 1 -0.000002460 0.000003450 -0.000073267 11 1 -0.000002460 -0.000003453 -0.000073267 12 1 0.000006172 -0.000002042 -0.000007173 13 1 0.000012110 -0.000042309 0.000068950 14 1 0.000012111 0.000042311 0.000068948 15 16 -0.000203374 0.000000003 0.000092452 16 8 -0.001097345 0.000000000 -0.000253239 17 8 0.000662561 -0.000000017 -0.000703131 18 1 0.000012020 0.000030392 0.000091621 19 1 0.000012020 -0.000030388 0.000091622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097345 RMS 0.000260830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016161242 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.09466 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731149 0.710195 -0.191031 2 6 0 0.731140 -0.710211 -0.191004 3 6 0 1.934403 -1.409815 -0.152660 4 6 0 3.142192 -0.697745 -0.105075 5 6 0 3.142200 0.697704 -0.105102 6 6 0 1.934419 1.409786 -0.152715 7 6 0 -0.619462 1.342571 -0.189686 8 6 0 -0.619477 -1.342571 -0.189634 9 1 0 1.940291 -2.498171 -0.151378 10 1 0 4.084890 -1.242341 -0.064586 11 1 0 4.084904 1.242291 -0.064634 12 1 0 1.940320 2.498143 -0.151475 13 1 0 -0.692835 2.158631 0.557544 14 1 0 -0.692860 -2.158601 0.557628 15 16 0 -1.737612 0.000013 0.155084 16 8 0 -2.065029 0.000042 1.563200 17 8 0 -2.812701 0.000001 -0.812538 18 1 0 -0.839919 1.840226 -1.156331 19 1 0 -0.839940 -1.840261 -1.156260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420406 0.000000 3 C 2.437978 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429542 1.395449 0.000000 6 C 1.392393 2.437978 2.819601 2.429542 1.402876 7 C 1.491324 2.457242 3.754893 4.280197 3.817474 8 C 2.457242 1.491324 2.555033 3.817474 4.280197 9 H 3.428879 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398055 2.158796 1.089451 2.157332 11 H 3.398055 3.882778 3.415563 2.157332 1.089451 12 H 2.158800 3.428879 3.907962 3.414725 2.165236 13 H 2.164731 3.289116 4.487825 4.827564 4.157030 14 H 3.289116 2.164731 2.822711 4.157030 4.827564 15 S 2.592090 2.592090 3.945379 4.936298 4.936298 16 O 3.376426 3.376426 4.574640 5.512277 5.512277 17 O 3.667358 3.667358 4.995800 6.037226 6.037226 18 H 2.162643 3.147191 4.389417 4.837731 4.274074 19 H 3.147191 2.162643 2.981522 4.274074 4.837731 6 7 8 9 10 6 C 0.000000 7 C 2.555033 0.000000 8 C 3.754893 2.685141 0.000000 9 H 3.907962 4.615744 2.808788 0.000000 10 H 3.415563 5.369203 4.707096 2.486755 0.000000 11 H 2.158796 4.707096 5.369203 4.312534 2.484633 12 H 1.088373 2.808788 4.615744 4.996314 4.312534 13 H 2.822711 1.108914 3.580792 5.396455 5.897483 14 H 4.487825 3.580792 1.108914 2.747995 4.904444 15 S 3.945379 1.780895 1.780895 4.456659 5.957619 16 O 4.574640 2.639064 2.639064 5.022294 6.481875 17 O 4.995800 2.645891 2.645891 5.410076 7.048376 18 H 2.981522 1.109353 3.333660 5.249874 5.911672 19 H 4.389417 3.333660 1.109353 3.028583 5.079686 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904444 2.747995 0.000000 14 H 5.897483 5.396455 4.317232 0.000000 15 S 5.957619 4.456659 2.431700 2.431700 0.000000 16 O 6.481875 5.022293 2.748412 2.748412 1.445681 17 O 7.048376 5.410076 3.321242 3.321242 1.446413 18 H 5.079686 3.028583 1.749396 4.353148 2.431470 19 H 5.911672 5.249875 4.353148 1.749396 2.431470 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 3.504714 2.719649 0.000000 19 H 3.504714 2.719649 3.680486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196617 0.6828938 0.6068453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3596292945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100421790606 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062776 0.000008669 0.000303447 2 6 0.000062776 -0.000008657 0.000303445 3 6 0.000069682 0.000022731 -0.000076366 4 6 0.000069871 -0.000009543 -0.000486450 5 6 0.000069871 0.000009523 -0.000486454 6 6 0.000069682 -0.000022734 -0.000076365 7 6 0.000060559 0.000039805 0.000593078 8 6 0.000060558 -0.000039782 0.000593079 9 1 0.000005537 0.000002004 -0.000006813 10 1 -0.000003668 0.000003428 -0.000069000 11 1 -0.000003668 -0.000003431 -0.000069001 12 1 0.000005537 -0.000002004 -0.000006813 13 1 0.000011479 -0.000041719 0.000064071 14 1 0.000011480 0.000041722 0.000064069 15 16 -0.000186880 0.000000003 0.000087402 16 8 -0.001029871 0.000000000 -0.000254143 17 8 0.000641316 -0.000000016 -0.000654365 18 1 0.000011482 0.000027699 0.000088588 19 1 0.000011481 -0.000027697 0.000088589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029871 RMS 0.000246315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017254384 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.33894 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732143 0.710137 -0.184828 2 6 0 0.732135 -0.710153 -0.184800 3 6 0 1.935724 -1.409735 -0.154237 4 6 0 3.143815 -0.697761 -0.115015 5 6 0 3.143823 0.697719 -0.115041 6 6 0 1.935740 1.409707 -0.154291 7 6 0 -0.618034 1.343224 -0.177523 8 6 0 -0.618050 -1.343223 -0.177471 9 1 0 1.941566 -2.498097 -0.153057 10 1 0 4.086775 -1.242359 -0.081244 11 1 0 4.086789 1.242309 -0.081292 12 1 0 1.941595 2.498069 -0.153153 13 1 0 -0.690239 2.152833 0.576936 14 1 0 -0.690264 -2.152802 0.577020 15 16 0 -1.738695 0.000013 0.155664 16 8 0 -2.081023 0.000042 1.560277 17 8 0 -2.803548 0.000000 -0.823276 18 1 0 -0.838094 1.849720 -1.139739 19 1 0 -0.838115 -1.849755 -1.139667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412721 1.402830 0.000000 5 C 2.412721 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457512 3.755131 4.280308 3.817349 8 C 2.457512 1.491252 2.554745 3.817349 4.280308 9 H 3.428773 2.158814 1.088378 2.165193 3.414691 10 H 3.882850 3.398172 2.158788 1.089450 2.157361 11 H 3.398172 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428773 3.907809 3.414691 2.165193 13 H 2.164446 3.286347 4.485776 4.827489 4.158873 14 H 3.286347 2.164446 2.825366 4.158873 4.827489 15 S 2.593310 2.593310 3.947757 4.939541 4.939541 16 O 3.385784 3.385784 4.589257 5.531045 5.531045 17 O 3.662379 3.662379 4.989555 6.029895 6.029895 18 H 2.162440 3.151266 4.391961 4.836870 4.269985 19 H 3.151266 2.162440 2.976386 4.269985 4.836870 6 7 8 9 10 6 C 0.000000 7 C 2.554745 0.000000 8 C 3.755131 2.686447 0.000000 9 H 3.907809 4.616048 2.808196 0.000000 10 H 3.415515 5.369333 4.706890 2.486756 0.000000 11 H 2.158788 4.706890 5.369333 4.312513 2.484668 12 H 1.088378 2.808196 4.616048 4.996166 4.312513 13 H 2.825366 1.109004 3.577255 5.393555 5.897490 14 H 4.485776 3.577255 1.109004 2.752957 4.907374 15 S 3.947757 1.780761 1.780761 4.458721 5.961184 16 O 4.589257 2.639019 2.639019 5.035617 6.502298 17 O 4.989555 2.645319 2.645319 5.404238 7.040640 18 H 2.976386 1.109425 3.342045 5.253910 5.910642 19 H 4.391962 3.342045 1.109425 3.019996 5.073828 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907374 2.752957 0.000000 14 H 5.897490 5.393555 4.305635 0.000000 15 S 5.961184 4.458721 2.431330 2.431330 0.000000 16 O 6.502298 5.035617 2.745131 2.745131 1.445727 17 O 7.040640 5.404238 3.325861 3.325861 1.446455 18 H 5.073828 3.019996 1.749489 4.357671 2.431166 19 H 5.910643 5.253910 4.357671 1.749489 2.431166 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 3.500895 2.717466 0.000000 19 H 3.500895 2.717466 3.699475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204717 0.6821916 0.6061642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3191020532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100546712234 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058865 0.000009050 0.000284983 2 6 0.000058864 -0.000009040 0.000284987 3 6 0.000062299 0.000022286 -0.000072474 4 6 0.000058895 -0.000009398 -0.000457743 5 6 0.000058895 0.000009380 -0.000457741 6 6 0.000062299 -0.000022289 -0.000072476 7 6 0.000056061 0.000036730 0.000561025 8 6 0.000056061 -0.000036709 0.000561026 9 1 0.000004941 0.000001968 -0.000006453 10 1 -0.000004781 0.000003407 -0.000064833 11 1 -0.000004782 -0.000003409 -0.000064832 12 1 0.000004941 -0.000001969 -0.000006453 13 1 0.000010853 -0.000041071 0.000059235 14 1 0.000010853 0.000041073 0.000059233 15 16 -0.000171415 0.000000002 0.000082426 16 8 -0.000963936 0.000000000 -0.000254016 17 8 0.000619147 -0.000000015 -0.000606951 18 1 0.000010969 0.000025035 0.000085528 19 1 0.000010969 -0.000025031 0.000085528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963936 RMS 0.000232092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018464049 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.58322 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733119 0.710082 -0.178644 2 6 0 0.733111 -0.710098 -0.178617 3 6 0 1.936970 -1.409660 -0.155823 4 6 0 3.145305 -0.697776 -0.124939 5 6 0 3.145313 0.697734 -0.124966 6 6 0 1.936987 1.409631 -0.155877 7 6 0 -0.616617 1.343849 -0.165318 8 6 0 -0.616633 -1.343849 -0.165266 9 1 0 1.942769 -2.498027 -0.154743 10 1 0 4.088478 -1.242376 -0.097866 11 1 0 4.088493 1.242325 -0.097914 12 1 0 1.942798 2.497998 -0.154839 13 1 0 -0.687646 2.146893 0.596362 14 1 0 -0.687671 -2.146862 0.596445 15 16 0 -1.739720 0.000013 0.156241 16 8 0 -2.096934 0.000042 1.557190 17 8 0 -2.794203 0.000000 -0.833915 18 1 0 -0.836302 1.859197 -1.122986 19 1 0 -0.836323 -1.859230 -1.122914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793490 2.412823 1.402785 0.000000 5 C 2.412823 2.793490 2.429435 1.395510 0.000000 6 C 1.392546 2.437844 2.819291 2.429435 1.402785 7 C 1.491182 2.457771 3.755357 4.280411 3.817225 8 C 2.457771 1.491182 2.554468 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165153 3.414658 10 H 3.882918 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882918 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165153 13 H 2.164170 3.283525 4.483688 4.827414 4.160763 14 H 3.283525 2.164170 2.828094 4.160763 4.827414 15 S 2.594471 2.594471 3.950014 4.942615 4.942615 16 O 3.395067 3.395067 4.603701 5.549557 5.549557 17 O 3.657266 3.657266 4.983066 6.022233 6.022233 18 H 2.162250 3.155339 4.394526 4.836052 4.265946 19 H 3.155339 2.162250 2.971285 4.265946 4.836052 6 7 8 9 10 6 C 0.000000 7 C 2.554468 0.000000 8 C 3.755357 2.687698 0.000000 9 H 3.907662 4.616338 2.807628 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807628 4.616338 4.996025 4.312492 13 H 2.828094 1.109090 3.573569 5.390596 5.897496 14 H 4.483688 3.573569 1.109090 2.758045 4.910373 15 S 3.950014 1.780634 1.780634 4.460677 5.964562 16 O 4.603700 2.638975 2.638975 5.048788 6.522434 17 O 4.983066 2.644775 2.644775 5.398177 7.032536 18 H 2.971285 1.109492 3.350370 5.257958 5.909660 19 H 4.394527 3.350370 1.109492 3.011440 5.068028 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910373 2.758045 0.000000 14 H 5.897496 5.390596 4.293755 0.000000 15 S 5.964562 4.460677 2.430979 2.430979 0.000000 16 O 6.522433 5.048788 2.741943 2.741943 1.445773 17 O 7.032536 5.398177 3.330529 3.330529 1.446493 18 H 5.068028 3.011440 1.749579 4.362000 2.430874 19 H 5.909660 5.257958 4.362000 1.749579 2.430874 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.496998 2.715429 0.000000 19 H 3.496998 2.715429 3.718427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212308 0.6815266 0.6055190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2806860657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664303669 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055073 0.000009366 0.000267001 2 6 0.000055072 -0.000009355 0.000266996 3 6 0.000055428 0.000021865 -0.000068565 4 6 0.000048721 -0.000009307 -0.000429618 5 6 0.000048721 0.000009290 -0.000429623 6 6 0.000055427 -0.000021868 -0.000068562 7 6 0.000051687 0.000033803 0.000529257 8 6 0.000051687 -0.000033782 0.000529257 9 1 0.000004385 0.000001935 -0.000006094 10 1 -0.000005803 0.000003387 -0.000060755 11 1 -0.000005803 -0.000003389 -0.000060756 12 1 0.000004385 -0.000001935 -0.000006093 13 1 0.000010230 -0.000040363 0.000054446 14 1 0.000010231 0.000040366 0.000054446 15 16 -0.000156951 0.000000003 0.000077536 16 8 -0.000899516 -0.000000001 -0.000252849 17 8 0.000596064 -0.000000014 -0.000560894 18 1 0.000010481 0.000022395 0.000082434 19 1 0.000010480 -0.000022393 0.000082436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899516 RMS 0.000218152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019789205 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.82750 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734075 0.710030 -0.172480 2 6 0 0.734066 -0.710045 -0.172452 3 6 0 1.938142 -1.409587 -0.157419 4 6 0 3.146661 -0.697790 -0.134850 5 6 0 3.146670 0.697748 -0.134877 6 6 0 1.938159 1.409559 -0.157473 7 6 0 -0.615209 1.344447 -0.153072 8 6 0 -0.615225 -1.344445 -0.153020 9 1 0 1.943897 -2.497960 -0.156437 10 1 0 4.090000 -1.242392 -0.114451 11 1 0 4.090015 1.242340 -0.114499 12 1 0 1.943926 2.497931 -0.156533 13 1 0 -0.685057 2.140813 0.615815 14 1 0 -0.685082 -2.140781 0.615899 15 16 0 -1.740686 0.000013 0.156816 16 8 0 -2.112760 0.000043 1.553940 17 8 0 -2.784669 0.000000 -0.844453 18 1 0 -0.834543 1.868650 -1.106077 19 1 0 -0.834564 -1.868683 -1.106004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420075 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412919 1.402741 0.000000 5 C 2.412919 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491117 2.458019 3.755573 4.280506 3.817104 8 C 2.458019 1.491117 2.554202 3.817104 4.280506 9 H 3.428575 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428575 3.907523 3.414627 2.165114 13 H 2.163904 3.280650 4.481563 4.827342 4.162703 14 H 3.280650 2.163904 2.830895 4.162703 4.827342 15 S 2.595573 2.595573 3.952151 4.945519 4.945519 16 O 3.404273 3.404273 4.617966 5.567809 5.567809 17 O 3.652020 3.652020 4.976334 6.014244 6.014244 18 H 2.162074 3.159407 4.397109 4.835275 4.261958 19 H 3.159407 2.162074 2.966224 4.261958 4.835275 6 7 8 9 10 6 C 0.000000 7 C 2.554202 0.000000 8 C 3.755573 2.688892 0.000000 9 H 3.907523 4.616614 2.807083 0.000000 10 H 3.415424 5.369565 4.706490 2.486759 0.000000 11 H 2.158771 4.706490 5.369565 4.312473 2.484733 12 H 1.088388 2.807083 4.616614 4.995891 4.312473 13 H 2.830895 1.109173 3.569735 5.387577 5.897503 14 H 4.481563 3.569735 1.109173 2.763261 4.913443 15 S 3.952150 1.780514 1.780514 4.462527 5.967752 16 O 4.617966 2.638933 2.638933 5.061805 6.542278 17 O 4.976334 2.644258 2.644258 5.391893 7.024067 18 H 2.966224 1.109556 3.358630 5.262017 5.908725 19 H 4.397110 3.358630 1.109556 3.002918 5.062288 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913443 2.763261 0.000000 14 H 5.897502 5.387576 4.281593 0.000000 15 S 5.967752 4.462527 2.430649 2.430649 0.000000 16 O 6.542278 5.061805 2.738852 2.738852 1.445820 17 O 7.024067 5.391893 3.335241 3.335241 1.446527 18 H 5.062288 3.002918 1.749666 4.366127 2.430596 19 H 5.908725 5.262017 4.366127 1.749666 2.430596 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.493025 2.713539 0.000000 19 H 3.493025 2.713539 3.737333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219404 0.6808986 0.6049096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2443794086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100774695780 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051429 0.000009679 0.000249459 2 6 0.000051429 -0.000009671 0.000249467 3 6 0.000048991 0.000021463 -0.000064639 4 6 0.000039358 -0.000009201 -0.000402058 5 6 0.000039358 0.000009186 -0.000402054 6 6 0.000048991 -0.000021466 -0.000064644 7 6 0.000047426 0.000031010 0.000497771 8 6 0.000047426 -0.000030992 0.000497773 9 1 0.000003865 0.000001903 -0.000005734 10 1 -0.000006734 0.000003368 -0.000056768 11 1 -0.000006735 -0.000003370 -0.000056767 12 1 0.000003865 -0.000001903 -0.000005737 13 1 0.000009613 -0.000039598 0.000049708 14 1 0.000009612 0.000039598 0.000049703 15 16 -0.000143448 0.000000001 0.000072720 16 8 -0.000836578 0.000000000 -0.000250684 17 8 0.000572099 -0.000000013 -0.000516140 18 1 0.000010016 0.000019791 0.000079313 19 1 0.000010017 -0.000019784 0.000079311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836578 RMS 0.000204481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021260421 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.07178 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735010 0.709980 -0.166332 2 6 0 0.735001 -0.709995 -0.166305 3 6 0 1.939239 -1.409519 -0.159022 4 6 0 3.147885 -0.697804 -0.144746 5 6 0 3.147893 0.697762 -0.144773 6 6 0 1.939256 1.409490 -0.159077 7 6 0 -0.613812 1.345015 -0.140787 8 6 0 -0.613828 -1.345013 -0.140735 9 1 0 1.944952 -2.497896 -0.158137 10 1 0 4.091343 -1.242408 -0.131000 11 1 0 4.091357 1.242355 -0.131048 12 1 0 1.944981 2.497867 -0.158234 13 1 0 -0.682473 2.134591 0.635291 14 1 0 -0.682498 -2.134558 0.635373 15 16 0 -1.741593 0.000013 0.157387 16 8 0 -2.128497 0.000043 1.550527 17 8 0 -2.774947 0.000000 -0.854890 18 1 0 -0.832815 1.878074 -1.089012 19 1 0 -0.832837 -1.878107 -1.088939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419975 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429338 1.395566 0.000000 6 C 1.392687 2.437724 2.819010 2.429338 1.402700 7 C 1.491054 2.458254 3.755777 4.280595 3.816985 8 C 2.458254 1.491054 2.553947 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398490 2.158764 1.089447 2.157439 11 H 3.398490 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907391 3.414598 2.165077 13 H 2.163648 3.277722 4.479400 4.827273 4.164695 14 H 3.277722 2.163648 2.833770 4.164695 4.827273 15 S 2.596615 2.596615 3.954165 4.948255 4.948255 16 O 3.413398 3.413398 4.632051 5.585799 5.585798 17 O 3.646639 3.646639 4.969358 6.005928 6.005928 18 H 2.161911 3.163470 4.399709 4.834539 4.258023 19 H 3.163470 2.161911 2.961204 4.258023 4.834539 6 7 8 9 10 6 C 0.000000 7 C 2.553947 0.000000 8 C 3.755777 2.690028 0.000000 9 H 3.907391 4.616875 2.806563 0.000000 10 H 3.415381 5.369668 4.706299 2.486761 0.000000 11 H 2.158764 4.706299 5.369668 4.312455 2.484762 12 H 1.088392 2.806563 4.616875 4.995764 4.312455 13 H 2.833770 1.109253 3.565750 5.384499 5.897511 14 H 4.479400 3.565750 1.109253 2.768604 4.916586 15 S 3.954165 1.780401 1.780401 4.464272 5.970755 16 O 4.632051 2.638894 2.638894 5.074664 6.561830 17 O 4.969358 2.643768 2.643768 5.385387 7.015235 18 H 2.961204 1.109615 3.366820 5.266084 5.907836 19 H 4.399709 3.366820 1.109615 2.994435 5.056610 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916586 2.768604 0.000000 14 H 5.897511 5.384499 4.269149 0.000000 15 S 5.970755 4.464272 2.430339 2.430339 0.000000 16 O 6.561830 5.074664 2.735862 2.735862 1.445868 17 O 7.015235 5.385387 3.339995 3.339995 1.446557 18 H 5.056610 2.994435 1.749750 4.370048 2.430330 19 H 5.907836 5.266084 4.370048 1.749750 2.430330 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.488977 2.711799 0.000000 19 H 3.488977 2.711799 3.756181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226019 0.6803074 0.6043360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2101808795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878013462 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047939 0.000009996 0.000232351 2 6 0.000047939 -0.000009986 0.000232342 3 6 0.000042976 0.000021086 -0.000060705 4 6 0.000030782 -0.000009086 -0.000375031 5 6 0.000030783 0.000009071 -0.000375033 6 6 0.000042975 -0.000021089 -0.000060696 7 6 0.000043273 0.000028351 0.000466560 8 6 0.000043273 -0.000028332 0.000466560 9 1 0.000003382 0.000001873 -0.000005381 10 1 -0.000007581 0.000003349 -0.000052865 11 1 -0.000007581 -0.000003351 -0.000052864 12 1 0.000003382 -0.000001873 -0.000005375 13 1 0.000009000 -0.000038770 0.000045012 14 1 0.000009003 0.000038775 0.000045017 15 16 -0.000130892 0.000000003 0.000067982 16 8 -0.000775087 0.000000000 -0.000247531 17 8 0.000547289 -0.000000013 -0.000472662 18 1 0.000009575 0.000017213 0.000076158 19 1 0.000009572 -0.000017216 0.000076161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775087 RMS 0.000191069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022904435 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.31607 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735924 0.709933 -0.160202 2 6 0 0.735916 -0.709948 -0.160174 3 6 0 1.940261 -1.409455 -0.160634 4 6 0 3.148976 -0.697818 -0.154627 5 6 0 3.148984 0.697775 -0.154654 6 6 0 1.940277 1.409426 -0.160688 7 6 0 -0.612425 1.345552 -0.128465 8 6 0 -0.612441 -1.345550 -0.128413 9 1 0 1.945933 -2.497836 -0.159844 10 1 0 4.092505 -1.242422 -0.147516 11 1 0 4.092520 1.242368 -0.147563 12 1 0 1.945962 2.497807 -0.159940 13 1 0 -0.679897 2.128230 0.654780 14 1 0 -0.679921 -2.128196 0.654863 15 16 0 -1.742441 0.000013 0.157956 16 8 0 -2.144142 0.000043 1.546951 17 8 0 -2.765037 -0.000001 -0.865223 18 1 0 -0.831118 1.887465 -1.071797 19 1 0 -0.831140 -1.887497 -1.071723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793673 2.413097 1.402660 0.000000 5 C 2.413097 2.793673 2.429293 1.395592 0.000000 6 C 1.392752 2.437669 2.818881 2.429293 1.402660 7 C 1.490995 2.458477 3.755969 4.280676 3.816871 8 C 2.458477 1.490995 2.553705 3.816871 4.280676 9 H 3.428397 2.158862 1.088396 2.165042 3.414570 10 H 3.883102 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883102 3.415341 2.157463 1.089446 12 H 2.158862 3.428397 3.907266 3.414570 2.165042 13 H 2.163403 3.274741 4.477202 4.827209 4.166739 14 H 3.274741 2.163403 2.836720 4.166739 4.827209 15 S 2.597596 2.597596 3.956058 4.950822 4.950822 16 O 3.422440 3.422441 4.645953 5.603524 5.603524 17 O 3.641125 3.641125 4.962141 5.997287 5.997287 18 H 2.161761 3.167523 4.402322 4.833843 4.254142 19 H 3.167523 2.161761 2.956226 4.254143 4.833843 6 7 8 9 10 6 C 0.000000 7 C 2.553705 0.000000 8 C 3.755969 2.691103 0.000000 9 H 3.907266 4.617122 2.806070 0.000000 10 H 3.415341 5.369762 4.706115 2.486763 0.000000 11 H 2.158756 4.706115 5.369762 4.312438 2.484790 12 H 1.088396 2.806070 4.617122 4.995644 4.312438 13 H 2.836720 1.109329 3.561613 5.381364 5.897524 14 H 4.477202 3.561613 1.109329 2.774075 4.919803 15 S 3.956058 1.780295 1.780295 4.465910 5.973571 16 O 4.645953 2.638859 2.638859 5.087363 6.581087 17 O 4.962141 2.643306 2.643306 5.378660 7.006041 18 H 2.956226 1.109671 3.374934 5.270155 5.906992 19 H 4.402322 3.374934 1.109671 2.985996 5.050997 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919803 2.774075 0.000000 14 H 5.897524 5.381364 4.256426 0.000000 15 S 5.973571 4.465910 2.430049 2.430049 0.000000 16 O 6.581087 5.087363 2.732977 2.732977 1.445915 17 O 7.006041 5.378660 3.344785 3.344785 1.446582 18 H 5.050997 2.985997 1.749830 4.373757 2.430077 19 H 5.906992 5.270156 4.373757 1.749830 2.430077 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 3.484858 2.710211 0.000000 19 H 3.484858 2.710211 3.774962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232163 0.6797530 0.6037979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1780902822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974375438 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044555 0.000010233 0.000215633 2 6 0.000044555 -0.000010227 0.000215637 3 6 0.000037467 0.000020733 -0.000056755 4 6 0.000022921 -0.000009041 -0.000348511 5 6 0.000022921 0.000009028 -0.000348520 6 6 0.000037469 -0.000020737 -0.000056770 7 6 0.000039232 0.000025842 0.000435612 8 6 0.000039232 -0.000025828 0.000435613 9 1 0.000002935 0.000001845 -0.000005017 10 1 -0.000008345 0.000003333 -0.000049040 11 1 -0.000008345 -0.000003334 -0.000049044 12 1 0.000002935 -0.000001845 -0.000005026 13 1 0.000008397 -0.000037889 0.000040381 14 1 0.000008394 0.000037886 0.000040370 15 16 -0.000119211 0.000000001 0.000063360 16 8 -0.000715012 -0.000000005 -0.000243403 17 8 0.000521599 -0.000000008 -0.000430471 18 1 0.000009148 0.000014683 0.000072977 19 1 0.000009152 -0.000014671 0.000072974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715012 RMS 0.000177902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024751932 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.56035 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736818 0.709888 -0.154087 2 6 0 0.736809 -0.709903 -0.154059 3 6 0 1.941207 -1.409394 -0.162251 4 6 0 3.149934 -0.697830 -0.164494 5 6 0 3.149943 0.697787 -0.164521 6 6 0 1.941223 1.409365 -0.162306 7 6 0 -0.611049 1.346059 -0.116109 8 6 0 -0.611065 -1.346056 -0.116057 9 1 0 1.946839 -2.497780 -0.161554 10 1 0 4.093489 -1.242435 -0.163997 11 1 0 4.093503 1.242381 -0.164046 12 1 0 1.946868 2.497751 -0.161652 13 1 0 -0.677328 2.121729 0.674279 14 1 0 -0.677353 -2.121695 0.674361 15 16 0 -1.743230 0.000013 0.158522 16 8 0 -2.159694 0.000042 1.543212 17 8 0 -2.754943 -0.000001 -0.875450 18 1 0 -0.829452 1.896817 -1.054432 19 1 0 -0.829474 -1.896848 -1.054359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437618 1.392813 0.000000 4 C 2.793727 2.413178 1.402623 0.000000 5 C 2.413178 2.793727 2.429251 1.395617 0.000000 6 C 1.392813 2.437618 2.818760 2.429251 1.402623 7 C 1.490939 2.458687 3.756150 4.280750 3.816760 8 C 2.458687 1.490939 2.553475 3.816760 4.280750 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907150 3.414545 2.165009 13 H 2.163168 3.271708 4.474969 4.827152 4.168837 14 H 3.271708 2.163168 2.839745 4.168837 4.827152 15 S 2.598516 2.598516 3.957828 4.953220 4.953220 16 O 3.431397 3.431397 4.659668 5.620982 5.620982 17 O 3.635478 3.635478 4.954681 5.988322 5.988322 18 H 2.161625 3.171566 4.404948 4.833187 4.250317 19 H 3.171566 2.161625 2.951294 4.250317 4.833187 6 7 8 9 10 6 C 0.000000 7 C 2.553475 0.000000 8 C 3.756150 2.692116 0.000000 9 H 3.907150 4.617354 2.805603 0.000000 10 H 3.415303 5.369848 4.705939 2.486765 0.000000 11 H 2.158749 4.705939 5.369848 4.312421 2.484816 12 H 1.088400 2.805603 4.617354 4.995531 4.312421 13 H 2.839745 1.109401 3.557325 5.378172 5.897542 14 H 4.474969 3.557325 1.109401 2.779673 4.923096 15 S 3.957828 1.780196 1.780196 4.467441 5.976202 16 O 4.659668 2.638827 2.638827 5.099898 6.600046 17 O 4.954681 2.642869 2.642869 5.371714 6.996487 18 H 2.951294 1.109723 3.382968 5.274230 5.906193 19 H 4.404948 3.382967 1.109723 2.977605 5.045449 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923096 2.779673 0.000000 14 H 5.897543 5.378173 4.243425 0.000000 15 S 5.976202 4.467442 2.429780 2.429780 0.000000 16 O 6.600046 5.099898 2.730202 2.730203 1.445963 17 O 6.996487 5.371713 3.349609 3.349609 1.446603 18 H 5.045449 2.977605 1.749906 4.377248 2.429838 19 H 5.906193 5.274230 4.377248 1.749906 2.429838 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.480669 2.708777 0.000000 19 H 3.480669 2.708777 3.793665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237849 0.6792353 0.6032955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1481039877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101063894016 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041332 0.000010483 0.000199301 2 6 0.000041331 -0.000010473 0.000199295 3 6 0.000032356 0.000020403 -0.000052821 4 6 0.000015808 -0.000008975 -0.000322491 5 6 0.000015810 0.000008961 -0.000322476 6 6 0.000032352 -0.000020405 -0.000052817 7 6 0.000035281 0.000023472 0.000404918 8 6 0.000035281 -0.000023452 0.000404923 9 1 0.000002522 0.000001819 -0.000004671 10 1 -0.000009030 0.000003315 -0.000045299 11 1 -0.000009031 -0.000003318 -0.000045293 12 1 0.000002522 -0.000001819 -0.000004666 13 1 0.000007797 -0.000036943 0.000035784 14 1 0.000007799 0.000036947 0.000035791 15 16 -0.000108458 0.000000002 0.000058834 16 8 -0.000656296 0.000000004 -0.000238376 17 8 0.000495130 -0.000000013 -0.000389456 18 1 0.000008749 0.000012174 0.000069761 19 1 0.000008746 -0.000012182 0.000069761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656296 RMS 0.000164972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026856567 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.80463 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737690 0.709847 -0.147986 2 6 0 0.737681 -0.709861 -0.147959 3 6 0 1.942077 -1.409338 -0.163875 4 6 0 3.150761 -0.697842 -0.174347 5 6 0 3.150769 0.697799 -0.174374 6 6 0 1.942093 1.409309 -0.163929 7 6 0 -0.609684 1.346534 -0.103721 8 6 0 -0.609700 -1.346531 -0.103668 9 1 0 1.947671 -2.497727 -0.163270 10 1 0 4.094294 -1.242448 -0.180447 11 1 0 4.094309 1.242393 -0.180495 12 1 0 1.947700 2.497698 -0.163366 13 1 0 -0.674770 2.115091 0.693780 14 1 0 -0.674795 -2.115056 0.693862 15 16 0 -1.743961 0.000013 0.159084 16 8 0 -2.175148 0.000043 1.539310 17 8 0 -2.744665 -0.000001 -0.885570 18 1 0 -0.827814 1.906124 -1.036923 19 1 0 -0.827836 -1.906155 -1.036849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419708 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413253 1.402588 0.000000 5 C 2.413253 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818647 2.429212 1.402588 7 C 1.490888 2.458884 3.756319 4.280818 3.816655 8 C 2.458884 1.490888 2.553259 3.816655 4.280818 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883207 3.398757 2.158742 1.089444 2.157506 11 H 3.398757 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907040 3.414521 2.164979 13 H 2.162944 3.268623 4.472702 4.827103 4.170990 14 H 3.268623 2.162944 2.842845 4.170990 4.827103 15 S 2.599374 2.599374 3.959476 4.955449 4.955449 16 O 3.440264 3.440264 4.673194 5.638171 5.638171 17 O 3.629698 3.629698 4.946982 5.979036 5.979036 18 H 2.161502 3.175597 4.407584 4.832570 4.246547 19 H 3.175597 2.161502 2.946409 4.246547 4.832570 6 7 8 9 10 6 C 0.000000 7 C 2.553259 0.000000 8 C 3.756319 2.693065 0.000000 9 H 3.907040 4.617571 2.805165 0.000000 10 H 3.415268 5.369928 4.705772 2.486767 0.000000 11 H 2.158742 4.705772 5.369928 4.312406 2.484840 12 H 1.088404 2.805165 4.617571 4.995426 4.312406 13 H 2.842845 1.109470 3.552884 5.374926 5.897569 14 H 4.472701 3.552884 1.109470 2.785398 4.926467 15 S 3.959476 1.780104 1.780104 4.468867 5.978646 16 O 4.673193 2.638801 2.638801 5.112267 6.618705 17 O 4.946982 2.642459 2.642459 5.364548 6.986576 18 H 2.946410 1.109770 3.390915 5.278305 5.905438 19 H 4.407584 3.390915 1.109770 2.969265 5.039970 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926467 2.785398 0.000000 14 H 5.897568 5.374926 4.230147 0.000000 15 S 5.978646 4.468867 2.429531 2.429531 0.000000 16 O 6.618705 5.112267 2.727542 2.727542 1.446010 17 O 6.986576 5.364548 3.354463 3.354464 1.446621 18 H 5.039970 2.969266 1.749978 4.380517 2.429613 19 H 5.905439 5.278305 4.380517 1.749978 2.429613 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 3.476412 2.707498 0.000000 19 H 3.476412 2.707498 3.812280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243089 0.6787543 0.6028285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1202218961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101146674981 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038245 0.000010703 0.000183312 2 6 0.000038246 -0.000010699 0.000183309 3 6 0.000027656 0.000020094 -0.000048890 4 6 0.000009406 -0.000008917 -0.000296896 5 6 0.000009406 0.000008906 -0.000296917 6 6 0.000027658 -0.000020097 -0.000048890 7 6 0.000031447 0.000021254 0.000374480 8 6 0.000031447 -0.000021243 0.000374481 9 1 0.000002143 0.000001794 -0.000004309 10 1 -0.000009637 0.000003301 -0.000041619 11 1 -0.000009636 -0.000003302 -0.000041625 12 1 0.000002143 -0.000001794 -0.000004316 13 1 0.000007202 -0.000035942 0.000031259 14 1 0.000007202 0.000035941 0.000031249 15 16 -0.000098598 0.000000003 0.000054355 16 8 -0.000598919 -0.000000007 -0.000232385 17 8 0.000467864 -0.000000007 -0.000349618 18 1 0.000008363 0.000009720 0.000066509 19 1 0.000008364 -0.000009708 0.000066510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598919 RMS 0.000152265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029265177 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.04891 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738540 0.709808 -0.141899 2 6 0 0.738532 -0.709822 -0.141871 3 6 0 1.942871 -1.409285 -0.165503 4 6 0 3.151455 -0.697854 -0.184185 5 6 0 3.151463 0.697810 -0.184213 6 6 0 1.942887 1.409256 -0.165558 7 6 0 -0.608330 1.346976 -0.091302 8 6 0 -0.608346 -1.346973 -0.091250 9 1 0 1.948429 -2.497679 -0.164988 10 1 0 4.094922 -1.242459 -0.196864 11 1 0 4.094936 1.242404 -0.196913 12 1 0 1.948458 2.497650 -0.165086 13 1 0 -0.672224 2.108316 0.713277 14 1 0 -0.672248 -2.108280 0.713358 15 16 0 -1.744633 0.000013 0.159643 16 8 0 -2.190504 0.000042 1.535245 17 8 0 -2.734206 -0.000001 -0.895580 18 1 0 -0.826204 1.915384 -1.019272 19 1 0 -0.826226 -1.915413 -1.019199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818542 2.429176 1.402554 7 C 1.490839 2.459068 3.756476 4.280880 3.816555 8 C 2.459068 1.490839 2.553058 3.816555 4.280880 9 H 3.428168 2.158892 1.088408 2.164950 3.414499 10 H 3.883254 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883254 3.415234 2.157526 1.089443 12 H 2.158892 3.428168 3.906939 3.414499 2.164950 13 H 2.162731 3.265488 4.470402 4.827063 4.173199 14 H 3.265488 2.162731 2.846022 4.173199 4.827063 15 S 2.600170 2.600170 3.961001 4.957510 4.957510 16 O 3.449040 3.449040 4.686527 5.655088 5.655088 17 O 3.623786 3.623786 4.939042 5.969429 5.969429 18 H 2.161393 3.179612 4.410229 4.831992 4.242834 19 H 3.179612 2.161393 2.941574 4.242834 4.831992 6 7 8 9 10 6 C 0.000000 7 C 2.553058 0.000000 8 C 3.756476 2.693949 0.000000 9 H 3.906939 4.617772 2.804756 0.000000 10 H 3.415234 5.369999 4.705614 2.486770 0.000000 11 H 2.158735 4.705614 5.369999 4.312392 2.484863 12 H 1.088408 2.804756 4.617772 4.995328 4.312392 13 H 2.846022 1.109535 3.548290 5.371625 5.897603 14 H 4.470402 3.548290 1.109535 2.791249 4.929915 15 S 3.961001 1.780019 1.780019 4.470185 5.980905 16 O 4.686527 2.638780 2.638780 5.124468 6.637062 17 O 4.939042 2.642075 2.642075 5.357166 6.976309 18 H 2.941574 1.109813 3.398773 5.282377 5.904727 19 H 4.410229 3.398772 1.109813 2.960983 5.034560 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929915 2.791250 0.000000 14 H 5.897603 5.371625 4.216596 0.000000 15 S 5.980906 4.470185 2.429302 2.429302 0.000000 16 O 6.637062 5.124468 2.724999 2.725000 1.446057 17 O 6.976309 5.357165 3.359344 3.359344 1.446634 18 H 5.034560 2.960982 1.750046 4.383558 2.429403 19 H 5.904727 5.282376 4.383558 1.750046 2.429403 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.472090 2.706376 0.000000 19 H 3.472090 2.706376 3.830797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247891 0.6783098 0.6023970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0944421744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101222817371 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035334 0.000010969 0.000167637 2 6 0.000035333 -0.000010960 0.000167646 3 6 0.000023303 0.000019809 -0.000044955 4 6 0.000003727 -0.000008808 -0.000271771 5 6 0.000003727 0.000008797 -0.000271748 6 6 0.000023301 -0.000019810 -0.000044956 7 6 0.000027699 0.000019180 0.000344274 8 6 0.000027698 -0.000019164 0.000344275 9 1 0.000001799 0.000001771 -0.000003962 10 1 -0.000010168 0.000003286 -0.000038021 11 1 -0.000010170 -0.000003288 -0.000038014 12 1 0.000001798 -0.000001771 -0.000003955 13 1 0.000006615 -0.000034877 0.000026770 14 1 0.000006615 0.000034880 0.000026776 15 16 -0.000089573 -0.000000002 0.000049947 16 8 -0.000542834 0.000000005 -0.000225471 17 8 0.000439804 -0.000000009 -0.000310922 18 1 0.000007997 0.000007291 0.000063226 19 1 0.000007995 -0.000007297 0.000063226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542834 RMS 0.000139770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032054141 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.29320 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739368 0.709772 -0.135824 2 6 0 0.739360 -0.709786 -0.135796 3 6 0 1.943589 -1.409237 -0.167135 4 6 0 3.152017 -0.697864 -0.194010 5 6 0 3.152025 0.697820 -0.194037 6 6 0 1.943605 1.409208 -0.167189 7 6 0 -0.606988 1.347385 -0.078855 8 6 0 -0.607003 -1.347381 -0.078803 9 1 0 1.949112 -2.497634 -0.166710 10 1 0 4.095372 -1.242470 -0.213253 11 1 0 4.095386 1.242414 -0.213300 12 1 0 1.949141 2.497605 -0.166806 13 1 0 -0.669690 2.101405 0.732763 14 1 0 -0.669715 -2.101369 0.732845 15 16 0 -1.745246 0.000013 0.160198 16 8 0 -2.205757 0.000043 1.531018 17 8 0 -2.723566 -0.000002 -0.905479 18 1 0 -0.824621 1.924588 -1.001484 19 1 0 -0.824643 -1.924617 -1.001409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413388 1.402524 0.000000 5 C 2.413388 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818445 2.429142 1.402524 7 C 1.490795 2.459237 3.756620 4.280937 3.816461 8 C 2.459237 1.490795 2.552870 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906846 3.414479 2.164924 13 H 2.162529 3.262302 4.468070 4.827035 4.175466 14 H 3.262302 2.162529 2.849274 4.175466 4.827034 15 S 2.600903 2.600903 3.962402 4.959403 4.959403 16 O 3.457722 3.457722 4.699666 5.671731 5.671731 17 O 3.617743 3.617743 4.930865 5.959503 5.959503 18 H 2.161298 3.183611 4.412880 4.831451 4.239179 19 H 3.183611 2.161298 2.936790 4.239179 4.831451 6 7 8 9 10 6 C 0.000000 7 C 2.552870 0.000000 8 C 3.756620 2.694766 0.000000 9 H 3.906846 4.617958 2.804378 0.000000 10 H 3.415204 5.370065 4.705467 2.486772 0.000000 11 H 2.158729 4.705467 5.370065 4.312380 2.484883 12 H 1.088411 2.804378 4.617958 4.995238 4.312380 13 H 2.849274 1.109596 3.543543 5.368271 5.897649 14 H 4.468070 3.543543 1.109596 2.797227 4.933443 15 S 3.962402 1.779941 1.779941 4.471397 5.982980 16 O 4.699666 2.638766 2.638766 5.136497 6.655114 17 O 4.930865 2.641716 2.641716 5.349567 6.965688 18 H 2.936790 1.109852 3.406534 5.286443 5.904057 19 H 4.412880 3.406535 1.109852 2.952759 5.029221 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933443 2.797226 0.000000 14 H 5.897649 5.368271 4.202774 0.000000 15 S 5.982980 4.471397 2.429094 2.429094 0.000000 16 O 6.655114 5.136497 2.722579 2.722579 1.446104 17 O 6.965689 5.349567 3.364246 3.364246 1.446644 18 H 5.029221 2.952760 1.750109 4.386368 2.429206 19 H 5.904057 5.286444 4.386368 1.750109 2.429206 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.467705 2.705412 0.000000 19 H 3.467705 2.705412 3.849205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252266 0.6779017 0.6020008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707619097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292413338 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032550 0.000011190 0.000152287 2 6 0.000032550 -0.000011187 0.000152279 3 6 0.000019368 0.000019546 -0.000041047 4 6 -0.000001288 -0.000008726 -0.000247010 5 6 -0.000001289 0.000008716 -0.000247031 6 6 0.000019370 -0.000019549 -0.000041045 7 6 0.000024047 0.000017253 0.000314284 8 6 0.000024047 -0.000017244 0.000314284 9 1 0.000001485 0.000001751 -0.000003601 10 1 -0.000010630 0.000003273 -0.000034466 11 1 -0.000010628 -0.000003274 -0.000034472 12 1 0.000001485 -0.000001751 -0.000003606 13 1 0.000006032 -0.000033758 0.000022351 14 1 0.000006033 0.000033758 0.000022343 15 16 -0.000081425 0.000000008 0.000045680 16 8 -0.000487971 -0.000000009 -0.000217722 17 8 0.000410978 -0.000000009 -0.000273323 18 1 0.000007644 0.000004919 0.000059906 19 1 0.000007645 -0.000004908 0.000059907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487971 RMS 0.000127481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035328390 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.53748 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740175 0.709739 -0.129760 2 6 0 0.740166 -0.709753 -0.129732 3 6 0 1.944229 -1.409193 -0.168769 4 6 0 3.152447 -0.697874 -0.203820 5 6 0 3.152455 0.697829 -0.203847 6 6 0 1.944246 1.409164 -0.168824 7 6 0 -0.605657 1.347760 -0.066383 8 6 0 -0.605673 -1.347755 -0.066331 9 1 0 1.949720 -2.497593 -0.168432 10 1 0 4.095645 -1.242479 -0.229611 11 1 0 4.095660 1.242423 -0.229659 12 1 0 1.949749 2.497563 -0.168529 13 1 0 -0.667172 2.094361 0.752233 14 1 0 -0.667196 -2.094324 0.752313 15 16 0 -1.745800 0.000013 0.160749 16 8 0 -2.220906 0.000042 1.526628 17 8 0 -2.712747 -0.000002 -0.915265 18 1 0 -0.823064 1.933734 -0.983561 19 1 0 -0.823087 -1.933762 -0.983487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793907 2.413448 1.402495 0.000000 5 C 2.413448 2.793907 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459393 3.756753 4.280987 3.816374 8 C 2.459393 1.490754 2.552698 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157560 11 H 3.398972 3.883338 3.415176 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 H 2.162339 3.259067 4.465708 4.827018 4.177791 14 H 3.259067 2.162339 2.852603 4.177791 4.827018 15 S 2.601572 2.601572 3.963681 4.961128 4.961128 16 O 3.466307 3.466307 4.712607 5.688098 5.688098 17 O 3.611568 3.611568 4.922450 5.949259 5.949259 18 H 2.161216 3.187591 4.415536 4.830946 4.235584 19 H 3.187591 2.161216 2.932060 4.235584 4.830946 6 7 8 9 10 6 C 0.000000 7 C 2.552698 0.000000 8 C 3.756753 2.695515 0.000000 9 H 3.906760 4.618127 2.804030 0.000000 10 H 3.415176 5.370123 4.705330 2.486774 0.000000 11 H 2.158723 4.705330 5.370123 4.312368 2.484902 12 H 1.088414 2.804030 4.618127 4.995156 4.312368 13 H 2.852603 1.109653 3.538643 5.364866 5.897707 14 H 4.465709 3.538643 1.109653 2.803328 4.937051 15 S 3.963681 1.779870 1.779870 4.472501 5.984869 16 O 4.712607 2.638760 2.638760 5.148352 6.672859 17 O 4.922449 2.641381 2.641381 5.341753 6.954717 18 H 2.932060 1.109886 3.414197 5.290503 5.903429 19 H 4.415536 3.414197 1.109886 2.944601 5.023955 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937051 2.803329 0.000000 14 H 5.897707 5.364866 4.188686 0.000000 15 S 5.984869 4.472501 2.428906 2.428906 0.000000 16 O 6.672859 5.148352 2.720285 2.720285 1.446150 17 O 6.954717 5.341753 3.369167 3.369167 1.446649 18 H 5.023955 2.944601 1.750167 4.388941 2.429025 19 H 5.903428 5.290503 4.388941 1.750167 2.429025 16 17 18 19 16 O 0.000000 17 O 2.490933 0.000000 18 H 3.463260 2.704607 0.000000 19 H 3.463260 2.704607 3.867495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256223 0.6775300 0.6016399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0491833612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355548057 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029906 0.000011404 0.000137192 2 6 0.000029906 -0.000011397 0.000137196 3 6 0.000015818 0.000019305 -0.000037136 4 6 -0.000005643 -0.000008642 -0.000222658 5 6 -0.000005643 0.000008634 -0.000222640 6 6 0.000015816 -0.000019306 -0.000037135 7 6 0.000020491 0.000015493 0.000284493 8 6 0.000020491 -0.000015480 0.000284495 9 1 0.000001205 0.000001731 -0.000003262 10 1 -0.000011018 0.000003260 -0.000030986 11 1 -0.000011019 -0.000003262 -0.000030981 12 1 0.000001204 -0.000001732 -0.000003257 13 1 0.000005460 -0.000032577 0.000017974 14 1 0.000005461 0.000032579 0.000017979 15 16 -0.000074011 -0.000000008 0.000041493 16 8 -0.000434340 0.000000008 -0.000208994 17 8 0.000381304 -0.000000005 -0.000236873 18 1 0.000007306 0.000002577 0.000056551 19 1 0.000007305 -0.000002583 0.000056550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434340 RMS 0.000115382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039207783 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.78176 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740958 0.709710 -0.123705 2 6 0 0.740950 -0.709723 -0.123678 3 6 0 1.944794 -1.409153 -0.170406 4 6 0 3.152746 -0.697883 -0.213617 5 6 0 3.152754 0.697838 -0.213644 6 6 0 1.944810 1.409123 -0.170460 7 6 0 -0.604338 1.348100 -0.053887 8 6 0 -0.604354 -1.348095 -0.053834 9 1 0 1.950254 -2.497555 -0.170156 10 1 0 4.095742 -1.242488 -0.245942 11 1 0 4.095757 1.242431 -0.245989 12 1 0 1.950283 2.497526 -0.170252 13 1 0 -0.664670 2.087185 0.771679 14 1 0 -0.664694 -2.087147 0.771760 15 16 0 -1.746296 0.000013 0.161296 16 8 0 -2.235947 0.000043 1.522076 17 8 0 -2.701752 -0.000002 -0.924937 18 1 0 -0.821533 1.942815 -0.965509 19 1 0 -0.821555 -1.942843 -0.965433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490718 2.459534 3.756872 4.281032 3.816295 8 C 2.459534 1.490718 2.552542 3.816295 4.281032 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399031 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906683 3.414445 2.164878 13 H 2.162161 3.255784 4.463318 4.827015 4.180176 14 H 3.255784 2.162161 2.856008 4.180176 4.827015 15 S 2.602178 2.602178 3.964835 4.962684 4.962684 16 O 3.474794 3.474794 4.725349 5.704186 5.704186 17 O 3.605263 3.605263 4.913798 5.938700 5.938700 18 H 2.161148 3.191550 4.418194 4.830478 4.232047 19 H 3.191550 2.161148 2.927385 4.232047 4.830478 6 7 8 9 10 6 C 0.000000 7 C 2.552542 0.000000 8 C 3.756872 2.696194 0.000000 9 H 3.906683 4.618281 2.803714 0.000000 10 H 3.415150 5.370175 4.705206 2.486776 0.000000 11 H 2.158718 4.705206 5.370175 4.312357 2.484919 12 H 1.088416 2.803714 4.618281 4.995081 4.312357 13 H 2.856007 1.109706 3.533590 5.361411 5.897779 14 H 4.463317 3.533590 1.109706 2.809554 4.940741 15 S 3.964835 1.779806 1.779806 4.473499 5.986574 16 O 4.725349 2.638762 2.638762 5.160032 6.690296 17 O 4.913798 2.641070 2.641070 5.333725 6.943395 18 H 2.927385 1.109916 3.421754 5.294551 5.902840 19 H 4.418194 3.421754 1.109916 2.936511 5.018763 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940740 2.809554 0.000000 14 H 5.897779 5.361410 4.174333 0.000000 15 S 5.986574 4.473499 2.428738 2.428738 0.000000 16 O 6.690295 5.160031 2.718120 2.718119 1.446195 17 O 6.943395 5.333726 3.374102 3.374102 1.446651 18 H 5.018763 2.936512 1.750220 4.391275 2.428859 19 H 5.902840 5.294552 4.391275 1.750220 2.428859 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.458759 2.703962 0.000000 19 H 3.458759 2.703962 3.885658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259771 0.6771946 0.6013143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0297034555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412299487 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027397 0.000011604 0.000122341 2 6 0.000027397 -0.000011601 0.000122340 3 6 0.000012644 0.000019091 -0.000033236 4 6 -0.000009355 -0.000008568 -0.000198620 5 6 -0.000009355 0.000008559 -0.000198637 6 6 0.000012647 -0.000019092 -0.000033235 7 6 0.000017027 0.000013886 0.000254892 8 6 0.000017027 -0.000013877 0.000254894 9 1 0.000000955 0.000001714 -0.000002906 10 1 -0.000011338 0.000003250 -0.000027548 11 1 -0.000011337 -0.000003251 -0.000027552 12 1 0.000000956 -0.000001714 -0.000002910 13 1 0.000004894 -0.000031340 0.000013664 14 1 0.000004894 0.000031339 0.000013656 15 16 -0.000067365 0.000000012 0.000037376 16 8 -0.000381880 -0.000000012 -0.000199349 17 8 0.000350830 -0.000000009 -0.000201484 18 1 0.000006980 0.000000295 0.000053157 19 1 0.000006982 -0.000000285 0.000053157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381880 RMS 0.000103469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043906096 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.02605 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741720 0.709683 -0.117659 2 6 0 0.741711 -0.709696 -0.117632 3 6 0 1.945281 -1.409117 -0.172043 4 6 0 3.152913 -0.697891 -0.223399 5 6 0 3.152921 0.697845 -0.223426 6 6 0 1.945297 1.409088 -0.172098 7 6 0 -0.603032 1.348405 -0.041369 8 6 0 -0.603047 -1.348399 -0.041317 9 1 0 1.950713 -2.497522 -0.171879 10 1 0 4.095663 -1.242496 -0.262245 11 1 0 4.095677 1.242438 -0.262293 12 1 0 1.950742 2.497492 -0.171976 13 1 0 -0.662185 2.079879 0.791097 14 1 0 -0.662210 -2.079841 0.791177 15 16 0 -1.746733 0.000013 0.161839 16 8 0 -2.250879 0.000042 1.517363 17 8 0 -2.690582 -0.000002 -0.934493 18 1 0 -0.820026 1.951828 -0.947330 19 1 0 -0.820048 -1.951855 -0.947255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393100 0.000000 4 C 2.793976 2.413549 1.402447 0.000000 5 C 2.413549 2.793976 2.429059 1.395736 0.000000 6 C 1.393100 2.437382 2.818204 2.429059 1.402447 7 C 1.490685 2.459660 3.756980 4.281072 3.816223 8 C 2.459660 1.490685 2.552401 3.816223 4.281072 9 H 3.427939 2.158923 1.088419 2.164859 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164859 13 H 2.161996 3.252452 4.460898 4.827027 4.182621 14 H 3.252453 2.161996 2.859488 4.182621 4.827027 15 S 2.602720 2.602720 3.965866 4.964073 4.964073 16 O 3.483179 3.483178 4.737888 5.719994 5.719994 17 O 3.598828 3.598828 4.904912 5.927828 5.927828 18 H 2.161094 3.195487 4.420853 4.830045 4.228572 19 H 3.195486 2.161094 2.922766 4.228572 4.830044 6 7 8 9 10 6 C 0.000000 7 C 2.552401 0.000000 8 C 3.756980 2.696804 0.000000 9 H 3.906613 4.618419 2.803430 0.000000 10 H 3.415127 5.370221 4.705093 2.486778 0.000000 11 H 2.158713 4.705093 5.370221 4.312348 2.484934 12 H 1.088419 2.803430 4.618419 4.995014 4.312348 13 H 2.859488 1.109754 3.528385 5.357906 5.897866 14 H 4.460899 3.528385 1.109754 2.815901 4.944512 15 S 3.965866 1.779749 1.779749 4.474389 5.988094 16 O 4.737888 2.638774 2.638774 5.171531 6.707421 17 O 4.904911 2.640783 2.640783 5.325486 6.931726 18 H 2.922766 1.109942 3.429204 5.298588 5.902291 19 H 4.420853 3.429204 1.109942 2.928494 5.013646 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944512 2.815901 0.000000 14 H 5.897866 5.357907 4.159720 0.000000 15 S 5.988094 4.474389 2.428591 2.428591 0.000000 16 O 6.707421 5.171532 2.716087 2.716087 1.446239 17 O 6.931726 5.325486 3.379047 3.379047 1.446649 18 H 5.013646 2.928494 1.750268 4.393366 2.428708 19 H 5.902291 5.298587 4.393366 1.750268 2.428708 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.454203 2.703477 0.000000 19 H 3.454203 2.703477 3.903683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262918 0.6768955 0.6010238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0123205951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101462738335 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025020 0.000011782 0.000107714 2 6 0.000025018 -0.000011776 0.000107714 3 6 0.000009857 0.000018895 -0.000029360 4 6 -0.000012439 -0.000008494 -0.000174928 5 6 -0.000012439 0.000008488 -0.000174914 6 6 0.000009854 -0.000018896 -0.000029355 7 6 0.000013648 0.000012434 0.000225461 8 6 0.000013647 -0.000012425 0.000225456 9 1 0.000000737 0.000001699 -0.000002564 10 1 -0.000011590 0.000003240 -0.000024166 11 1 -0.000011592 -0.000003241 -0.000024163 12 1 0.000000736 -0.000001699 -0.000002561 13 1 0.000004337 -0.000030040 0.000009395 14 1 0.000004339 0.000030041 0.000009401 15 16 -0.000061496 -0.000000012 0.000033344 16 8 -0.000330540 0.000000009 -0.000188807 17 8 0.000319567 0.000000000 -0.000167120 18 1 0.000006668 -0.000001955 0.000049726 19 1 0.000006666 0.000001950 0.000049726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330540 RMS 0.000091742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049715583 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.27033 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742458 0.709660 -0.111621 2 6 0 0.742450 -0.709673 -0.111593 3 6 0 1.945691 -1.409085 -0.173681 4 6 0 3.152949 -0.697898 -0.233169 5 6 0 3.152957 0.697852 -0.233195 6 6 0 1.945707 1.409056 -0.173735 7 6 0 -0.601738 1.348674 -0.028833 8 6 0 -0.601753 -1.348668 -0.028781 9 1 0 1.951097 -2.497492 -0.173602 10 1 0 4.095408 -1.242503 -0.278523 11 1 0 4.095422 1.242444 -0.278571 12 1 0 1.951126 2.497463 -0.173698 13 1 0 -0.659721 2.072446 0.810479 14 1 0 -0.659745 -2.072407 0.810560 15 16 0 -1.747112 0.000013 0.162378 16 8 0 -2.265698 0.000043 1.512488 17 8 0 -2.679239 -0.000003 -0.943931 18 1 0 -0.818542 1.960767 -0.929030 19 1 0 -0.818565 -1.960794 -0.928954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429037 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429037 1.402426 7 C 1.490656 2.459772 3.757074 4.281107 3.816159 8 C 2.459772 1.490656 2.552277 3.816159 4.281107 9 H 3.427896 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427896 3.906552 3.414417 2.164841 13 H 2.161842 3.249075 4.458453 4.827055 4.185127 14 H 3.249074 2.161842 2.863045 4.185127 4.827055 15 S 2.603197 2.603197 3.966773 4.965293 4.965293 16 O 3.491460 3.491460 4.750222 5.735519 5.735519 17 O 3.592265 3.592265 4.895791 5.916642 5.916642 18 H 2.161053 3.199398 4.423510 4.829645 4.225157 19 H 3.199398 2.161053 2.918207 4.225157 4.829645 6 7 8 9 10 6 C 0.000000 7 C 2.552277 0.000000 8 C 3.757074 2.697341 0.000000 9 H 3.906552 4.618540 2.803180 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803180 4.618540 4.994955 4.312340 13 H 2.863044 1.109799 3.523029 5.354356 5.897971 14 H 4.458453 3.523029 1.109799 2.822369 4.948365 15 S 3.966773 1.779699 1.779699 4.475172 5.989430 16 O 4.750221 2.638795 2.638795 5.182851 6.724233 17 O 4.895791 2.640519 2.640519 5.317036 6.919711 18 H 2.918207 1.109963 3.436540 5.302608 5.901779 19 H 4.423511 3.436540 1.109963 2.920553 5.008606 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948365 2.822369 0.000000 14 H 5.897971 5.354355 4.144853 0.000000 15 S 5.989430 4.475172 2.428463 2.428463 0.000000 16 O 6.724233 5.182850 2.714191 2.714191 1.446281 17 O 6.919711 5.317036 3.383999 3.383999 1.446644 18 H 5.008606 2.920553 1.750311 4.395211 2.428574 19 H 5.901780 5.302609 4.395211 1.750311 2.428574 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.449596 2.703152 0.000000 19 H 3.449596 2.703152 3.921562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265670 0.6766325 0.6007686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9970365860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506927971 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022782 0.000011957 0.000093288 2 6 0.000022784 -0.000011956 0.000093290 3 6 0.000007421 0.000018722 -0.000025492 4 6 -0.000014895 -0.000008418 -0.000151495 5 6 -0.000014896 0.000008411 -0.000151509 6 6 0.000007423 -0.000018723 -0.000025499 7 6 0.000010363 0.000011161 0.000196168 8 6 0.000010364 -0.000011154 0.000196171 9 1 0.000000546 0.000001686 -0.000002227 10 1 -0.000011781 0.000003232 -0.000020817 11 1 -0.000011779 -0.000003232 -0.000020819 12 1 0.000000548 -0.000001686 -0.000002230 13 1 0.000003793 -0.000028685 0.000005197 14 1 0.000003792 0.000028684 0.000005189 15 16 -0.000056311 0.000000015 0.000029297 16 8 -0.000280329 -0.000000014 -0.000177230 17 8 0.000287458 -0.000000009 -0.000133793 18 1 0.000006358 -0.000004144 0.000046255 19 1 0.000006359 0.000004152 0.000046254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287458 RMS 0.000080199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057084755 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51462 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743174 0.709639 -0.105588 2 6 0 0.743166 -0.709652 -0.105561 3 6 0 1.946024 -1.409058 -0.175317 4 6 0 3.152854 -0.697904 -0.242924 5 6 0 3.152862 0.697858 -0.242951 6 6 0 1.946040 1.409028 -0.175372 7 6 0 -0.600456 1.348906 -0.016280 8 6 0 -0.600472 -1.348900 -0.016228 9 1 0 1.951406 -2.497467 -0.175322 10 1 0 4.094977 -1.242509 -0.294776 11 1 0 4.094991 1.242450 -0.294824 12 1 0 1.951436 2.497437 -0.175419 13 1 0 -0.657278 2.064887 0.829821 14 1 0 -0.657303 -2.064847 0.829900 15 16 0 -1.747432 0.000013 0.162912 16 8 0 -2.280403 0.000042 1.507453 17 8 0 -2.667724 -0.000003 -0.953250 18 1 0 -0.817081 1.969630 -0.910612 19 1 0 -0.817104 -1.969655 -0.910536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281137 3.816103 8 C 2.459869 1.490631 2.552170 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161702 3.245651 4.455982 4.827101 4.187694 14 H 3.245651 2.161702 2.866676 4.187694 4.827101 15 S 2.603609 2.603609 3.967556 4.966346 4.966346 16 O 3.499635 3.499635 4.762348 5.750759 5.750759 17 O 3.585575 3.585575 4.886439 5.905147 5.905147 18 H 2.161027 3.203284 4.426165 4.829279 4.221804 19 H 3.203284 2.161027 2.913708 4.221804 4.829278 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757156 2.697806 0.000000 9 H 3.906499 4.618645 2.802963 0.000000 10 H 3.415089 5.370296 4.704907 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312332 2.484958 12 H 1.088422 2.802963 4.618645 4.994904 4.312332 13 H 2.866676 1.109839 3.517523 5.350759 5.898094 14 H 4.455982 3.517523 1.109839 2.828956 4.952302 15 S 3.967556 1.779656 1.779656 4.475848 5.990583 16 O 4.762349 2.638828 2.638828 5.193986 6.740729 17 O 4.886439 2.640278 2.640278 5.308377 6.907353 18 H 2.913708 1.109979 3.443760 5.306612 5.901305 19 H 4.426165 3.443760 1.109979 2.912692 5.003643 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952302 2.828957 0.000000 14 H 5.898094 5.350759 4.129734 0.000000 15 S 5.990583 4.475848 2.428355 2.428355 0.000000 16 O 6.740729 5.193987 2.712435 2.712435 1.446322 17 O 6.907353 5.308377 3.388953 3.388953 1.446635 18 H 5.003643 2.912692 1.750348 4.396808 2.428455 19 H 5.901305 5.306611 4.396807 1.750348 2.428455 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444941 2.702989 0.000000 19 H 3.444941 2.702989 3.939285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268032 0.6764057 0.6005484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9838450724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544924204 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020660 0.000012091 0.000079026 2 6 0.000020659 -0.000012085 0.000079025 3 6 0.000005382 0.000018574 -0.000021659 4 6 -0.000016760 -0.000008369 -0.000128345 5 6 -0.000016759 0.000008365 -0.000128332 6 6 0.000005378 -0.000018575 -0.000021648 7 6 0.000007148 0.000010037 0.000167016 8 6 0.000007147 -0.000010030 0.000167016 9 1 0.000000388 0.000001674 -0.000001891 10 1 -0.000011902 0.000003224 -0.000017513 11 1 -0.000011904 -0.000003224 -0.000017512 12 1 0.000000386 -0.000001674 -0.000001890 13 1 0.000003254 -0.000027271 0.000001035 14 1 0.000003255 0.000027273 0.000001041 15 16 -0.000051904 -0.000000012 0.000025412 16 8 -0.000231113 0.000000009 -0.000164855 17 8 0.000254555 0.000000001 -0.000101412 18 1 0.000006065 -0.000006298 0.000042743 19 1 0.000006064 0.000006291 0.000042743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254555 RMS 0.000068865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 40 Maximum DWI gradient std dev = 0.066798649 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75890 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697460 0.732722 -0.667262 2 6 0 0.697447 -0.732731 -0.667239 3 6 0 1.846399 -1.414269 -0.077501 4 6 0 2.895987 -0.725197 0.426653 5 6 0 2.896000 0.725159 0.426642 6 6 0 1.846429 1.414245 -0.077525 7 6 0 -0.429206 1.421959 -1.023666 8 6 0 -0.429265 -1.421937 -1.023603 9 1 0 1.828370 -2.504148 -0.077795 10 1 0 3.763579 -1.231445 0.848731 11 1 0 3.763600 1.231395 0.848718 12 1 0 1.828422 2.504125 -0.077837 13 1 0 -0.543632 2.475994 -0.798570 14 1 0 -0.543708 -2.475972 -0.798504 15 16 0 -1.775526 -0.000022 0.359315 16 8 0 -1.377313 0.000110 1.724262 17 8 0 -3.084173 -0.000028 -0.202381 18 1 0 -1.142223 1.089318 -1.772470 19 1 0 -1.142217 -1.089303 -1.772479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465454 0.000000 3 C 2.505484 1.460265 0.000000 4 C 2.855818 2.455653 1.353007 0.000000 5 C 2.455659 2.855811 2.435770 1.450357 0.000000 6 C 1.460271 2.505480 2.828514 2.435771 1.353005 7 C 1.368009 2.457454 3.757366 4.215521 3.694038 8 C 2.457447 1.368021 2.464511 3.694048 4.215522 9 H 3.479046 2.182739 1.090028 2.135167 3.438418 10 H 3.944270 3.456594 2.137033 1.089565 2.181548 11 H 3.456600 3.944263 3.396040 2.181547 1.089566 12 H 2.182743 3.479043 3.918436 3.438420 2.135168 13 H 2.143956 3.442883 4.622374 4.855902 4.049400 14 H 3.442883 2.143965 2.712870 4.049410 4.855905 15 S 2.776047 2.776018 3.912703 4.727944 4.727958 16 O 3.249737 3.249764 3.954635 4.524484 4.524458 17 O 3.879921 3.879897 5.130907 6.056721 6.056735 18 H 2.175564 2.815277 4.251203 4.943253 4.612586 19 H 2.815261 2.175561 3.451142 4.612575 4.943239 6 7 8 9 10 6 C 0.000000 7 C 2.464499 0.000000 8 C 3.757363 2.843896 0.000000 9 H 3.918435 4.626623 2.676313 0.000000 10 H 3.396040 5.303383 4.595853 2.494646 0.000000 11 H 2.137032 4.595842 5.303384 4.307880 2.462840 12 H 1.090029 2.676296 4.626618 5.008274 4.307881 13 H 2.712860 1.083859 3.906096 5.563069 5.916990 14 H 4.622375 3.906108 1.083862 2.479308 4.776500 15 S 3.912740 2.397341 2.397233 4.410191 5.695404 16 O 3.954583 3.235996 3.236013 4.449171 5.358363 17 O 5.130944 3.121763 3.121661 5.515362 7.036543 18 H 3.451152 1.086163 2.715789 4.960781 6.026900 19 H 4.251191 2.715795 1.086168 3.701099 5.563972 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.776488 2.479292 0.000000 14 H 5.916994 5.563068 4.951966 0.000000 15 S 5.695422 4.410249 2.998152 2.998041 0.000000 16 O 5.358324 4.449089 3.631764 3.631835 1.421849 17 O 7.036562 5.515422 3.597287 3.597169 1.424099 18 H 5.563983 3.701107 1.797126 3.744078 2.476336 19 H 6.026886 4.960770 3.744081 1.797135 2.476319 16 17 18 19 16 O 0.000000 17 O 2.573970 0.000000 18 H 3.669983 2.724523 0.000000 19 H 3.670053 2.724504 2.178621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898184 0.6992344 0.6531643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4157079320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.014225 0.000001 -0.026968 Rot= 0.999997 0.000002 0.002398 0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376590041338E-02 A.U. after 20 cycles NFock= 19 Conv=0.86D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.63D-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 0.000151315 0.000144445 -0.000149301 2 6 0.000142165 -0.000146809 -0.000151926 3 6 -0.000007014 -0.000136316 0.000084763 4 6 0.000058221 0.000020990 0.000115452 5 6 0.000058686 -0.000021136 0.000116030 6 6 -0.000007759 0.000136257 0.000083220 7 6 0.001494117 0.001535701 -0.002367341 8 6 0.001505174 -0.001535924 -0.002370963 9 1 0.000014303 -0.000010953 0.000024715 10 1 0.000001042 0.000009230 0.000013656 11 1 0.000001004 -0.000009186 0.000013623 12 1 0.000014338 0.000010615 0.000024830 13 1 0.000257391 0.000145906 -0.000377310 14 1 0.000256309 -0.000144118 -0.000375947 15 16 -0.003918992 0.000003737 0.004254136 16 8 0.000247204 -0.000001539 0.000984558 17 8 -0.000433526 -0.000000637 -0.000400146 18 1 0.000083561 0.000106920 0.000237781 19 1 0.000082459 -0.000107181 0.000240172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254136 RMS 0.000992106 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 = 0.000002717 at pt 26 Maximum DWI gradient std dev = 0.050856310 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696147 0.734883 -0.668846 2 6 0 0.696130 -0.734893 -0.668826 3 6 0 1.847397 -1.414815 -0.076467 4 6 0 2.895804 -0.725982 0.427104 5 6 0 2.895818 0.725944 0.427093 6 6 0 1.847428 1.414791 -0.076494 7 6 0 -0.417712 1.430238 -1.036694 8 6 0 -0.417753 -1.430229 -1.036644 9 1 0 1.829230 -2.504790 -0.076377 10 1 0 3.763818 -1.231095 0.849708 11 1 0 3.763839 1.231046 0.849695 12 1 0 1.829283 2.504766 -0.076421 13 1 0 -0.527202 2.486756 -0.821672 14 1 0 -0.527273 -2.486736 -0.821587 15 16 0 -1.784026 -0.000011 0.368574 16 8 0 -1.376335 0.000103 1.728732 17 8 0 -3.086200 -0.000030 -0.204078 18 1 0 -1.147628 1.088665 -1.764237 19 1 0 -1.147644 -1.088664 -1.764220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469775 0.000000 3 C 2.509480 1.462395 0.000000 4 C 2.858973 2.457582 1.351752 0.000000 5 C 2.457583 2.858970 2.436311 1.451926 0.000000 6 C 1.462397 2.509478 2.829606 2.436311 1.351752 7 C 1.363640 2.462471 3.761261 4.215612 3.690283 8 C 2.462470 1.363642 2.460302 3.690283 4.215610 9 H 3.482869 2.183448 1.090126 2.134299 3.439293 10 H 3.947363 3.458738 2.136404 1.089578 2.182207 11 H 3.458740 3.947361 3.395748 2.182207 1.089578 12 H 2.183449 3.482867 3.919623 3.439293 2.134299 13 H 2.142195 3.449482 4.627776 4.857787 4.046843 14 H 3.449480 2.142197 2.709848 4.046843 4.857784 15 S 2.787035 2.787009 3.922622 4.736166 4.736177 16 O 3.253223 3.253246 3.956410 4.524667 4.524644 17 O 3.881012 3.880983 5.134031 6.058859 6.058874 18 H 2.173603 2.815090 4.252782 4.944114 4.613345 19 H 2.815090 2.173603 3.453283 4.613341 4.944112 6 7 8 9 10 6 C 0.000000 7 C 2.460301 0.000000 8 C 3.761259 2.860467 0.000000 9 H 3.919623 4.631998 2.669406 0.000000 10 H 3.395749 5.303433 4.591679 2.494507 0.000000 11 H 2.136404 4.591679 5.303430 4.307759 2.462141 12 H 1.090126 2.669404 4.631995 5.009556 4.307760 13 H 2.709846 1.083721 3.924406 5.569898 5.918511 14 H 4.627773 3.924406 1.083721 2.471592 4.773188 15 S 3.922653 2.426357 2.426285 4.418995 5.703124 16 O 3.956365 3.257580 3.257611 4.450680 5.358143 17 O 5.134070 3.140023 3.139943 5.518295 7.039085 18 H 3.453287 1.085711 2.721568 4.962204 6.027959 19 H 4.252783 2.721574 1.085714 3.703513 5.565552 11 12 13 14 15 11 H 0.000000 12 H 2.494506 0.000000 13 H 4.773186 2.471587 0.000000 14 H 5.918507 5.569894 4.973492 0.000000 15 S 5.703138 4.419042 3.029902 3.029804 0.000000 16 O 5.358107 4.450607 3.661835 3.661885 1.419944 17 O 7.039107 5.518358 3.621326 3.621206 1.422529 18 H 5.565557 3.703520 1.796668 3.749256 2.477721 19 H 6.027958 4.962207 3.749263 1.796671 2.477692 16 17 18 19 16 O 0.000000 17 O 2.580580 0.000000 18 H 3.665802 2.716140 0.000000 19 H 3.665846 2.716094 2.177329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744315 0.6972059 0.6516837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1079718778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000254 0.000000 -0.000265 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317741213439E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.89D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050576 0.000356661 -0.000337173 2 6 -0.000050263 -0.000356827 -0.000337341 3 6 0.000141243 -0.000160275 0.000195385 4 6 0.000024744 -0.000083027 0.000164731 5 6 0.000024710 0.000083109 0.000164546 6 6 0.000141185 0.000160242 0.000195151 7 6 0.002756762 0.002286038 -0.003681813 8 6 0.002757500 -0.002287194 -0.003683184 9 1 0.000020850 -0.000013891 0.000036023 10 1 0.000002352 0.000010744 0.000024928 11 1 0.000002359 -0.000010728 0.000024901 12 1 0.000020844 0.000013887 0.000035968 13 1 0.000408971 0.000217761 -0.000588762 14 1 0.000409156 -0.000218077 -0.000588899 15 16 -0.006259371 0.000003110 0.006838457 16 8 0.000338954 -0.000000946 0.001655494 17 8 -0.000714244 -0.000000317 -0.000608909 18 1 0.000012240 0.000082664 0.000245101 19 1 0.000012582 -0.000082931 0.000245394 ------------------------------------------------------------------- Cartesian Forces: Max 0.006838457 RMS 0.001591918 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 = 0.000003095 at pt 14 Maximum DWI gradient std dev = 0.029866700 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48844 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695185 0.736697 -0.670346 2 6 0 0.695169 -0.736708 -0.670326 3 6 0 1.848317 -1.415261 -0.075581 4 6 0 2.895704 -0.726607 0.427641 5 6 0 2.895718 0.726569 0.427629 6 6 0 1.848347 1.415237 -0.075610 7 6 0 -0.406565 1.438138 -1.049902 8 6 0 -0.406603 -1.438132 -1.049856 9 1 0 1.830029 -2.505313 -0.074917 10 1 0 3.763952 -1.230779 0.850897 11 1 0 3.763973 1.230731 0.850882 12 1 0 1.830082 2.505289 -0.074962 13 1 0 -0.509771 2.497387 -0.846233 14 1 0 -0.509837 -2.497372 -0.846152 15 16 0 -1.792603 -0.000008 0.377982 16 8 0 -1.375490 0.000101 1.733420 17 8 0 -3.088220 -0.000031 -0.205711 18 1 0 -1.151665 1.088959 -1.757585 19 1 0 -1.151681 -1.088961 -1.757569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473404 0.000000 3 C 2.512843 1.464208 0.000000 4 C 2.861663 2.459265 1.350739 0.000000 5 C 2.459267 2.861660 2.436741 1.453176 0.000000 6 C 1.464210 2.512841 2.830498 2.436742 1.350739 7 C 1.360124 2.467357 3.765060 4.215950 3.687072 8 C 2.467356 1.360125 2.456501 3.687071 4.215948 9 H 3.486120 2.184121 1.090205 2.133547 3.439957 10 H 3.949996 3.460586 2.135896 1.089583 2.182705 11 H 3.460587 3.949994 3.395490 2.182704 1.089583 12 H 2.184122 3.486119 3.920593 3.439958 2.133547 13 H 2.140767 3.455747 4.632850 4.859439 4.044240 14 H 3.455747 2.140769 2.706590 4.044238 4.859436 15 S 2.798360 2.798337 3.932551 4.744537 4.744547 16 O 3.257048 3.257072 3.958367 4.525071 4.525049 17 O 3.882372 3.882344 5.137043 6.061056 6.061071 18 H 2.171874 2.815313 4.254427 4.944966 4.613870 19 H 2.815315 2.171874 3.454785 4.613867 4.944965 6 7 8 9 10 6 C 0.000000 7 C 2.456501 0.000000 8 C 3.765059 2.876270 0.000000 9 H 3.920593 4.637214 2.663063 0.000000 10 H 3.395490 5.303712 4.587960 2.494318 0.000000 11 H 2.135896 4.587961 5.303710 4.307583 2.461511 12 H 1.090205 2.663063 4.637213 5.010602 4.307583 13 H 2.706591 1.083578 3.942133 5.576432 5.919813 14 H 4.632847 3.942134 1.083578 2.463704 4.769644 15 S 3.932580 2.455243 2.455182 4.427769 5.710845 16 O 3.958324 3.279276 3.279311 4.452251 5.357964 17 O 5.137082 3.157890 3.157814 5.521116 7.041550 18 H 3.454790 1.085319 2.728037 4.963937 6.028985 19 H 4.254429 2.728043 1.085320 3.705127 5.566656 11 12 13 14 15 11 H 0.000000 12 H 2.494318 0.000000 13 H 4.769645 2.463703 0.000000 14 H 5.919808 5.576430 4.994758 0.000000 15 S 5.710858 4.427812 3.062897 3.062813 0.000000 16 O 5.357930 4.452180 3.693307 3.693362 1.418166 17 O 7.041571 5.521179 3.646336 3.646223 1.421029 18 H 5.566660 3.705135 1.796179 3.755585 2.481391 19 H 6.028984 4.963941 3.755592 1.796181 2.481366 16 17 18 19 16 O 0.000000 17 O 2.587214 0.000000 18 H 3.663718 2.710066 0.000000 19 H 3.663762 2.710021 2.177920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592108 0.6950965 0.6502121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7959778816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000301 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237600907127E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081080 0.000411762 -0.000429986 2 6 -0.000080936 -0.000412070 -0.000430169 3 6 0.000209002 -0.000147170 0.000221447 4 6 0.000027911 -0.000103890 0.000216985 5 6 0.000027874 0.000104012 0.000216787 6 6 0.000208850 0.000147111 0.000221214 7 6 0.003404722 0.002601407 -0.004502633 8 6 0.003405699 -0.002602566 -0.004503665 9 1 0.000022973 -0.000012943 0.000043164 10 1 0.000000771 0.000010516 0.000036565 11 1 0.000000773 -0.000010492 0.000036527 12 1 0.000022956 0.000012938 0.000043119 13 1 0.000515060 0.000252984 -0.000739953 14 1 0.000515194 -0.000253100 -0.000740061 15 16 -0.007674545 0.000002473 0.008443136 16 8 0.000336967 -0.000000694 0.002129970 17 8 -0.000877281 -0.000000201 -0.000697670 18 1 0.000007540 0.000089726 0.000217598 19 1 0.000007550 -0.000089803 0.000217624 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443136 RMS 0.001948105 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 = 0.000002217 at pt 67 Maximum DWI gradient std dev = 0.016340747 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.73267 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694556 0.738197 -0.671802 2 6 0 0.694540 -0.738209 -0.671783 3 6 0 1.849182 -1.415597 -0.074834 4 6 0 2.895682 -0.727095 0.428273 5 6 0 2.895696 0.727057 0.428261 6 6 0 1.849212 1.415572 -0.074862 7 6 0 -0.395727 1.445530 -1.063316 8 6 0 -0.395762 -1.445527 -1.063272 9 1 0 1.830768 -2.505710 -0.073443 10 1 0 3.763983 -1.230510 0.852312 11 1 0 3.764005 1.230463 0.852296 12 1 0 1.830820 2.505685 -0.073490 13 1 0 -0.491572 2.507646 -0.872078 14 1 0 -0.491634 -2.507635 -0.872001 15 16 0 -1.801244 -0.000005 0.387536 16 8 0 -1.374840 0.000100 1.738356 17 8 0 -3.090240 -0.000031 -0.207227 18 1 0 -1.154306 1.089972 -1.752655 19 1 0 -1.154322 -1.089976 -1.752638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476406 0.000000 3 C 2.515623 1.465742 0.000000 4 C 2.863949 2.460746 1.349931 0.000000 5 C 2.460748 2.863946 2.437060 1.454152 0.000000 6 C 1.465743 2.515622 2.831169 2.437061 1.349931 7 C 1.357320 2.471982 3.768654 4.216456 3.684354 8 C 2.471982 1.357322 2.453096 3.684353 4.216455 9 H 3.488832 2.184739 1.090270 2.132893 3.440430 10 H 3.952229 3.462183 2.135491 1.089580 2.183074 11 H 3.462184 3.952227 3.395254 2.183074 1.089580 12 H 2.184740 3.488830 3.921325 3.440431 2.132893 13 H 2.139616 3.461582 4.637516 4.860859 4.041653 14 H 3.461582 2.139618 2.703228 4.041651 4.860855 15 S 2.810009 2.809988 3.942498 4.753044 4.753053 16 O 3.261295 3.261319 3.960577 4.525758 4.525737 17 O 3.884005 3.883977 5.139965 6.063312 6.063327 18 H 2.170317 2.815806 4.256042 4.945764 4.614175 19 H 2.815808 2.170318 3.455733 4.614172 4.945763 6 7 8 9 10 6 C 0.000000 7 C 2.453097 0.000000 8 C 3.768654 2.891057 0.000000 9 H 3.921325 4.642136 2.657290 0.000000 10 H 3.395254 5.304150 4.584668 2.494088 0.000000 11 H 2.135491 4.584669 5.304148 4.307364 2.460973 12 H 1.090270 2.657291 4.642135 5.011395 4.307364 13 H 2.703229 1.083443 3.958953 5.582546 5.920902 14 H 4.637514 3.958953 1.083443 2.455860 4.765981 15 S 3.942524 2.483953 2.483899 4.436504 5.718558 16 O 3.960534 3.301105 3.301144 4.453944 5.357889 17 O 5.140004 3.175364 3.175293 5.523826 7.043939 18 H 3.455737 1.084920 2.734848 4.965818 6.029930 19 H 4.256045 2.734854 1.084922 3.706044 5.567337 11 12 13 14 15 11 H 0.000000 12 H 2.494088 0.000000 13 H 4.765984 2.455861 0.000000 14 H 5.920898 5.582544 5.015280 0.000000 15 S 5.718570 4.436544 3.096802 3.096726 0.000000 16 O 5.357856 4.453875 3.725898 3.725956 1.416522 17 O 7.043961 5.523888 3.671995 3.671887 1.419597 18 H 5.567341 3.706052 1.795670 3.762640 2.487368 19 H 6.029930 4.965823 3.762646 1.795671 2.487346 16 17 18 19 16 O 0.000000 17 O 2.593818 0.000000 18 H 3.663826 2.706344 0.000000 19 H 3.663869 2.706299 2.179949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442028 0.6929010 0.6487572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4812807029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145762181489E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-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 -0.000048367 0.000396533 -0.000487605 2 6 -0.000048225 -0.000396859 -0.000487768 3 6 0.000241812 -0.000113761 0.000211596 4 6 0.000040251 -0.000096353 0.000264472 5 6 0.000040208 0.000096493 0.000264269 6 6 0.000241634 0.000113696 0.000211388 7 6 0.003697399 0.002620209 -0.004949652 8 6 0.003698193 -0.002621193 -0.004950582 9 1 0.000022656 -0.000010041 0.000046264 10 1 -0.000001753 0.000009268 0.000046730 11 1 -0.000001752 -0.000009241 0.000046692 12 1 0.000022634 0.000010035 0.000046224 13 1 0.000577388 0.000255054 -0.000832454 14 1 0.000577494 -0.000255161 -0.000832560 15 16 -0.008402070 0.000002008 0.009319933 16 8 0.000257225 -0.000000514 0.002442326 17 8 -0.000956840 -0.000000119 -0.000691597 18 1 0.000021048 0.000096665 0.000166155 19 1 0.000021064 -0.000096719 0.000166168 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319933 RMS 0.002129281 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 = 0.000001573 at pt 45 Maximum DWI gradient std dev = 0.011072341 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97692 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694229 0.739431 -0.673277 2 6 0 0.694214 -0.739444 -0.673258 3 6 0 1.850013 -1.415824 -0.074203 4 6 0 2.895724 -0.727475 0.429006 5 6 0 2.895737 0.727438 0.428994 6 6 0 1.850042 1.415799 -0.074232 7 6 0 -0.385138 1.452337 -1.076938 8 6 0 -0.385172 -1.452337 -1.076896 9 1 0 1.831451 -2.505986 -0.071981 10 1 0 3.763916 -1.230289 0.853957 11 1 0 3.763938 1.230242 0.853940 12 1 0 1.831502 2.505961 -0.072029 13 1 0 -0.472867 2.517321 -0.898928 14 1 0 -0.472925 -2.517313 -0.898853 15 16 0 -1.809923 -0.000004 0.397220 16 8 0 -1.374445 0.000099 1.743543 17 8 0 -3.092256 -0.000032 -0.208582 18 1 0 -1.155685 1.091423 -1.749396 19 1 0 -1.155701 -1.091429 -1.749379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478875 0.000000 3 C 2.517906 1.467047 0.000000 4 C 2.865906 2.462067 1.349280 0.000000 5 C 2.462068 2.865904 2.437277 1.454913 0.000000 6 C 1.467048 2.517905 2.831624 2.437278 1.349280 7 C 1.355069 2.476260 3.771966 4.217049 3.682045 8 C 2.476260 1.355070 2.450056 3.682043 4.217047 9 H 3.491069 2.185295 1.090322 2.132315 3.440743 10 H 3.954139 3.463580 2.135166 1.089570 2.183351 11 H 3.463581 3.954137 3.395030 2.183351 1.089570 12 H 2.185295 3.491068 3.921830 3.440743 2.132315 13 H 2.138673 3.466918 4.641721 4.862048 4.039127 14 H 3.466918 2.138674 2.699882 4.039125 4.862044 15 S 2.821968 2.821949 3.952457 4.761652 4.761661 16 O 3.266044 3.266068 3.963100 4.526777 4.526755 17 O 3.885900 3.885873 5.142815 6.065607 6.065623 18 H 2.168897 2.816429 4.257555 4.946487 4.614313 19 H 2.816432 2.168897 3.456264 4.614311 4.946487 6 7 8 9 10 6 C 0.000000 7 C 2.450058 0.000000 8 C 3.771965 2.904675 0.000000 9 H 3.921830 4.646669 2.652064 0.000000 10 H 3.395031 5.304667 4.581750 2.493830 0.000000 11 H 2.135166 4.581751 5.304665 4.307115 2.460531 12 H 1.090322 2.652067 4.646669 5.011947 4.307115 13 H 2.699884 1.083316 3.974613 5.588142 5.921783 14 H 4.641719 3.974613 1.083316 2.448264 4.762311 15 S 3.952482 2.512458 2.512411 4.445188 5.726246 16 O 3.963058 3.323077 3.323118 4.455822 5.357982 17 O 5.142853 3.192476 3.192408 5.526423 7.046249 18 H 3.456268 1.084528 2.741654 4.967701 6.030777 19 H 4.257558 2.741658 1.084529 3.706442 5.567699 11 12 13 14 15 11 H 0.000000 12 H 2.493830 0.000000 13 H 4.762313 2.448266 0.000000 14 H 5.921779 5.588140 5.034634 0.000000 15 S 5.726257 4.445226 3.131236 3.131169 0.000000 16 O 5.357950 4.455754 3.759242 3.759303 1.415001 17 O 7.046270 5.526485 3.697951 3.697848 1.418229 18 H 5.567703 3.706449 1.795194 3.769955 2.495436 19 H 6.030777 4.967706 3.769961 1.795195 2.495416 16 17 18 19 16 O 0.000000 17 O 2.600321 0.000000 18 H 3.665988 2.704753 0.000000 19 H 3.666032 2.704709 2.182852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294424 0.6906215 0.6473253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1656016653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.488621052796E-03 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017350 0.000349491 -0.000533334 2 6 0.000017483 -0.000349819 -0.000533485 3 6 0.000255432 -0.000074506 0.000185810 4 6 0.000053484 -0.000078659 0.000306455 5 6 0.000053441 0.000078806 0.000306264 6 6 0.000255255 0.000074442 0.000185624 7 6 0.003761751 0.002449880 -0.005135785 8 6 0.003762416 -0.002450728 -0.005136610 9 1 0.000021157 -0.000006548 0.000046290 10 1 -0.000004522 0.000007577 0.000055141 11 1 -0.000004521 -0.000007549 0.000055101 12 1 0.000021133 0.000006543 0.000046253 13 1 0.000601936 0.000234444 -0.000875692 14 1 0.000602024 -0.000234537 -0.000875795 15 16 -0.008639765 0.000001650 0.009674695 16 8 0.000120741 -0.000000384 0.002632242 17 8 -0.000979776 -0.000000060 -0.000617249 18 1 0.000042484 0.000097557 0.000107035 19 1 0.000042497 -0.000097598 0.000107041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674695 RMS 0.002189533 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 = 0.000001109 at pt 45 Maximum DWI gradient std dev = 0.008575311 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22117 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694201 0.740442 -0.674835 2 6 0 0.694186 -0.740455 -0.674816 3 6 0 1.850828 -1.415955 -0.073673 4 6 0 2.895815 -0.727771 0.429851 5 6 0 2.895828 0.727734 0.429838 6 6 0 1.850857 1.415930 -0.073703 7 6 0 -0.374754 1.458498 -1.090777 8 6 0 -0.374786 -1.458500 -1.090737 9 1 0 1.832083 -2.506154 -0.070549 10 1 0 3.763754 -1.230114 0.855839 11 1 0 3.763775 1.230069 0.855820 12 1 0 1.832134 2.506130 -0.070599 13 1 0 -0.453931 2.526233 -0.926507 14 1 0 -0.453987 -2.526228 -0.926435 15 16 0 -1.818619 -0.000002 0.407023 16 8 0 -1.374369 0.000098 1.748993 17 8 0 -3.094268 -0.000032 -0.209732 18 1 0 -1.155906 1.093042 -1.747756 19 1 0 -1.155922 -1.093048 -1.747739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480897 0.000000 3 C 2.519768 1.468160 0.000000 4 C 2.867592 2.463255 1.348752 0.000000 5 C 2.463256 2.867590 2.437407 1.455505 0.000000 6 C 1.468161 2.519766 2.831886 2.437408 1.348753 7 C 1.353247 2.480131 3.774943 4.217665 3.680081 8 C 2.480131 1.353247 2.447363 3.680079 4.217664 9 H 3.492896 2.185782 1.090365 2.131801 3.440927 10 H 3.955781 3.464812 2.134904 1.089556 2.183561 11 H 3.464813 3.955780 3.394815 2.183561 1.089556 12 H 2.185783 3.492895 3.922131 3.440927 2.131801 13 H 2.137895 3.471710 4.645437 4.863028 4.036726 14 H 3.471710 2.137896 2.696679 4.036723 4.863025 15 S 2.834243 2.834225 3.962427 4.770330 4.770339 16 O 3.271396 3.271420 3.966007 4.528178 4.528157 17 O 3.888074 3.888047 5.145612 6.067929 6.067945 18 H 2.167575 2.817046 4.258881 4.947097 4.614316 19 H 2.817049 2.167575 3.456488 4.614314 4.947097 6 7 8 9 10 6 C 0.000000 7 C 2.447365 0.000000 8 C 3.774943 2.916998 0.000000 9 H 3.922131 4.650749 2.647382 0.000000 10 H 3.394816 5.305204 4.579173 2.493556 0.000000 11 H 2.134904 4.579175 5.305202 4.306850 2.460183 12 H 1.090365 2.647385 4.650749 5.012284 4.306850 13 H 2.696682 1.083195 3.988901 5.593160 5.922479 14 H 4.645435 3.988901 1.083195 2.441119 4.758755 15 S 3.962450 2.540743 2.540700 4.453818 5.733890 16 O 3.965965 3.345213 3.345257 4.457956 5.358307 17 O 5.145650 3.209254 3.209188 5.528920 7.048476 18 H 3.456491 1.084149 2.748124 4.969438 6.031485 19 H 4.258883 2.748129 1.084150 3.706482 5.567819 11 12 13 14 15 11 H 0.000000 12 H 2.493556 0.000000 13 H 4.758758 2.441122 0.000000 14 H 5.922476 5.593159 5.052461 0.000000 15 S 5.733900 4.453853 3.165839 3.165778 0.000000 16 O 5.358275 4.457888 3.793001 3.793065 1.413591 17 O 7.048497 5.528982 3.723863 3.723764 1.416922 18 H 5.567822 3.706488 1.794785 3.777085 2.505396 19 H 6.031485 4.969442 3.777090 1.794786 2.505378 16 17 18 19 16 O 0.000000 17 O 2.606656 0.000000 18 H 3.670083 2.705102 0.000000 19 H 3.670126 2.705058 2.186090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149461 0.6882577 0.6459198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8500504145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.485667287307E-03 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.66D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099834 0.000292869 -0.000579560 2 6 0.000099959 -0.000293187 -0.000579698 3 6 0.000259284 -0.000038412 0.000154494 4 6 0.000063165 -0.000059650 0.000343030 5 6 0.000063132 0.000059796 0.000342849 6 6 0.000259113 0.000038352 0.000154335 7 6 0.003680696 0.002166954 -0.005138911 8 6 0.003681253 -0.002167686 -0.005139636 9 1 0.000019194 -0.000003293 0.000044246 10 1 -0.000007276 0.000005832 0.000061980 11 1 -0.000007275 -0.000005805 0.000061942 12 1 0.000019170 0.000003288 0.000044213 13 1 0.000596158 0.000200198 -0.000879472 14 1 0.000596233 -0.000200278 -0.000879572 15 16 -0.008533063 0.000001359 0.009658911 16 8 -0.000054034 -0.000000288 0.002730870 17 8 -0.000965989 -0.000000014 -0.000496724 18 1 0.000065216 0.000090563 0.000048351 19 1 0.000065230 -0.000090598 0.000048353 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658911 RMS 0.002167323 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= -0.0001810920 Current lowest Hessian eigenvalue = 0.0000546599 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000777 at pt 45 Maximum DWI gradient std dev = 0.007300606 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46542 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694483 0.741264 -0.676546 2 6 0 0.694468 -0.741278 -0.676528 3 6 0 1.851644 -1.416006 -0.073231 4 6 0 2.895941 -0.728001 0.430820 5 6 0 2.895955 0.727965 0.430807 6 6 0 1.851672 1.415980 -0.073262 7 6 0 -0.364543 1.463958 -1.104841 8 6 0 -0.364573 -1.463962 -1.104804 9 1 0 1.832675 -2.506232 -0.069160 10 1 0 3.763492 -1.229982 0.857977 11 1 0 3.763514 1.229937 0.857957 12 1 0 1.832725 2.506208 -0.069211 13 1 0 -0.435040 2.534236 -0.954547 14 1 0 -0.435094 -2.534234 -0.954479 15 16 0 -1.827306 -0.000001 0.416934 16 8 0 -1.374681 0.000098 1.754720 17 8 0 -3.096281 -0.000032 -0.210631 18 1 0 -1.155048 1.094578 -1.747692 19 1 0 -1.155064 -1.094585 -1.747675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482543 0.000000 3 C 2.521274 1.469108 0.000000 4 C 2.869045 2.464322 1.348323 0.000000 5 C 2.464323 2.869044 2.437468 1.455966 0.000000 6 C 1.469109 2.521273 2.831986 2.437469 1.348324 7 C 1.351762 2.483551 3.777551 4.218258 3.678416 8 C 2.483552 1.351762 2.445007 3.678415 4.218257 9 H 3.494372 2.186201 1.090399 2.131343 3.441012 10 H 3.957195 3.465898 2.134694 1.089537 2.183724 11 H 3.465898 3.957193 3.394610 2.183724 1.089538 12 H 2.186201 3.494371 3.922261 3.441013 2.131343 13 H 2.137254 3.475929 4.648661 4.863833 4.034520 14 H 3.475929 2.137255 2.693734 4.034517 4.863831 15 S 2.846857 2.846840 3.972405 4.779042 4.779050 16 O 3.277472 3.277496 3.969373 4.530017 4.529996 17 O 3.890564 3.890538 5.148380 6.070266 6.070281 18 H 2.166321 2.817529 4.259934 4.947547 4.614204 19 H 2.817532 2.166322 3.456495 4.614203 4.947547 6 7 8 9 10 6 C 0.000000 7 C 2.445009 0.000000 8 C 3.777551 2.927921 0.000000 9 H 3.922261 4.654333 2.643253 0.000000 10 H 3.394610 5.305718 4.576918 2.493282 0.000000 11 H 2.134694 4.576920 5.305717 4.306582 2.459919 12 H 1.090399 2.643255 4.654334 5.012440 4.306583 13 H 2.693736 1.083076 4.001641 5.597568 5.923028 14 H 4.648660 4.001641 1.083076 2.434615 4.755439 15 S 3.972427 2.568784 2.568746 4.462392 5.741463 16 O 3.969331 3.367545 3.367590 4.460421 5.358923 17 O 5.148417 3.225720 3.225657 5.531334 7.050616 18 H 3.456498 1.083788 2.753958 4.970894 6.032008 19 H 4.259937 2.753962 1.083789 3.706311 5.567760 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 H 4.755441 2.434618 0.000000 14 H 5.923025 5.597567 5.068471 0.000000 15 S 5.741473 4.462426 3.200269 3.200214 0.000000 16 O 5.358892 4.460354 3.826867 3.826934 1.412283 17 O 7.050637 5.531395 3.749417 3.749321 1.415674 18 H 5.567762 3.706316 1.794465 3.783623 2.517070 19 H 6.032009 4.970898 3.783627 1.794465 2.517053 16 17 18 19 16 O 0.000000 17 O 2.612760 0.000000 18 H 3.676006 2.707233 0.000000 19 H 3.676049 2.707190 2.189163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007181 0.6858082 0.6445426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5352798744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143479851130E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190573 0.000237722 -0.000631385 2 6 0.000190691 -0.000238026 -0.000631515 3 6 0.000258679 -0.000010322 0.000122161 4 6 0.000067269 -0.000042977 0.000374756 5 6 0.000067242 0.000043116 0.000374591 6 6 0.000258522 0.000010267 0.000122026 7 6 0.003507669 0.001826099 -0.005013802 8 6 0.003508138 -0.001826730 -0.005014432 9 1 0.000017165 -0.000000709 0.000040929 10 1 -0.000009976 0.000004275 0.000067635 11 1 -0.000009976 -0.000004249 0.000067600 12 1 0.000017144 0.000000707 0.000040900 13 1 0.000567511 0.000159590 -0.000853192 14 1 0.000567577 -0.000159656 -0.000853286 15 16 -0.008188651 0.000001120 0.009383414 16 8 -0.000251360 -0.000000214 0.002762649 17 8 -0.000930062 0.000000020 -0.000347897 18 1 0.000085915 0.000076470 -0.000005576 19 1 0.000085930 -0.000076502 -0.000005575 ------------------------------------------------------------------- Cartesian Forces: Max 0.009383414 RMS 0.002089996 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 = 0.000000538 at pt 45 Maximum DWI gradient std dev = 0.006527301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70966 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695102 0.741930 -0.678484 2 6 0 0.695087 -0.741945 -0.678467 3 6 0 1.852477 -1.415995 -0.072872 4 6 0 2.896088 -0.728181 0.431929 5 6 0 2.896101 0.728146 0.431915 6 6 0 1.852505 1.415970 -0.072903 7 6 0 -0.354490 1.468674 -1.119131 8 6 0 -0.354519 -1.468679 -1.119095 9 1 0 1.833236 -2.506241 -0.067824 10 1 0 3.763121 -1.229886 0.860405 11 1 0 3.763142 1.229842 0.860384 12 1 0 1.833285 2.506216 -0.067876 13 1 0 -0.416459 2.541223 -0.982789 14 1 0 -0.416511 -2.541224 -0.982724 15 16 0 -1.835958 0.000000 0.426937 16 8 0 -1.375452 0.000097 1.760746 17 8 0 -3.098301 -0.000032 -0.211233 18 1 0 -1.153171 1.095807 -1.749167 19 1 0 -1.153187 -1.095815 -1.749151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483875 0.000000 3 C 2.522484 1.469911 0.000000 4 C 2.870293 2.465273 1.347975 0.000000 5 C 2.465274 2.870292 2.437478 1.456327 0.000000 6 C 1.469912 2.522483 2.831965 2.437479 1.347975 7 C 1.350544 2.486489 3.779771 4.218793 3.677019 8 C 2.486490 1.350544 2.442987 3.677017 4.218791 9 H 3.495550 2.186552 1.090427 2.130939 3.441028 10 H 3.958406 3.466849 2.134526 1.089516 2.183853 11 H 3.466850 3.958405 3.394417 2.183853 1.089516 12 H 2.186552 3.495549 3.922261 3.441029 2.130939 13 H 2.136732 3.479560 4.651408 4.864504 4.032579 14 H 3.479560 2.136733 2.691148 4.032577 4.864502 15 S 2.859839 2.859824 3.982387 4.787748 4.787756 16 O 3.284410 3.284435 3.973285 4.532350 4.532330 17 O 3.893422 3.893396 5.151145 6.072607 6.072622 18 H 2.165110 2.817763 4.260638 4.947788 4.613990 19 H 2.817766 2.165111 3.456362 4.613988 4.947789 6 7 8 9 10 6 C 0.000000 7 C 2.442989 0.000000 8 C 3.779771 2.937353 0.000000 9 H 3.922261 4.657396 2.639692 0.000000 10 H 3.394417 5.306176 4.574975 2.493019 0.000000 11 H 2.134526 4.574977 5.306174 4.306324 2.459728 12 H 1.090427 2.639695 4.657396 5.012457 4.306324 13 H 2.691150 1.082955 4.012696 5.601355 5.923472 14 H 4.651407 4.012696 1.082955 2.428915 4.752478 15 S 3.982408 2.596551 2.596517 4.470908 5.748930 16 O 3.973244 3.390099 3.390147 4.463303 5.359888 17 O 5.151182 3.241893 3.241833 5.533688 7.052663 18 H 3.456364 1.083452 2.758881 4.971950 6.032300 19 H 4.260640 2.758885 1.083452 3.706060 5.567570 11 12 13 14 15 11 H 0.000000 12 H 2.493019 0.000000 13 H 4.752481 2.428918 0.000000 14 H 5.923469 5.601355 5.082446 0.000000 15 S 5.748940 4.470940 3.234211 3.234161 0.000000 16 O 5.359857 4.463237 3.860566 3.860635 1.411068 17 O 7.052684 5.533748 3.774327 3.774235 1.414486 18 H 5.567572 3.706064 1.794242 3.789208 2.530301 19 H 6.032300 4.971954 3.789211 1.794243 2.530286 16 17 18 19 16 O 0.000000 17 O 2.618571 0.000000 18 H 3.683678 2.711021 0.000000 19 H 3.683721 2.710978 2.191622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867551 0.6832715 0.6431943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2216142752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233905127749E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284021 0.000188869 -0.000689353 2 6 0.000284130 -0.000189148 -0.000689473 3 6 0.000256645 0.000008008 0.000090066 4 6 0.000065075 -0.000029812 0.000402366 5 6 0.000065051 0.000029941 0.000402217 6 6 0.000256502 -0.000008059 0.000089951 7 6 0.003278500 0.001466642 -0.004799756 8 6 0.003278903 -0.001467187 -0.004800301 9 1 0.000015341 0.000001048 0.000036837 10 1 -0.000012698 0.000003039 0.000072490 11 1 -0.000012697 -0.000003016 0.000072457 12 1 0.000015321 -0.000001051 0.000036811 13 1 0.000522984 0.000118126 -0.000805307 14 1 0.000523042 -0.000118182 -0.000805390 15 16 -0.007685593 0.000000916 0.008930082 16 8 -0.000458046 -0.000000157 0.002746337 17 8 -0.000882417 0.000000050 -0.000184987 18 1 0.000102961 0.000057222 -0.000052522 19 1 0.000102975 -0.000057250 -0.000052523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008930082 RMS 0.001977277 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 = 0.000000365 at pt 45 Maximum DWI gradient std dev = 0.006027084 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.95391 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696091 0.742464 -0.680724 2 6 0 0.696077 -0.742479 -0.680707 3 6 0 1.853345 -1.415946 -0.072597 4 6 0 2.896236 -0.728323 0.433196 5 6 0 2.896250 0.728288 0.433182 6 6 0 1.853372 1.415920 -0.072628 7 6 0 -0.344589 1.472609 -1.133635 8 6 0 -0.344617 -1.472616 -1.133601 9 1 0 1.833780 -2.506201 -0.066555 10 1 0 3.762621 -1.229818 0.863168 11 1 0 3.762642 1.229775 0.863146 12 1 0 1.833828 2.506176 -0.066607 13 1 0 -0.398436 2.547121 -1.010981 14 1 0 -0.398486 -2.547124 -1.010918 15 16 0 -1.844542 0.000001 0.437014 16 8 0 -1.376757 0.000097 1.767095 17 8 0 -3.100339 -0.000031 -0.211492 18 1 0 -1.150326 1.096534 -1.752147 19 1 0 -1.150342 -1.096543 -1.752131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484943 0.000000 3 C 2.523447 1.470586 0.000000 4 C 2.871353 2.466107 1.347692 0.000000 5 C 2.466107 2.871352 2.437457 1.456610 0.000000 6 C 1.470586 2.523446 2.831865 2.437458 1.347692 7 C 1.349539 2.488925 3.781595 4.219243 3.675863 8 C 2.488925 1.349539 2.441306 3.675861 4.219242 9 H 3.496479 2.186839 1.090448 2.130591 3.441002 10 H 3.959432 3.467671 2.134393 1.089493 2.183956 11 H 3.467671 3.959431 3.394241 2.183956 1.089493 12 H 2.186839 3.496478 3.922175 3.441003 2.130591 13 H 2.136316 3.482601 4.653706 4.865085 4.030970 14 H 3.482602 2.136317 2.689006 4.030968 4.865083 15 S 2.873222 2.873208 3.992365 4.796400 4.796407 16 O 3.292359 3.292384 3.977839 4.535235 4.535215 17 O 3.896711 3.896686 5.153939 6.074944 6.074959 18 H 2.163925 2.817652 4.260925 4.947777 4.613680 19 H 2.817654 2.163925 3.456152 4.613679 4.947777 6 7 8 9 10 6 C 0.000000 7 C 2.441308 0.000000 8 C 3.781595 2.945225 0.000000 9 H 3.922175 4.659923 2.636721 0.000000 10 H 3.394241 5.306553 4.573340 2.492783 0.000000 11 H 2.134393 4.573342 5.306552 4.306086 2.459593 12 H 1.090448 2.636724 4.659924 5.012378 4.306086 13 H 2.689008 1.082830 4.021967 5.604534 5.923859 14 H 4.653705 4.021967 1.082830 2.424151 4.749979 15 S 3.992384 2.623999 2.623968 4.479362 5.756243 16 O 3.977797 3.412902 3.412951 4.466693 5.361248 17 O 5.153975 3.257787 3.257728 5.536011 7.054607 18 H 3.456153 1.083144 2.762662 4.972506 6.032316 19 H 4.260927 2.762664 1.083145 3.705845 5.567293 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 4.749982 2.424154 0.000000 14 H 5.923856 5.604534 5.094245 0.000000 15 S 5.756253 4.479392 3.267374 3.267328 0.000000 16 O 5.361218 4.466627 3.893861 3.893932 1.409943 17 O 7.054628 5.536070 3.798348 3.798259 1.413360 18 H 5.567295 3.705849 1.794121 3.793538 2.544945 19 H 6.032317 4.972509 3.793541 1.794121 2.544931 16 17 18 19 16 O 0.000000 17 O 2.624031 0.000000 18 H 3.693035 2.716362 0.000000 19 H 3.693079 2.716320 2.193077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730491 0.6806465 0.6418747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9091549704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318660126294E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375488 0.000147848 -0.000751173 2 6 0.000375590 -0.000148103 -0.000751280 3 6 0.000254912 0.000017007 0.000057787 4 6 0.000056635 -0.000020195 0.000426567 5 6 0.000056615 0.000020312 0.000426435 6 6 0.000254785 -0.000017053 0.000057692 7 6 0.003018339 0.001116942 -0.004525944 8 6 0.003018687 -0.001117412 -0.004526410 9 1 0.000013894 0.000002003 0.000032181 10 1 -0.000015532 0.000002164 0.000076847 11 1 -0.000015531 -0.000002143 0.000076817 12 1 0.000013876 -0.000002005 0.000032159 13 1 0.000468832 0.000079713 -0.000743192 14 1 0.000468883 -0.000079759 -0.000743265 15 16 -0.007083473 0.000000742 0.008360697 16 8 -0.000663201 -0.000000111 0.002695981 17 8 -0.000830243 0.000000076 -0.000019229 18 1 0.000115715 0.000035271 -0.000091333 19 1 0.000115729 -0.000035296 -0.000091337 ------------------------------------------------------------------- Cartesian Forces: Max 0.008360697 RMS 0.001843656 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 = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005657685 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19814 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697489 0.742888 -0.683340 2 6 0 0.697475 -0.742904 -0.683323 3 6 0 1.854265 -1.415878 -0.072418 4 6 0 2.896366 -0.728436 0.434646 5 6 0 2.896379 0.728401 0.434631 6 6 0 1.854292 1.415853 -0.072449 7 6 0 -0.334847 1.475745 -1.148329 8 6 0 -0.334874 -1.475754 -1.148296 9 1 0 1.834324 -2.506135 -0.065375 10 1 0 3.761966 -1.229770 0.866323 11 1 0 3.761987 1.229728 0.866300 12 1 0 1.834372 2.506110 -0.065428 13 1 0 -0.381193 2.551900 -1.038878 14 1 0 -0.381241 -2.551905 -1.038818 15 16 0 -1.853017 0.000002 0.447135 16 8 0 -1.378674 0.000097 1.773791 17 8 0 -3.102407 -0.000031 -0.211360 18 1 0 -1.146564 1.096606 -1.756583 19 1 0 -1.146580 -1.096615 -1.756567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485792 0.000000 3 C 2.524209 1.471144 0.000000 4 C 2.872237 2.466817 1.347466 0.000000 5 C 2.466818 2.872236 2.437423 1.456836 0.000000 6 C 1.471144 2.524208 2.831731 2.437424 1.347466 7 C 1.348707 2.490848 3.783025 4.219592 3.674930 8 C 2.490848 1.348707 2.439965 3.674929 4.219591 9 H 3.497203 2.187069 1.090462 2.130298 3.440958 10 H 3.960285 3.468364 2.134289 1.089470 2.184040 11 H 3.468364 3.960284 3.394087 2.184039 1.089470 12 H 2.187070 3.497202 3.922045 3.440958 2.130298 13 H 2.135998 3.485065 4.655597 4.865621 4.029747 14 H 3.485065 2.135998 2.687373 4.029745 4.865619 15 S 2.887028 2.887014 4.002323 4.804937 4.804944 16 O 3.301466 3.301492 3.983135 4.538726 4.538706 17 O 3.900500 3.900476 5.156794 6.077267 6.077282 18 H 2.162752 2.817120 4.260747 4.947479 4.613284 19 H 2.817122 2.162753 3.455917 4.613283 4.947479 6 7 8 9 10 6 C 0.000000 7 C 2.439966 0.000000 8 C 3.783025 2.951499 0.000000 9 H 3.922045 4.661916 2.634355 0.000000 10 H 3.394087 5.306836 4.572012 2.492583 0.000000 11 H 2.134289 4.572013 5.306835 4.305877 2.459498 12 H 1.090462 2.634357 4.661917 5.012246 4.305877 13 H 2.687375 1.082699 4.029406 5.607134 5.924237 14 H 4.655596 4.029406 1.082699 2.420416 4.748027 15 S 4.002342 2.651068 2.651040 4.487747 5.763340 16 O 3.983094 3.435970 3.436021 4.470692 5.363044 17 O 5.156830 3.273410 3.273354 5.538338 7.056435 18 H 3.455918 1.082869 2.765120 4.972487 6.032025 19 H 4.260749 2.765122 1.082870 3.705762 5.566965 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 4.748029 2.420419 0.000000 14 H 5.924235 5.607133 5.103805 0.000000 15 S 5.763349 4.487776 3.299497 3.299456 0.000000 16 O 5.363015 4.470625 3.926547 3.926621 1.408907 17 O 7.056456 5.538396 3.821275 3.821190 1.412300 18 H 5.566967 3.705765 1.794095 3.796385 2.560857 19 H 6.032026 4.972490 3.796387 1.794095 2.560845 16 17 18 19 16 O 0.000000 17 O 2.629084 0.000000 18 H 3.704018 2.723169 0.000000 19 H 3.704062 2.723128 2.193221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8595894 0.6779342 0.6405830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5978625735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397147579088E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460509 0.000114673 -0.000812990 2 6 0.000460602 -0.000114901 -0.000813089 3 6 0.000254402 0.000018488 0.000024298 4 6 0.000042488 -0.000013694 0.000447882 5 6 0.000042471 0.000013797 0.000447766 6 6 0.000254287 -0.000018530 0.000024218 7 6 0.002745596 0.000797321 -0.004214622 8 6 0.002745898 -0.000797726 -0.004215017 9 1 0.000012962 0.000002305 0.000026977 10 1 -0.000018564 0.000001625 0.000080879 11 1 -0.000018562 -0.000001607 0.000080853 12 1 0.000012947 -0.000002307 0.000026958 13 1 0.000410487 0.000046811 -0.000673177 14 1 0.000410531 -0.000046850 -0.000673240 15 16 -0.006428157 0.000000591 0.007722856 16 8 -0.000857991 -0.000000072 0.002621839 17 8 -0.000778045 0.000000098 0.000140685 18 1 0.000124063 0.000013053 -0.000121534 19 1 0.000124076 -0.000013076 -0.000121541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007722856 RMS 0.001699906 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 = 0.000000145 at pt 33 Maximum DWI gradient std dev = 0.005328832 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.44237 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699326 0.743220 -0.686401 2 6 0 0.699312 -0.743237 -0.686384 3 6 0 1.855257 -1.415813 -0.072355 4 6 0 2.896454 -0.728527 0.436302 5 6 0 2.896468 0.728493 0.436286 6 6 0 1.855284 1.415787 -0.072386 7 6 0 -0.325275 1.478086 -1.163168 8 6 0 -0.325301 -1.478096 -1.163137 9 1 0 1.834894 -2.506063 -0.064324 10 1 0 3.761121 -1.229733 0.869935 11 1 0 3.761143 1.229692 0.869910 12 1 0 1.834941 2.506037 -0.064378 13 1 0 -0.364910 2.555572 -1.066249 14 1 0 -0.364957 -2.555579 -1.066192 15 16 0 -1.861335 0.000003 0.457264 16 8 0 -1.381274 0.000096 1.780855 17 8 0 -3.104519 -0.000031 -0.210794 18 1 0 -1.141946 1.095921 -1.762405 19 1 0 -1.141961 -1.095931 -1.762389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486457 0.000000 3 C 2.524807 1.471597 0.000000 4 C 2.872955 2.467402 1.347288 0.000000 5 C 2.467402 2.872954 2.437392 1.457020 0.000000 6 C 1.471598 2.524807 2.831600 2.437392 1.347288 7 C 1.348015 2.492264 3.784078 4.219833 3.674204 8 C 2.492265 1.348015 2.438959 3.674203 4.219832 9 H 3.497761 2.187249 1.090470 2.130063 3.440915 10 H 3.960974 3.468931 2.134210 1.089446 2.184107 11 H 3.468931 3.960973 3.393959 2.184107 1.089446 12 H 2.187250 3.497760 3.921911 3.440915 2.130063 13 H 2.135768 3.486977 4.657131 4.866155 4.028947 14 H 3.486977 2.135768 2.686285 4.028946 4.866154 15 S 2.901263 2.901250 4.012242 4.813289 4.813297 16 O 3.311870 3.311896 3.989276 4.542871 4.542852 17 O 3.904851 3.904827 5.159747 6.079566 6.079581 18 H 2.161588 2.816124 4.260082 4.946877 4.612811 19 H 2.816125 2.161589 3.455699 4.612810 4.946877 6 7 8 9 10 6 C 0.000000 7 C 2.438960 0.000000 8 C 3.784078 2.956183 0.000000 9 H 3.921911 4.663393 2.632594 0.000000 10 H 3.393959 5.307017 4.570986 2.492430 0.000000 11 H 2.134210 4.570987 5.307016 4.305704 2.459425 12 H 1.090470 2.632596 4.663394 5.012100 4.305704 13 H 2.686287 1.082561 4.035026 5.609201 5.924650 14 H 4.657130 4.035026 1.082561 2.417754 4.746680 15 S 4.012260 2.677688 2.677662 4.496057 5.770144 16 O 3.989235 3.459315 3.459367 4.475406 5.365304 17 O 5.159782 3.288776 3.288721 5.540709 7.058127 18 H 3.455700 1.082629 2.766151 4.971854 6.031413 19 H 4.260084 2.766153 1.082629 3.705882 5.566618 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 4.746682 2.417756 0.000000 14 H 5.924648 5.609201 5.111150 0.000000 15 S 5.770153 4.496085 3.330362 3.330324 0.000000 16 O 5.365276 4.475340 3.958466 3.958542 1.407960 17 O 7.058148 5.540766 3.842963 3.842881 1.411314 18 H 5.566620 3.705884 1.794156 3.797614 2.577884 19 H 6.031413 4.971857 3.797616 1.794156 2.577873 16 17 18 19 16 O 0.000000 17 O 2.633674 0.000000 18 H 3.716557 2.731355 0.000000 19 H 3.716601 2.731315 2.191851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463628 0.6751382 0.6393177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2876188318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469200063412E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534938 0.000088468 -0.000870243 2 6 0.000535024 -0.000088671 -0.000870327 3 6 0.000255416 0.000014916 -0.000011380 4 6 0.000023556 -0.000009653 0.000466584 5 6 0.000023540 0.000009743 0.000466487 6 6 0.000255315 -0.000014954 -0.000011443 7 6 0.002474026 0.000521519 -0.003883467 8 6 0.002474291 -0.000521867 -0.003883801 9 1 0.000012656 0.000002142 0.000021131 10 1 -0.000021813 0.000001366 0.000084610 11 1 -0.000021812 -0.000001349 0.000084588 12 1 0.000012642 -0.000002144 0.000021116 13 1 0.000352411 0.000020639 -0.000600399 14 1 0.000352449 -0.000020672 -0.000600452 15 16 -0.005755210 0.000000462 0.007053905 16 8 -0.001035376 -0.000000041 0.002531486 17 8 -0.000728582 0.000000116 0.000288010 18 1 0.000128259 -0.000007238 -0.000143201 19 1 0.000128270 0.000007217 -0.000143206 ------------------------------------------------------------------- Cartesian Forces: Max 0.007053905 RMS 0.001554045 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 = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004992444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.68659 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701625 0.743476 -0.689961 2 6 0 0.701612 -0.743494 -0.689945 3 6 0 1.856341 -1.415764 -0.072440 4 6 0 2.896475 -0.728604 0.438190 5 6 0 2.896488 0.728569 0.438174 6 6 0 1.856367 1.415738 -0.072471 7 6 0 -0.315888 1.479667 -1.178097 8 6 0 -0.315913 -1.479678 -1.178067 9 1 0 1.835524 -2.505999 -0.063465 10 1 0 3.760047 -1.229700 0.874069 11 1 0 3.760069 1.229660 0.874044 12 1 0 1.835570 2.505974 -0.063520 13 1 0 -0.349713 2.558195 -1.092887 14 1 0 -0.349757 -2.558204 -1.092832 15 16 0 -1.869445 0.000003 0.467357 16 8 0 -1.384626 0.000096 1.788304 17 8 0 -3.106689 -0.000031 -0.209755 18 1 0 -1.136548 1.094445 -1.769504 19 1 0 -1.136562 -1.094456 -1.769489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486970 0.000000 3 C 2.525277 1.471958 0.000000 4 C 2.873518 2.467860 1.347149 0.000000 5 C 2.467860 2.873518 2.437376 1.457173 0.000000 6 C 1.471958 2.525276 2.831503 2.437376 1.347149 7 C 1.347437 2.493199 3.784782 4.219966 3.673668 8 C 2.493200 1.347437 2.438274 3.673667 4.219965 9 H 3.498188 2.187386 1.090471 2.129885 3.440889 10 H 3.961510 3.469375 2.134150 1.089425 2.184161 11 H 3.469375 3.961509 3.393859 2.184161 1.089425 12 H 2.187387 3.498187 3.921804 3.440890 2.129885 13 H 2.135618 3.488380 4.658362 4.866721 4.028585 14 H 3.488381 2.135618 2.685747 4.028584 4.866720 15 S 2.915911 2.915899 4.022096 4.821380 4.821387 16 O 3.323681 3.323708 3.996361 4.547707 4.547688 17 O 3.909815 3.909792 5.162831 6.081827 6.081842 18 H 2.160433 2.814658 4.258939 4.945977 4.612275 19 H 2.814659 2.160434 3.455529 4.612275 4.945977 6 7 8 9 10 6 C 0.000000 7 C 2.438275 0.000000 8 C 3.784782 2.959344 0.000000 9 H 3.921804 4.664388 2.631417 0.000000 10 H 3.393860 5.307099 4.570252 2.492328 0.000000 11 H 2.134150 4.570253 5.307099 4.305571 2.459360 12 H 1.090471 2.631418 4.664388 5.011973 4.305572 13 H 2.685748 1.082418 4.038913 5.610796 5.925132 14 H 4.658362 4.038912 1.082418 2.416149 4.745958 15 S 4.022114 2.703786 2.703763 4.504289 5.776571 16 O 3.996319 3.482939 3.482992 4.480952 5.368044 17 O 5.162865 3.303900 3.303848 5.543171 7.059662 18 H 3.455530 1.082424 2.765745 4.970612 6.030487 19 H 4.258940 2.765747 1.082424 3.706247 5.566280 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745959 2.416151 0.000000 14 H 5.925131 5.610796 5.116399 0.000000 15 S 5.776580 4.504315 3.359805 3.359771 0.000000 16 O 5.368015 4.480886 3.989509 3.989586 1.407107 17 O 7.059682 5.543227 3.863335 3.863256 1.410408 18 H 5.566281 3.706249 1.794292 3.797205 2.595860 19 H 6.030487 4.970614 3.797207 1.794292 2.595850 16 17 18 19 16 O 0.000000 17 O 2.637753 0.000000 18 H 3.730569 2.740830 0.000000 19 H 3.730613 2.740791 2.188901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333534 0.6722654 0.6380766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9782408679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534954030127E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595365 0.000068130 -0.000918609 2 6 0.000595441 -0.000068309 -0.000918682 3 6 0.000257794 0.000008873 -0.000049628 4 6 0.000001044 -0.000007391 0.000482583 5 6 0.000001030 0.000007470 0.000482499 6 6 0.000257703 -0.000008908 -0.000049676 7 6 0.002213800 0.000297307 -0.003546605 8 6 0.002214032 -0.000297608 -0.003546884 9 1 0.000013029 0.000001709 0.000014580 10 1 -0.000025248 0.000001307 0.000087938 11 1 -0.000025246 -0.000001293 0.000087919 12 1 0.000013017 -0.000001711 0.000014568 13 1 0.000298004 0.000001404 -0.000528863 14 1 0.000298037 -0.000001431 -0.000528908 15 16 -0.005092231 0.000000355 0.006383211 16 8 -0.001190094 -0.000000016 0.002430361 17 8 -0.000683117 0.000000131 0.000417805 18 1 0.000128814 -0.000023905 -0.000156800 19 1 0.000128826 0.000023885 -0.000156807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383211 RMS 0.001411898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004629364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.93081 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704392 0.743671 -0.694062 2 6 0 0.704379 -0.743690 -0.694046 3 6 0 1.857535 -1.415743 -0.072713 4 6 0 2.896400 -0.728669 0.440333 5 6 0 2.896413 0.728635 0.440317 6 6 0 1.857561 1.415717 -0.072745 7 6 0 -0.306697 1.480553 -1.193044 8 6 0 -0.306721 -1.480566 -1.193015 9 1 0 1.836256 -2.505957 -0.062878 10 1 0 3.758702 -1.229667 0.878787 11 1 0 3.758723 1.229627 0.878761 12 1 0 1.836302 2.505931 -0.062933 13 1 0 -0.335655 2.559873 -1.118615 14 1 0 -0.335698 -2.559883 -1.118562 15 16 0 -1.877293 0.000004 0.477365 16 8 0 -1.388783 0.000096 1.796145 17 8 0 -3.108927 -0.000030 -0.208216 18 1 0 -1.130465 1.092217 -1.777742 19 1 0 -1.130479 -1.092229 -1.777727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487361 0.000000 3 C 2.525645 1.472236 0.000000 4 C 2.873942 2.468198 1.347045 0.000000 5 C 2.468198 2.873941 2.437382 1.457305 0.000000 6 C 1.472236 2.525645 2.831461 2.437382 1.347045 7 C 1.346951 2.493698 3.785178 4.220002 3.673304 8 C 2.493699 1.346951 2.437884 3.673304 4.220001 9 H 3.498513 2.187488 1.090465 2.129760 3.440890 10 H 3.961909 3.469707 2.134107 1.089405 2.184203 11 H 3.469707 3.961909 3.393789 2.184203 1.089405 12 H 2.187488 3.498513 3.921744 3.440890 2.129760 13 H 2.135540 3.489334 4.659347 4.867341 4.028643 14 H 3.489335 2.135540 2.685726 4.028642 4.867340 15 S 2.930935 2.930924 4.031856 4.829129 4.829135 16 O 3.336977 3.337004 4.004474 4.553254 4.553235 17 O 3.915423 3.915400 5.166076 6.084035 6.084049 18 H 2.159293 2.812757 4.257362 4.944809 4.611695 19 H 2.812759 2.159293 3.455425 4.611694 4.944809 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785178 2.961119 0.000000 9 H 3.921744 4.664953 2.630777 0.000000 10 H 3.393789 5.307093 4.569789 2.492277 0.000000 11 H 2.134107 4.569790 5.307093 4.305479 2.459294 12 H 1.090465 2.630778 4.664953 5.011888 4.305479 13 H 2.685727 1.082270 4.041227 5.611988 5.925705 14 H 4.659347 4.041227 1.082270 2.415525 4.745838 15 S 4.031873 2.729298 2.729277 4.512444 5.782531 16 O 4.004433 3.506839 3.506893 4.487443 5.371263 17 O 5.166110 3.318811 3.318761 5.545775 7.061013 18 H 3.455426 1.082253 2.763996 4.968808 6.029282 19 H 4.257363 2.763997 1.082253 3.706865 5.565972 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745840 2.415527 0.000000 14 H 5.925704 5.611988 5.119756 0.000000 15 S 5.782540 4.512470 3.387732 3.387701 0.000000 16 O 5.371235 4.487377 4.019622 4.019702 1.406351 17 O 7.061033 5.545830 3.882392 3.882316 1.409590 18 H 5.565973 3.706867 1.794487 3.795262 2.614611 19 H 6.029282 4.968809 3.795263 1.794487 2.614602 16 17 18 19 16 O 0.000000 17 O 2.641280 0.000000 18 H 3.745948 2.751495 0.000000 19 H 3.745992 2.751457 2.184447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205416 0.6693259 0.6368566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6694938763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594745227892E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 0.000639571 0.000052538 -0.000954711 2 6 0.000639640 -0.000052696 -0.000954774 3 6 0.000261093 0.000002563 -0.000089880 4 6 -0.000023667 -0.000006336 0.000495388 5 6 -0.000023681 0.000006404 0.000495320 6 6 0.000261013 -0.000002594 -0.000089918 7 6 0.001972052 0.000126914 -0.003215221 8 6 0.001972255 -0.000127174 -0.003215454 9 1 0.000014062 0.000001177 0.000007374 10 1 -0.000028774 0.000001376 0.000090659 11 1 -0.000028772 -0.000001363 0.000090643 12 1 0.000014051 -0.000001179 0.000007363 13 1 0.000249524 -0.000011452 -0.000461416 14 1 0.000249553 0.000011429 -0.000461453 15 16 -0.004460128 0.000000262 0.005733514 16 8 -0.001318642 0.000000005 0.002322337 17 8 -0.000641835 0.000000143 0.000526771 18 1 0.000126337 -0.000035926 -0.000163267 19 1 0.000126348 0.000035908 -0.000163274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733514 RMS 0.001277495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004242714 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.17503 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707612 0.743817 -0.698721 2 6 0 0.707600 -0.743837 -0.698705 3 6 0 1.858855 -1.415753 -0.073217 4 6 0 2.896204 -0.728727 0.442752 5 6 0 2.896217 0.728694 0.442736 6 6 0 1.858881 1.415727 -0.073249 7 6 0 -0.297708 1.480846 -1.207933 8 6 0 -0.297731 -1.480859 -1.207905 9 1 0 1.837139 -2.505941 -0.062659 10 1 0 3.757044 -1.229630 0.884134 11 1 0 3.757066 1.229591 0.884107 12 1 0 1.837184 2.505915 -0.062715 13 1 0 -0.322718 2.560745 -1.143296 14 1 0 -0.322759 -2.560757 -1.143245 15 16 0 -1.884831 0.000004 0.487242 16 8 0 -1.393781 0.000096 1.804378 17 8 0 -3.111243 -0.000030 -0.206162 18 1 0 -1.123809 1.089348 -1.786945 19 1 0 -1.123823 -1.089361 -1.786931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525937 1.472445 0.000000 4 C 2.874244 2.468429 1.346968 0.000000 5 C 2.468429 2.874244 2.437412 1.457421 0.000000 6 C 1.472445 2.525937 2.831480 2.437413 1.346968 7 C 1.346542 2.493826 3.785317 4.219958 3.673091 8 C 2.493826 1.346543 2.437748 3.673090 4.219958 9 H 3.498762 2.187561 1.090455 2.129683 3.440920 10 H 3.962191 3.469940 2.134077 1.089388 2.184236 11 H 3.469940 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921742 3.440920 2.129683 13 H 2.135522 3.489910 4.660136 4.868021 4.029076 14 H 3.489911 2.135522 2.686156 4.029075 4.868021 15 S 2.946274 2.946263 4.041493 4.836458 4.836464 16 O 3.351787 3.351815 4.013681 4.559515 4.559496 17 O 3.921681 3.921659 5.169509 6.086174 6.086188 18 H 2.158177 2.810497 4.255430 4.943425 4.611091 19 H 2.810498 2.158178 3.455389 4.611091 4.943426 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785317 2.961705 0.000000 9 H 3.921742 4.665157 2.630598 0.000000 10 H 3.393747 5.307017 4.569567 2.492272 0.000000 11 H 2.134077 4.569567 5.307017 4.305425 2.459221 12 H 1.090455 2.630600 4.665157 5.011856 4.305425 13 H 2.686157 1.082121 4.042198 5.612848 5.926371 14 H 4.660136 4.042198 1.082121 2.415746 4.746257 15 S 4.041509 2.754174 2.754155 4.520532 5.787942 16 O 4.013639 3.531007 3.531063 4.494985 5.374948 17 O 5.169542 3.333544 3.333496 5.548573 7.062154 18 H 3.455389 1.082113 2.761098 4.966536 6.027856 19 H 4.255431 2.761099 1.082114 3.707709 5.565709 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746258 2.415748 0.000000 14 H 5.926370 5.612848 5.121502 0.000000 15 S 5.787951 4.520557 3.414124 3.414096 0.000000 16 O 5.374921 4.494919 4.048812 4.048893 1.405694 17 O 7.062175 5.548627 3.900213 3.900140 1.408864 18 H 5.565710 3.707710 1.794726 3.792005 2.633962 19 H 6.027856 4.966537 3.792006 1.794726 2.633954 16 17 18 19 16 O 0.000000 17 O 2.644229 0.000000 18 H 3.762573 2.763243 0.000000 19 H 3.762618 2.763207 2.178709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079047 0.6663323 0.6356539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3611006449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649024127807E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666867 0.000040682 -0.000976557 2 6 0.000666929 -0.000040822 -0.000976611 3 6 0.000264676 -0.000002467 -0.000130643 4 6 -0.000049107 -0.000006067 0.000504183 5 6 -0.000049121 0.000006126 0.000504128 6 6 0.000264605 0.000002439 -0.000130670 7 6 0.001753063 0.000007570 -0.002897863 8 6 0.001753241 -0.000007797 -0.002898056 9 1 0.000015638 0.000000673 -0.000000253 10 1 -0.000032254 0.000001512 0.000092541 11 1 -0.000032253 -0.000001500 0.000092528 12 1 0.000015628 -0.000000675 -0.000000261 13 1 0.000208127 -0.000018946 -0.000399834 14 1 0.000208153 0.000018927 -0.000399864 15 16 -0.003873935 0.000000186 0.005121685 16 8 -0.001419238 0.000000023 0.002210130 17 8 -0.000604156 0.000000152 0.000613121 18 1 0.000121563 -0.000043023 -0.000163848 19 1 0.000121574 0.000043006 -0.000163855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121685 RMS 0.001153362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003852199 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41925 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711257 0.743926 -0.703934 2 6 0 0.711245 -0.743946 -0.703918 3 6 0 1.860315 -1.415792 -0.073994 4 6 0 2.895863 -0.728779 0.445455 5 6 0 2.895876 0.728746 0.445439 6 6 0 1.860341 1.415765 -0.074026 7 6 0 -0.288917 1.480666 -1.222690 8 6 0 -0.288939 -1.480681 -1.222663 9 1 0 1.838222 -2.505953 -0.062906 10 1 0 3.755041 -1.229589 0.890133 11 1 0 3.755063 1.229551 0.890106 12 1 0 1.838267 2.505927 -0.062963 13 1 0 -0.310817 2.560975 -1.166839 14 1 0 -0.310857 -2.560988 -1.166789 15 16 0 -1.892018 0.000005 0.496946 16 8 0 -1.399635 0.000097 1.812989 17 8 0 -3.113641 -0.000029 -0.203595 18 1 0 -1.116695 1.086003 -1.796930 19 1 0 -1.116708 -1.086016 -1.796916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472598 0.000000 4 C 2.874449 2.468572 1.346913 0.000000 5 C 2.468572 2.874449 2.437466 1.457525 0.000000 6 C 1.472598 2.526170 2.831557 2.437466 1.346913 7 C 1.346196 2.493661 3.785257 4.219856 3.673003 8 C 2.493661 1.346196 2.437816 3.673002 4.219856 9 H 3.498954 2.187612 1.090441 2.129644 3.440977 10 H 3.962377 3.470093 2.134057 1.089374 2.184261 11 H 3.470093 3.962376 3.393729 2.184260 1.089374 12 H 2.187612 3.498954 3.921797 3.440978 2.129644 13 H 2.135553 3.490187 4.660772 4.868755 4.029812 14 H 3.490187 2.135553 2.686943 4.029811 4.868754 15 S 2.961853 2.961844 4.050982 4.843303 4.843310 16 O 3.368093 3.368121 4.024018 4.566477 4.566458 17 O 3.928569 3.928548 5.173145 6.088226 6.088240 18 H 2.157097 2.807980 4.253243 4.941898 4.610486 19 H 2.807981 2.157098 3.455413 4.610486 4.941898 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785257 2.961347 0.000000 9 H 3.921797 4.665078 2.630786 0.000000 10 H 3.393729 5.306892 4.569544 2.492305 0.000000 11 H 2.134057 4.569545 5.306892 4.305403 2.459140 12 H 1.090442 2.630787 4.665078 5.011880 4.305403 13 H 2.686944 1.081973 4.042100 5.613448 5.927117 14 H 4.660772 4.042100 1.081973 2.416636 4.747113 15 S 4.050998 2.778388 2.778371 4.528571 5.792735 16 O 4.023976 3.555437 3.555493 4.503664 5.379077 17 O 5.173177 3.348145 3.348099 5.551613 7.063063 18 H 3.455414 1.082001 2.757322 4.963922 6.026283 19 H 4.253244 2.757323 1.082002 3.708723 5.565500 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747114 2.416637 0.000000 14 H 5.927116 5.613448 5.121962 0.000000 15 S 5.792744 4.528595 3.439033 3.439007 0.000000 16 O 5.379050 4.503597 4.077131 4.077213 1.405137 17 O 7.063083 5.551665 3.916938 3.916868 1.408234 18 H 5.565500 3.708723 1.794992 3.787742 2.653750 19 H 6.026283 4.963923 3.787744 1.794992 2.653743 16 17 18 19 16 O 0.000000 17 O 2.646589 0.000000 18 H 3.780313 2.775964 0.000000 19 H 3.780358 2.775929 2.172019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954191 0.6632987 0.6344639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0527782431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698291980086E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678131 0.000031693 -0.000983626 2 6 0.000678187 -0.000031817 -0.000983671 3 6 0.000267814 -0.000005443 -0.000169713 4 6 -0.000073799 -0.000006297 0.000508008 5 6 -0.000073813 0.000006350 0.000507965 6 6 0.000267751 0.000005416 -0.000169731 7 6 0.001558637 -0.000067412 -0.002600687 8 6 0.001558792 0.000067215 -0.002600846 9 1 0.000017561 0.000000278 -0.000007897 10 1 -0.000035524 0.000001673 0.000093367 11 1 -0.000035524 -0.000001662 0.000093357 12 1 0.000017553 -0.000000280 -0.000007903 13 1 0.000173995 -0.000022293 -0.000344993 14 1 0.000174017 0.000022277 -0.000345018 15 16 -0.003343432 0.000000121 0.004559236 16 8 -0.001491660 0.000000038 0.002095711 17 8 -0.000569087 0.000000159 0.000676407 18 1 0.000115196 -0.000045609 -0.000159980 19 1 0.000115205 0.000045593 -0.000159987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559236 RMS 0.001040809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003481403 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66347 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715283 0.744005 -0.709677 2 6 0 0.715271 -0.744026 -0.709661 3 6 0 1.861923 -1.415854 -0.075076 4 6 0 2.895360 -0.728826 0.448442 5 6 0 2.895373 0.728793 0.448425 6 6 0 1.861948 1.415827 -0.075108 7 6 0 -0.280316 1.480146 -1.237248 8 6 0 -0.280337 -1.480162 -1.237222 9 1 0 1.839549 -2.505990 -0.063701 10 1 0 3.752671 -1.229545 0.896781 11 1 0 3.752693 1.229507 0.896753 12 1 0 1.839593 2.505964 -0.063757 13 1 0 -0.299822 2.560731 -1.189197 14 1 0 -0.299861 -2.560746 -1.189148 15 16 0 -1.898830 0.000005 0.506446 16 8 0 -1.406336 0.000097 1.821960 17 8 0 -3.116121 -0.000028 -0.200537 18 1 0 -1.109237 1.082374 -1.807512 19 1 0 -1.109249 -1.082389 -1.807499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472706 0.000000 4 C 2.874580 2.468648 1.346874 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472706 2.526359 2.831681 2.437537 1.346874 7 C 1.345902 2.493287 3.785055 4.219719 3.673013 8 C 2.493287 1.345902 2.438031 3.673012 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441056 10 H 3.962491 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441056 2.129633 13 H 2.135620 3.490242 4.661291 4.869522 4.030766 14 H 3.490242 2.135620 2.687982 4.030765 4.869521 15 S 2.977596 2.977587 4.060306 4.849621 4.849627 16 O 3.385831 3.385859 4.035490 4.574109 4.574090 17 O 3.936047 3.936026 5.176990 6.090175 6.090188 18 H 2.156063 2.805324 4.250914 4.940301 4.609900 19 H 2.805325 2.156064 3.455481 4.609899 4.940301 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785055 2.960308 0.000000 9 H 3.921898 4.664796 2.631234 0.000000 10 H 3.393730 5.306740 4.569675 2.492363 0.000000 11 H 2.134045 4.569676 5.306740 4.305407 2.459052 12 H 1.090426 2.631235 4.664797 5.011955 4.305408 13 H 2.687982 1.081829 4.041226 5.613851 5.927917 14 H 4.661291 4.041225 1.081829 2.417997 4.748286 15 S 4.060321 2.801941 2.801926 4.536580 5.796863 16 O 4.035448 3.580115 3.580172 4.513531 5.383617 17 O 5.177021 3.362659 3.362615 5.554929 7.063719 18 H 3.455481 1.081912 2.752980 4.961107 6.024643 19 H 4.250914 2.752981 1.081912 3.709836 5.565344 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748286 2.417998 0.000000 14 H 5.927917 5.613851 5.121477 0.000000 15 S 5.796873 4.536604 3.462564 3.462540 0.000000 16 O 5.383590 4.513465 4.104667 4.104750 1.404681 17 O 7.063739 5.554981 3.932744 3.932677 1.407701 18 H 5.565345 3.709837 1.795273 3.782828 2.673833 19 H 6.024643 4.961108 3.782829 1.795273 2.673828 16 17 18 19 16 O 0.000000 17 O 2.648369 0.000000 18 H 3.799034 2.789543 0.000000 19 H 3.799080 2.789510 2.164764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830630 0.6602394 0.6332817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7442946408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743056534299E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675476 0.000024858 -0.000976657 2 6 0.000675525 -0.000024969 -0.000976697 3 6 0.000269803 -0.000006259 -0.000204642 4 6 -0.000096376 -0.000006859 0.000505990 5 6 -0.000096392 0.000006906 0.000505958 6 6 0.000269746 0.000006234 -0.000204654 7 6 0.001388569 -0.000107151 -0.002327695 8 6 0.001388704 0.000106978 -0.002327826 9 1 0.000019587 0.000000038 -0.000015068 10 1 -0.000038412 0.000001834 0.000092988 11 1 -0.000038412 -0.000001825 0.000092981 12 1 0.000019579 -0.000000040 -0.000015072 13 1 0.000146583 -0.000022702 -0.000297089 14 1 0.000146602 0.000022687 -0.000297109 15 16 -0.002873846 0.000000067 0.004052912 16 8 -0.001537010 0.000000051 0.001980584 17 8 -0.000535498 0.000000163 0.000717305 18 1 0.000107882 -0.000044584 -0.000153101 19 1 0.000107890 0.000044569 -0.000153107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052912 RMS 0.000940193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003155383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90770 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719636 0.744063 -0.715907 2 6 0 0.719625 -0.744084 -0.715892 3 6 0 1.863678 -1.415931 -0.076481 4 6 0 2.894685 -0.728869 0.451696 5 6 0 2.894698 0.728836 0.451679 6 6 0 1.863703 1.415904 -0.076513 7 6 0 -0.271887 1.479412 -1.251555 8 6 0 -0.271907 -1.479429 -1.251529 9 1 0 1.841150 -2.506048 -0.065095 10 1 0 3.749929 -1.229500 0.904041 11 1 0 3.749951 1.229463 0.904012 12 1 0 1.841194 2.506022 -0.065152 13 1 0 -0.289580 2.560174 -1.210365 14 1 0 -0.289617 -2.560190 -1.210318 15 16 0 -1.905258 0.000005 0.515723 16 8 0 -1.413855 0.000097 1.831260 17 8 0 -3.118674 -0.000027 -0.197024 18 1 0 -1.101535 1.078657 -1.818527 19 1 0 -1.101547 -1.078672 -1.818514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874659 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345650 2.492783 3.784765 4.219567 3.673095 8 C 2.492783 1.345650 2.438339 3.673095 4.219567 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962557 3.470239 2.134038 1.089353 2.184292 11 H 3.470239 3.962557 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.135712 3.490146 4.661719 4.870298 4.031850 14 H 3.490147 2.135712 2.689163 4.031850 4.870297 15 S 2.993427 2.993418 4.069454 4.855390 4.855396 16 O 3.404898 3.404927 4.048066 4.582370 4.582351 17 O 3.944051 3.944031 5.181037 6.092006 6.092019 18 H 2.155084 2.802644 4.248551 4.938708 4.609348 19 H 2.802644 2.155085 3.455573 4.609348 4.938708 6 7 8 9 10 6 C 0.000000 7 C 2.438340 0.000000 8 C 3.784765 2.958841 0.000000 9 H 3.922033 4.664386 2.631840 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569915 5.306580 4.305430 2.458963 12 H 1.090409 2.631841 4.664387 5.012069 4.305430 13 H 2.689164 1.081692 4.039852 5.614112 5.928742 14 H 4.661719 4.039851 1.081692 2.419636 4.749651 15 S 4.069469 2.824857 2.824843 4.544581 5.800311 16 O 4.048024 3.605026 3.605085 4.524598 5.388535 17 O 5.181068 3.377125 3.377083 5.558543 7.064110 18 H 3.455573 1.081840 2.748376 4.958228 6.023012 19 H 4.248551 2.748377 1.081841 3.710976 5.565238 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749652 2.419637 0.000000 14 H 5.928741 5.614113 5.120364 0.000000 15 S 5.800320 4.544605 3.484862 3.484840 0.000000 16 O 5.388508 4.524531 4.131522 4.131607 1.404320 17 O 7.064130 5.558593 3.947818 3.947754 1.407262 18 H 5.565238 3.710977 1.795558 3.777610 2.694101 19 H 6.023011 4.958229 3.777610 1.795557 2.694096 16 17 18 19 16 O 0.000000 17 O 2.649593 0.000000 18 H 3.818610 2.803868 0.000000 19 H 3.818655 2.803837 2.157329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708201 0.6571677 0.6321026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4355262940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783803839056E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661693 0.000019636 -0.000957277 2 6 0.000661737 -0.000019734 -0.000957309 3 6 0.000270042 -0.000005282 -0.000233273 4 6 -0.000115692 -0.000007639 0.000497588 5 6 -0.000115708 0.000007681 0.000497565 6 6 0.000269989 0.000005259 -0.000233278 7 6 0.001241273 -0.000121494 -0.002081024 8 6 0.001241392 0.000121341 -0.002081132 9 1 0.000021468 -0.000000034 -0.000021296 10 1 -0.000040759 0.000001984 0.000091347 11 1 -0.000040760 -0.000001975 0.000091342 12 1 0.000021461 0.000000033 -0.000021298 13 1 0.000124923 -0.000021239 -0.000255871 14 1 0.000124939 0.000021226 -0.000255886 15 16 -0.002466596 0.000000022 0.003605381 16 8 -0.001557417 0.000000063 0.001866019 17 8 -0.000502367 0.000000167 0.000737377 18 1 0.000100188 -0.000041096 -0.000144483 19 1 0.000100195 0.000041083 -0.000144490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605381 RMS 0.000851169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002900279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.15193 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724264 0.744106 -0.722569 2 6 0 0.724253 -0.744128 -0.722554 3 6 0 1.865576 -1.416015 -0.078207 4 6 0 2.893839 -0.728907 0.455188 5 6 0 2.893852 0.728874 0.455171 6 6 0 1.865601 1.415988 -0.078239 7 6 0 -0.263610 1.478572 -1.265576 8 6 0 -0.263630 -1.478590 -1.265551 9 1 0 1.843037 -2.506118 -0.067100 10 1 0 3.746825 -1.229457 0.911848 11 1 0 3.746847 1.229420 0.911819 12 1 0 1.843080 2.506092 -0.067157 13 1 0 -0.279937 2.559438 -1.230377 14 1 0 -0.279973 -2.559456 -1.230331 15 16 0 -1.911309 0.000005 0.524775 16 8 0 -1.422142 0.000097 1.840856 17 8 0 -3.121285 -0.000027 -0.193113 18 1 0 -1.093671 1.075014 -1.829838 19 1 0 -1.093682 -1.075031 -1.829826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472833 2.526641 2.832003 2.437702 1.346830 7 C 1.345434 2.492216 3.784431 4.219417 3.673225 8 C 2.492216 1.345434 2.438693 3.673225 4.219416 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441244 2.129660 13 H 2.135819 3.489961 4.662076 4.871058 4.032986 14 H 3.489962 2.135819 2.690396 4.032985 4.871057 15 S 3.009285 3.009277 4.078427 4.860618 4.860624 16 O 3.425164 3.425193 4.061683 4.591210 4.591191 17 O 3.952506 3.952487 5.185269 6.093708 6.093722 18 H 2.154166 2.800036 4.246243 4.937176 4.608841 19 H 2.800036 2.154167 3.455669 4.608841 4.937176 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784431 2.957162 0.000000 9 H 3.922187 4.663911 2.632517 0.000000 10 H 3.393767 5.306428 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306428 4.305464 2.458876 12 H 1.090393 2.632517 4.663911 5.012211 4.305464 13 H 2.690397 1.081563 4.038215 5.614276 5.929559 14 H 4.662076 4.038215 1.081563 2.421389 4.751098 15 S 4.078441 2.847179 2.847167 4.552591 5.803093 16 O 4.061640 3.630151 3.630211 4.536828 5.393800 17 O 5.185299 3.391569 3.391529 5.562452 7.064232 18 H 3.455669 1.081782 2.743771 4.955402 6.021447 19 H 4.246243 2.743772 1.081782 3.712079 5.565171 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751099 2.421390 0.000000 14 H 5.929559 5.614277 5.118894 0.000000 15 S 5.803102 4.552614 3.506086 3.506065 0.000000 16 O 5.393773 4.536761 4.157804 4.157890 1.404049 17 O 7.064251 5.562501 3.962327 3.962266 1.406914 18 H 5.565172 3.712080 1.795838 3.772384 2.714476 19 H 6.021447 4.955402 3.772384 1.795838 2.714472 16 17 18 19 16 O 0.000000 17 O 2.650305 0.000000 18 H 3.838923 2.818830 0.000000 19 H 3.838969 2.818801 2.150044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586817 0.6540947 0.6309226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1264901148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820981556666E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639716 0.000015629 -0.000927580 2 6 0.000639756 -0.000015717 -0.000927609 3 6 0.000268102 -0.000003098 -0.000254148 4 6 -0.000130917 -0.000008552 0.000482742 5 6 -0.000130933 0.000008590 0.000482727 6 6 0.000268053 0.000003076 -0.000254148 7 6 0.001114414 -0.000119548 -0.001861241 8 6 0.001114518 0.000119411 -0.001861331 9 1 0.000022998 0.000000047 -0.000026230 10 1 -0.000042442 0.000002115 0.000088489 11 1 -0.000042443 -0.000002107 0.000088486 12 1 0.000022992 -0.000000049 -0.000026231 13 1 0.000107899 -0.000018779 -0.000220827 14 1 0.000107913 0.000018768 -0.000220840 15 16 -0.002120100 -0.000000017 0.003216019 16 8 -0.001555730 0.000000074 0.001753174 17 8 -0.000468931 0.000000169 0.000738837 18 1 0.000092565 -0.000036254 -0.000135142 19 1 0.000092572 0.000036242 -0.000135148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216019 RMS 0.000772913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.39617 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729114 0.744137 -0.729598 2 6 0 0.729103 -0.744160 -0.729583 3 6 0 1.867605 -1.416099 -0.080235 4 6 0 2.892831 -0.728941 0.458877 5 6 0 2.892844 0.728908 0.458860 6 6 0 1.867629 1.416072 -0.080267 7 6 0 -0.255465 1.477709 -1.279296 8 6 0 -0.255483 -1.477728 -1.279272 9 1 0 1.845203 -2.506197 -0.069687 10 1 0 3.743388 -1.229416 0.920112 11 1 0 3.743409 1.229380 0.920083 12 1 0 1.845246 2.506170 -0.069744 13 1 0 -0.270757 2.558627 -1.249300 14 1 0 -0.270792 -2.558646 -1.249255 15 16 0 -1.917010 0.000005 0.533615 16 8 0 -1.431130 0.000098 1.850709 17 8 0 -3.123935 -0.000026 -0.188872 18 1 0 -1.085701 1.071567 -1.841348 19 1 0 -1.085711 -1.071585 -1.841336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346818 7 C 1.345247 2.491637 3.784085 4.219278 3.673381 8 C 2.491638 1.345247 2.439055 3.673381 4.219278 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.135932 3.489732 4.662377 4.871782 4.034111 14 H 3.489732 2.135933 2.691609 4.034110 4.871782 15 S 3.025130 3.025123 4.087233 4.865339 4.865345 16 O 3.446481 3.446510 4.076249 4.600579 4.600560 17 O 3.961331 3.961313 5.189656 6.095274 6.095287 18 H 2.153312 2.797570 4.244056 4.935745 4.608382 19 H 2.797570 2.153312 3.455755 4.608382 4.935744 6 7 8 9 10 6 C 0.000000 7 C 2.439056 0.000000 8 C 3.784085 2.955437 0.000000 9 H 3.922347 4.663417 2.633197 0.000000 10 H 3.393794 5.306292 4.570549 2.492584 0.000000 11 H 2.134035 4.570550 5.306292 4.305503 2.458795 12 H 1.090378 2.633198 4.663418 5.012367 4.305503 13 H 2.691610 1.081443 4.036496 5.614376 5.930344 14 H 4.662377 4.036495 1.081443 2.423132 4.752541 15 S 4.087247 2.868970 2.868958 4.560622 5.805253 16 O 4.076206 3.655469 3.655529 4.550142 5.399383 17 O 5.189685 3.406001 3.405964 5.566635 7.064089 18 H 3.455755 1.081733 2.739360 4.952714 6.019990 19 H 4.244057 2.739361 1.081733 3.713100 5.565133 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752541 2.423132 0.000000 14 H 5.930343 5.614376 5.117273 0.000000 15 S 5.805262 4.560644 3.526398 3.526380 0.000000 16 O 5.399356 4.550074 4.183610 4.183698 1.403858 17 O 7.064108 5.566683 3.976410 3.976352 1.406646 18 H 5.565133 3.713100 1.796108 3.767372 2.734917 19 H 6.019989 4.952714 3.767373 1.796108 2.734914 16 17 18 19 16 O 0.000000 17 O 2.650562 0.000000 18 H 3.859877 2.834323 0.000000 19 H 3.859924 2.834295 2.143151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466461 0.6510288 0.6297380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8173292244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854990325615E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612198 0.000012559 -0.000889822 2 6 0.000612233 -0.000012639 -0.000889847 3 6 0.000263749 -0.000000319 -0.000266740 4 6 -0.000141576 -0.000009490 0.000461925 5 6 -0.000141592 0.000009525 0.000461916 6 6 0.000263702 0.000000298 -0.000266736 7 6 0.001005406 -0.000108674 -0.001667646 8 6 0.001005499 0.000108551 -0.001667721 9 1 0.000024036 0.000000249 -0.000029693 10 1 -0.000043385 0.000002223 0.000084555 11 1 -0.000043386 -0.000002216 0.000084552 12 1 0.000024030 -0.000000251 -0.000029693 13 1 0.000094465 -0.000015964 -0.000191316 14 1 0.000094478 0.000015954 -0.000191327 15 16 -0.001830508 -0.000000047 0.002881701 16 8 -0.001535247 0.000000082 0.001643175 17 8 -0.000434794 0.000000170 0.000724318 18 1 0.000085343 -0.000030969 -0.000125797 19 1 0.000085349 0.000030958 -0.000125803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881701 RMS 0.000704324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.64043 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734140 0.744161 -0.736926 2 6 0 0.734129 -0.744184 -0.736911 3 6 0 1.869747 -1.416180 -0.082531 4 6 0 2.891680 -0.728970 0.462710 5 6 0 2.891692 0.728938 0.462693 6 6 0 1.869771 1.416152 -0.082564 7 6 0 -0.247427 1.476878 -1.292718 8 6 0 -0.247445 -1.476898 -1.292695 9 1 0 1.847624 -2.506277 -0.072789 10 1 0 3.739659 -1.229378 0.928726 11 1 0 3.739681 1.229343 0.928697 12 1 0 1.847666 2.506250 -0.072846 13 1 0 -0.261924 2.557813 -1.267226 14 1 0 -0.261958 -2.557832 -1.267182 15 16 0 -1.922401 0.000005 0.542267 16 8 0 -1.440743 0.000098 1.860782 17 8 0 -3.126596 -0.000024 -0.184378 18 1 0 -1.077658 1.068389 -1.852993 19 1 0 -1.077668 -1.068407 -1.852981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345085 2.491082 3.783749 4.219157 3.673547 8 C 2.491082 1.345085 2.439403 3.673547 4.219156 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441430 2.129702 13 H 2.136047 3.489489 4.662632 4.872457 4.035182 14 H 3.489490 2.136047 2.692756 4.035182 4.872457 15 S 3.040939 3.040932 4.095893 4.869611 4.869617 16 O 3.468693 3.468723 4.091657 4.610427 4.610408 17 O 3.970441 3.970424 5.194162 6.096699 6.096711 18 H 2.152520 2.795287 4.242029 4.934432 4.607968 19 H 2.795287 2.152520 3.455820 4.607967 4.934432 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783749 2.953775 0.000000 9 H 3.922504 4.662938 2.633839 0.000000 10 H 3.393821 5.306175 4.570884 2.492649 0.000000 11 H 2.134036 4.570885 5.306175 4.305544 2.458721 12 H 1.090366 2.633840 4.662938 5.012528 4.305544 13 H 2.692756 1.081333 4.034817 5.614435 5.931079 14 H 4.662632 4.034817 1.081333 2.424783 4.753919 15 S 4.095907 2.890305 2.890294 4.568679 5.806863 16 O 4.091614 3.680957 3.681018 4.564425 5.405267 17 O 5.194190 3.420420 3.420385 5.571052 7.063695 18 H 3.455820 1.081690 2.735264 4.950216 6.018658 19 H 4.242029 2.735264 1.081691 3.714012 5.565110 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753920 2.424783 0.000000 14 H 5.931079 5.614435 5.115644 0.000000 15 S 5.806873 4.568702 3.545959 3.545942 0.000000 16 O 5.405240 4.564357 4.209032 4.209121 1.403737 17 O 7.063713 5.571098 3.990167 3.990112 1.406450 18 H 5.565110 3.714012 1.796365 3.762714 2.755414 19 H 6.018657 4.950216 3.762714 1.796365 2.755411 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.881392 2.850251 0.000000 19 H 3.881439 2.850225 2.136796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347163 0.6479752 0.6285457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5082616103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886181316679E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581295 0.000010234 -0.000846230 2 6 0.000581327 -0.000010307 -0.000846252 3 6 0.000256983 0.000002554 -0.000271391 4 6 -0.000147587 -0.000010369 0.000436055 5 6 -0.000147603 0.000010400 0.000436050 6 6 0.000256939 -0.000002573 -0.000271383 7 6 0.000911761 -0.000094128 -0.001498588 8 6 0.000911843 0.000094018 -0.001498653 9 1 0.000024523 0.000000520 -0.000031687 10 1 -0.000043569 0.000002306 0.000079748 11 1 -0.000043570 -0.000002300 0.000079746 12 1 0.000024517 -0.000000522 -0.000031687 13 1 0.000083749 -0.000013215 -0.000166644 14 1 0.000083761 0.000013206 -0.000166654 15 16 -0.001592427 -0.000000073 0.002597570 16 8 -0.001499509 0.000000089 0.001537080 17 8 -0.000399897 0.000000171 0.000696729 18 1 0.000078729 -0.000025863 -0.000116903 19 1 0.000078735 0.000025852 -0.000116908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597570 RMS 0.000644196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.88469 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739301 0.744178 -0.744485 2 6 0 0.739291 -0.744202 -0.744470 3 6 0 1.871984 -1.416252 -0.085051 4 6 0 2.890410 -0.728996 0.466632 5 6 0 2.890423 0.728964 0.466615 6 6 0 1.872007 1.416225 -0.085083 7 6 0 -0.239474 1.476110 -1.305862 8 6 0 -0.239492 -1.476131 -1.305839 9 1 0 1.850263 -2.506355 -0.076316 10 1 0 3.735693 -1.229345 0.937576 11 1 0 3.735714 1.229311 0.937546 12 1 0 1.850304 2.506329 -0.076373 13 1 0 -0.253348 2.557037 -1.284267 14 1 0 -0.253380 -2.557057 -1.284224 15 16 0 -1.927532 0.000004 0.550769 16 8 0 -1.450904 0.000099 1.871043 17 8 0 -3.129243 -0.000023 -0.179715 18 1 0 -1.069555 1.065509 -1.864741 19 1 0 -1.069564 -1.065530 -1.864730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490568 3.783437 4.219053 3.673712 8 C 2.490568 1.344943 2.439721 3.673711 4.219053 9 H 3.499522 2.187664 1.090354 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922651 3.441511 2.129720 13 H 2.136158 3.489254 4.662851 4.873076 4.036177 14 H 3.489254 2.136159 2.693812 4.036177 4.873076 15 S 3.056710 3.056702 4.104432 4.873509 4.873515 16 O 3.491652 3.491682 4.107789 4.620709 4.620690 17 O 3.979753 3.979737 5.198743 6.097983 6.097995 18 H 2.151787 2.793204 4.240175 4.933242 4.607592 19 H 2.793204 2.151788 3.455860 4.607592 4.933242 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783437 2.952241 0.000000 9 H 3.922650 4.662491 2.634419 0.000000 10 H 3.393847 5.306078 4.571205 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090355 2.634420 4.662491 5.012684 4.305583 13 H 2.693812 1.081232 4.033249 5.614469 5.931755 14 H 4.662851 4.033249 1.081231 2.426299 4.755199 15 S 4.104446 2.911272 2.911262 4.576768 5.808015 16 O 4.107745 3.706601 3.706663 4.579543 5.411439 17 O 5.198770 3.434813 3.434780 5.575650 7.063067 18 H 3.455860 1.081652 2.731540 4.947931 6.017454 19 H 4.240175 2.731540 1.081652 3.714807 5.565092 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755199 2.426299 0.000000 14 H 5.931755 5.614470 5.114094 0.000000 15 S 5.808024 4.576790 3.564921 3.564904 0.000000 16 O 5.411412 4.579474 4.234153 4.234243 1.403673 17 O 7.063085 5.575694 4.003669 4.003617 1.406313 18 H 5.565092 3.714808 1.796608 3.758475 2.775988 19 H 6.017453 4.947931 3.758475 1.796608 2.775986 16 17 18 19 16 O 0.000000 17 O 2.649986 0.000000 18 H 3.903409 2.866529 0.000000 19 H 3.903457 2.866506 2.131039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228979 0.6449364 0.6273432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1995168937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914858817652E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548681 0.000008501 -0.000798867 2 6 0.000548711 -0.000008569 -0.000798887 3 6 0.000248002 0.000005179 -0.000269128 4 6 -0.000149203 -0.000011090 0.000406355 5 6 -0.000149219 0.000011119 0.000406354 6 6 0.000247959 -0.000005197 -0.000269117 7 6 0.000831218 -0.000079167 -0.001351799 8 6 0.000831293 0.000079066 -0.001351858 9 1 0.000024466 0.000000809 -0.000032358 10 1 -0.000043029 0.000002360 0.000074312 11 1 -0.000043030 -0.000002355 0.000074311 12 1 0.000024460 -0.000000811 -0.000032358 13 1 0.000075080 -0.000010762 -0.000146115 14 1 0.000075091 0.000010754 -0.000146123 15 16 -0.001399527 -0.000000095 0.002357764 16 8 -0.001452104 0.000000096 0.001435856 17 8 -0.000364496 0.000000171 0.000659069 18 1 0.000072821 -0.000021285 -0.000108704 19 1 0.000072826 0.000021276 -0.000108708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357764 RMS 0.000591365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997004 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.12896 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744564 0.744192 -0.752211 2 6 0 0.744554 -0.744216 -0.752197 3 6 0 1.874293 -1.416317 -0.087745 4 6 0 2.889052 -0.729019 0.470588 5 6 0 2.889064 0.728987 0.470571 6 6 0 1.874316 1.416289 -0.087777 7 6 0 -0.231583 1.475420 -1.318758 8 6 0 -0.231600 -1.475442 -1.318736 9 1 0 1.853074 -2.506429 -0.080163 10 1 0 3.731547 -1.229316 0.946546 11 1 0 3.731568 1.229282 0.946516 12 1 0 1.853114 2.506402 -0.080220 13 1 0 -0.244953 2.556322 -1.300542 14 1 0 -0.244985 -2.556344 -1.300500 15 16 0 -1.932459 0.000004 0.559161 16 8 0 -1.461535 0.000100 1.881460 17 8 0 -3.131846 -0.000022 -0.174962 18 1 0 -1.061389 1.062930 -1.876584 19 1 0 -1.061398 -1.062951 -1.876573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344817 2.490104 3.783153 4.218965 3.673866 8 C 2.490104 1.344817 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.136265 3.489035 4.663040 4.873638 4.037085 14 H 3.489035 2.136265 2.694768 4.037085 4.873638 15 S 3.072453 3.072446 4.112884 4.877119 4.877125 16 O 3.515220 3.515250 4.124531 4.631390 4.631370 17 O 3.989188 3.989173 5.203357 6.099129 6.099140 18 H 2.151111 2.791318 4.238495 4.932167 4.607247 19 H 2.791318 2.151111 3.455873 4.607247 4.932167 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783153 2.950861 0.000000 9 H 3.922783 4.662084 2.634931 0.000000 10 H 3.393871 5.305996 4.571500 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634931 4.662084 5.012831 4.305618 13 H 2.694768 1.081139 4.031827 5.614489 5.932370 14 H 4.663040 4.031827 1.081139 2.427666 4.756366 15 S 4.112898 2.931964 2.931955 4.584889 5.808809 16 O 4.124486 3.732392 3.732455 4.595354 5.417898 17 O 5.203383 3.449162 3.449131 5.580366 7.062230 18 H 3.455873 1.081617 2.728200 4.945861 6.016368 19 H 4.238495 2.728200 1.081618 3.715490 5.565070 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756366 2.427666 0.000000 14 H 5.932370 5.614490 5.112666 0.000000 15 S 5.808818 4.584911 3.583425 3.583410 0.000000 16 O 5.417870 4.595284 4.259047 4.259139 1.403654 17 O 7.062248 5.580408 4.016961 4.016912 1.406223 18 H 5.565070 3.715490 1.796835 3.754668 2.796682 19 H 6.016368 4.945861 3.754668 1.796835 2.796681 16 17 18 19 16 O 0.000000 17 O 2.649304 0.000000 18 H 3.925891 2.883084 0.000000 19 H 3.925940 2.883063 2.125880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111962 0.6419120 0.6261275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8912873433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941286360569E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515599 0.000007244 -0.000749594 2 6 0.000515627 -0.000007306 -0.000749613 3 6 0.000237176 0.000007364 -0.000261376 4 6 -0.000146937 -0.000011583 0.000374184 5 6 -0.000146953 0.000011609 0.000374186 6 6 0.000237134 -0.000007381 -0.000261363 7 6 0.000761805 -0.000065501 -0.001224705 8 6 0.000761876 0.000065408 -0.001224758 9 1 0.000023928 0.000001074 -0.000031943 10 1 -0.000041850 0.000002383 0.000068501 11 1 -0.000041852 -0.000002378 0.000068500 12 1 0.000023923 -0.000001076 -0.000031941 13 1 0.000067967 -0.000008694 -0.000129062 14 1 0.000067977 0.000008686 -0.000129069 15 16 -0.001245068 -0.000000113 0.002155995 16 8 -0.001396547 0.000000103 0.001340318 17 8 -0.000329075 0.000000170 0.000614331 18 1 0.000067633 -0.000017373 -0.000101293 19 1 0.000067638 0.000017364 -0.000101297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155995 RMS 0.000544795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248327 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.37323 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749901 0.744202 -0.760047 2 6 0 0.749891 -0.744227 -0.760033 3 6 0 1.876656 -1.416372 -0.090564 4 6 0 2.887634 -0.729038 0.474524 5 6 0 2.887646 0.729007 0.474507 6 6 0 1.876679 1.416344 -0.090596 7 6 0 -0.223730 1.474809 -1.331440 8 6 0 -0.223746 -1.474832 -1.331418 9 1 0 1.856010 -2.506495 -0.084228 10 1 0 3.727280 -1.229291 0.955529 11 1 0 3.727301 1.229257 0.955499 12 1 0 1.856049 2.506468 -0.084284 13 1 0 -0.236682 2.555677 -1.316169 14 1 0 -0.236713 -2.555700 -1.316128 15 16 0 -1.937242 0.000003 0.567490 16 8 0 -1.472566 0.000101 1.892013 17 8 0 -3.134377 -0.000021 -0.170196 18 1 0 -1.053147 1.060631 -1.888530 19 1 0 -1.053155 -1.060653 -1.888520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346784 0.000000 5 C 2.468665 2.874805 2.438044 1.458046 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346784 7 C 1.344706 2.489692 3.782899 4.218890 3.674006 8 C 2.489692 1.344705 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136366 3.488837 4.663205 4.874145 4.037904 14 H 3.488837 2.136366 2.695626 4.037904 4.874145 15 S 3.088191 3.088184 4.121284 4.880530 4.880537 16 O 3.539275 3.539306 4.141775 4.642442 4.642422 17 O 3.998675 3.998661 5.207960 6.100143 6.100154 18 H 2.150484 2.789617 4.236977 4.931196 4.606926 19 H 2.789617 2.150484 3.455861 4.606925 4.931195 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949641 0.000000 9 H 3.922899 4.661720 2.635374 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635374 4.661721 5.012963 4.305648 13 H 2.695626 1.081054 4.030559 5.614502 5.932924 14 H 4.663206 4.030559 1.081054 2.428886 4.757418 15 S 4.121297 2.952475 2.952467 4.593042 5.809351 16 O 4.141730 3.758324 3.758388 4.611721 5.424648 17 O 5.207984 3.463448 3.463420 5.585138 7.061211 18 H 3.455861 1.081585 2.725225 4.943995 6.015388 19 H 4.236976 2.725225 1.081585 3.716069 5.565035 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757418 2.428886 0.000000 14 H 5.932924 5.614502 5.111377 0.000000 15 S 5.809360 4.593064 3.601603 3.601588 0.000000 16 O 5.424620 4.611649 4.283785 4.283878 1.403668 17 O 7.061228 5.585179 4.030072 4.030026 1.406169 18 H 5.565035 3.716069 1.797047 3.751274 2.817550 19 H 6.015388 4.943995 3.751274 1.797047 2.817550 16 17 18 19 16 O 0.000000 17 O 2.648456 0.000000 18 H 3.948815 2.899857 0.000000 19 H 3.948864 2.899838 2.121283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996158 0.6389001 0.6248961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5837060992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965694460734E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482967 0.000006365 -0.000700027 2 6 0.000482995 -0.000006422 -0.000700046 3 6 0.000225009 0.000009041 -0.000249715 4 6 -0.000141490 -0.000011819 0.000340892 5 6 -0.000141508 0.000011840 0.000340901 6 6 0.000224974 -0.000009057 -0.000249706 7 6 0.000701830 -0.000053803 -0.001114689 8 6 0.000701889 0.000053720 -0.001114729 9 1 0.000023003 0.000001284 -0.000030710 10 1 -0.000040145 0.000002374 0.000062552 11 1 -0.000040147 -0.000002371 0.000062553 12 1 0.000023000 -0.000001286 -0.000030710 13 1 0.000062056 -0.000007012 -0.000114880 14 1 0.000062060 0.000007005 -0.000114881 15 16 -0.001122381 -0.000000129 0.001986072 16 8 -0.001336128 0.000000116 0.001251080 17 8 -0.000294232 0.000000161 0.000565373 18 1 0.000063121 -0.000014126 -0.000094662 19 1 0.000063127 0.000014119 -0.000094668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986072 RMS 0.000503620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517026 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.61751 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755288 0.744210 -0.767942 2 6 0 0.755279 -0.744236 -0.767929 3 6 0 1.879054 -1.416420 -0.093464 4 6 0 2.886189 -0.729056 0.478392 5 6 0 2.886200 0.729025 0.478375 6 6 0 1.879076 1.416392 -0.093495 7 6 0 -0.215894 1.474274 -1.343942 8 6 0 -0.215909 -1.474298 -1.343920 9 1 0 1.859025 -2.506553 -0.088412 10 1 0 3.722952 -1.229268 0.964429 11 1 0 3.722972 1.229235 0.964399 12 1 0 1.859064 2.506526 -0.088469 13 1 0 -0.228488 2.555101 -1.331255 14 1 0 -0.228518 -2.555125 -1.331215 15 16 0 -1.941935 0.000003 0.575796 16 8 0 -1.483938 0.000102 1.902681 17 8 0 -3.136812 -0.000019 -0.165487 18 1 0 -1.044810 1.058586 -1.900594 19 1 0 -1.044818 -1.058609 -1.900584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344605 2.489328 3.782673 4.218824 3.674129 8 C 2.489328 1.344605 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 H 2.136461 3.488662 4.663351 4.874600 4.038639 14 H 3.488662 2.136461 2.696393 4.038639 4.874600 15 S 3.103948 3.103941 4.129664 4.883830 4.883836 16 O 3.563714 3.563746 4.159428 4.653845 4.653825 17 O 4.008151 4.008137 5.212513 6.101034 6.101044 18 H 2.149904 2.788085 4.235605 4.930313 4.606620 19 H 2.788085 2.149904 3.455827 4.606620 4.930313 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948572 0.000000 9 H 3.923000 4.661398 2.635755 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635755 4.661398 5.013079 4.305674 13 H 2.696393 1.080975 4.029439 5.614510 5.933422 14 H 4.663351 4.029439 1.080975 2.429970 4.758360 15 S 4.129678 2.972892 2.972884 4.601228 5.809741 16 O 4.159382 3.784399 3.784464 4.628517 5.431700 17 O 5.212537 3.477652 3.477625 5.589905 7.060037 18 H 3.455827 1.081555 2.722584 4.942315 6.014498 19 H 4.235605 2.722584 1.081555 3.716559 5.564984 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758360 2.429970 0.000000 14 H 5.933422 5.614510 5.110226 0.000000 15 S 5.809750 4.601250 3.619568 3.619554 0.000000 16 O 5.431671 4.628445 4.308424 4.308520 1.403704 17 O 7.060053 5.589944 4.043019 4.042977 1.406140 18 H 5.564984 3.716559 1.797244 3.748257 2.838651 19 H 6.014497 4.942315 3.748257 1.797244 2.838651 16 17 18 19 16 O 0.000000 17 O 2.647510 0.000000 18 H 3.972169 2.916799 0.000000 19 H 3.972219 2.916782 2.117195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881608 0.6358980 0.6236462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2768523138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988288104821E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451496 0.000005757 -0.000651533 2 6 0.000451520 -0.000005810 -0.000651550 3 6 0.000212008 0.000010217 -0.000235602 4 6 -0.000133603 -0.000011775 0.000307675 5 6 -0.000133618 0.000011795 0.000307678 6 6 0.000211975 -0.000010234 -0.000235589 7 6 0.000649815 -0.000044156 -0.001019263 8 6 0.000649868 0.000044080 -0.001019299 9 1 0.000021811 0.000001426 -0.000028940 10 1 -0.000038054 0.000002337 0.000056684 11 1 -0.000038055 -0.000002333 0.000056682 12 1 0.000021806 -0.000001428 -0.000028939 13 1 0.000057086 -0.000005670 -0.000103034 14 1 0.000057095 0.000005663 -0.000103041 15 16 -0.001025195 -0.000000142 0.001842245 16 8 -0.001273786 0.000000121 0.001168564 17 8 -0.000260621 0.000000160 0.000514787 18 1 0.000059224 -0.000011474 -0.000088762 19 1 0.000059227 0.000011466 -0.000088763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842245 RMS 0.000467135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.86179 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760708 0.744216 -0.775857 2 6 0 0.760699 -0.744242 -0.775843 3 6 0 1.881471 -1.416459 -0.096406 4 6 0 2.884743 -0.729071 0.482153 5 6 0 2.884755 0.729040 0.482136 6 6 0 1.881493 1.416431 -0.096438 7 6 0 -0.208058 1.473808 -1.356295 8 6 0 -0.208072 -1.473833 -1.356274 9 1 0 1.862078 -2.506603 -0.092634 10 1 0 3.718614 -1.229248 0.973164 11 1 0 3.718634 1.229215 0.973134 12 1 0 1.862117 2.506575 -0.092690 13 1 0 -0.220336 2.554591 -1.345894 14 1 0 -0.220364 -2.554615 -1.345854 15 16 0 -1.946587 0.000002 0.584116 16 8 0 -1.495600 0.000103 1.913451 17 8 0 -3.139131 -0.000018 -0.160889 18 1 0 -1.036361 1.056767 -1.912792 19 1 0 -1.036368 -1.056792 -1.912783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.136550 3.488507 4.663480 4.875008 4.039296 14 H 3.488507 2.136550 2.697078 4.039296 4.875008 15 S 3.119747 3.119741 4.138055 4.887095 4.887101 16 O 3.588454 3.588486 4.177414 4.665589 4.665568 17 O 4.017563 4.017550 5.216983 6.101810 6.101820 18 H 2.149364 2.786703 4.234366 4.929507 4.606326 19 H 2.786703 2.149364 3.455774 4.606325 4.929507 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947641 0.000000 9 H 3.923084 4.661113 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636082 4.661113 5.013179 4.305694 13 H 2.697078 1.080902 4.028455 5.614516 5.933867 14 H 4.663480 4.028455 1.080902 2.430932 4.759200 15 S 4.138069 2.993289 2.993282 4.609446 5.810070 16 O 4.177367 3.810618 3.810684 4.645638 5.439069 17 O 5.217006 3.491755 3.491731 5.594616 7.058736 18 H 3.455774 1.081526 2.720241 4.940803 6.013684 19 H 4.234366 2.720241 1.081526 3.716973 5.564915 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759200 2.430932 0.000000 14 H 5.933867 5.614516 5.109206 0.000000 15 S 5.810080 4.609468 3.637417 3.637402 0.000000 16 O 5.439040 4.645564 4.333016 4.333114 1.403752 17 O 7.058751 5.594653 4.055814 4.055775 1.406127 18 H 5.564915 3.716973 1.797428 3.745578 2.860037 19 H 6.013683 4.940803 3.745578 1.797428 2.860037 16 17 18 19 16 O 0.000000 17 O 2.646522 0.000000 18 H 3.995945 2.933872 0.000000 19 H 3.995996 2.933857 2.113559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768352 0.6329025 0.6223748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9707697281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100925272484E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421670 0.000005379 -0.000605197 2 6 0.000421687 -0.000005429 -0.000605207 3 6 0.000198765 0.000010950 -0.000220334 4 6 -0.000124066 -0.000011504 0.000275538 5 6 -0.000124078 0.000011523 0.000275539 6 6 0.000198725 -0.000010966 -0.000220316 7 6 0.000604546 -0.000036372 -0.000936223 8 6 0.000604606 0.000036296 -0.000936270 9 1 0.000020446 0.000001501 -0.000026865 10 1 -0.000035709 0.000002274 0.000051057 11 1 -0.000035712 -0.000002268 0.000051058 12 1 0.000020439 -0.000001503 -0.000026862 13 1 0.000052865 -0.000004608 -0.000093079 14 1 0.000052875 0.000004603 -0.000093086 15 16 -0.000947974 -0.000000158 0.001719524 16 8 -0.001212031 0.000000122 0.001092888 17 8 -0.000228772 0.000000168 0.000464826 18 1 0.000055857 -0.000009324 -0.000083493 19 1 0.000055862 0.000009316 -0.000083498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719524 RMS 0.000434778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003992060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.10607 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766145 0.744220 -0.783756 2 6 0 0.766136 -0.744247 -0.783743 3 6 0 1.883895 -1.416492 -0.099361 4 6 0 2.883324 -0.729084 0.485774 5 6 0 2.883335 0.729054 0.485757 6 6 0 1.883916 1.416463 -0.099392 7 6 0 -0.200207 1.473403 -1.368524 8 6 0 -0.200221 -1.473429 -1.368503 9 1 0 1.865136 -2.506644 -0.096827 10 1 0 3.714312 -1.229229 0.981669 11 1 0 3.714332 1.229198 0.981639 12 1 0 1.865173 2.506616 -0.096883 13 1 0 -0.212197 2.554139 -1.360157 14 1 0 -0.212224 -2.554165 -1.360119 15 16 0 -1.951237 0.000001 0.592476 16 8 0 -1.507515 0.000104 1.924311 17 8 0 -3.141318 -0.000016 -0.156448 18 1 0 -1.027785 1.055149 -1.925138 19 1 0 -1.027791 -1.055175 -1.925129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344432 2.488727 3.782294 4.218712 3.674322 8 C 2.488727 1.344432 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.136633 3.488372 4.663595 4.875374 4.039883 14 H 3.488372 2.136633 2.697689 4.039883 4.875374 15 S 3.135608 3.135602 4.146484 4.890391 4.890398 16 O 3.613429 3.613461 4.195671 4.677668 4.677646 17 O 4.026869 4.026858 5.221344 6.102483 6.102493 18 H 2.148863 2.785455 4.233243 4.928768 4.606040 19 H 2.785455 2.148863 3.455705 4.606040 4.928767 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782294 2.946833 0.000000 9 H 3.923153 4.660862 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660862 5.013261 4.305709 13 H 2.697689 1.080835 4.027595 5.614521 5.934265 14 H 4.663595 4.027595 1.080835 2.431787 4.759949 15 S 4.146498 3.013725 3.013718 4.617695 5.810415 16 O 4.195623 3.836981 3.837049 4.662999 5.446771 17 O 5.221365 3.505743 3.505721 5.599226 7.057333 18 H 3.455705 1.081499 2.718163 4.939442 6.012935 19 H 4.233243 2.718163 1.081499 3.717322 5.564828 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759949 2.431787 0.000000 14 H 5.934265 5.614521 5.108304 0.000000 15 S 5.810425 4.617718 3.655223 3.655209 0.000000 16 O 5.446741 4.662923 4.357600 4.357699 1.403807 17 O 7.057347 5.599260 4.068461 4.068426 1.406123 18 H 5.564828 3.717322 1.797598 3.743198 2.881749 19 H 6.012935 4.939442 3.743198 1.797598 2.881750 16 17 18 19 16 O 0.000000 17 O 2.645537 0.000000 18 H 4.020138 2.951044 0.000000 19 H 4.020191 2.951032 2.110324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656437 0.6299108 0.6210795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6654919637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102875816713E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393841 0.000005162 -0.000561739 2 6 0.000393865 -0.000005210 -0.000561758 3 6 0.000185768 0.000011319 -0.000204999 4 6 -0.000113606 -0.000011053 0.000245282 5 6 -0.000113622 0.000011070 0.000245290 6 6 0.000185729 -0.000011333 -0.000204979 7 6 0.000564997 -0.000030163 -0.000863724 8 6 0.000565057 0.000030093 -0.000863768 9 1 0.000019012 0.000001516 -0.000024680 10 1 -0.000033234 0.000002190 0.000045792 11 1 -0.000033236 -0.000002186 0.000045792 12 1 0.000019007 -0.000001517 -0.000024678 13 1 0.000049243 -0.000003771 -0.000084642 14 1 0.000049252 0.000003766 -0.000084649 15 16 -0.000885949 -0.000000172 0.001613675 16 8 -0.001152816 0.000000127 0.001024053 17 8 -0.000199194 0.000000169 0.000417266 18 1 0.000052941 -0.000007582 -0.000078766 19 1 0.000052944 0.000007574 -0.000078769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613675 RMS 0.000406084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.35035 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771590 0.744222 -0.791615 2 6 0 0.771581 -0.744250 -0.791602 3 6 0 1.886318 -1.416518 -0.102305 4 6 0 2.881951 -0.729096 0.489230 5 6 0 2.881962 0.729066 0.489213 6 6 0 1.886338 1.416489 -0.102336 7 6 0 -0.192332 1.473053 -1.380645 8 6 0 -0.192345 -1.473080 -1.380625 9 1 0 1.868173 -2.506678 -0.100943 10 1 0 3.710085 -1.229213 0.989897 11 1 0 3.710105 1.229182 0.989867 12 1 0 1.868209 2.506649 -0.100998 13 1 0 -0.204053 2.553741 -1.374103 14 1 0 -0.204079 -2.553768 -1.374065 15 16 0 -1.955914 0.000000 0.600895 16 8 0 -1.519656 0.000106 1.935251 17 8 0 -3.143363 -0.000014 -0.152192 18 1 0 -1.019071 1.053708 -1.937636 19 1 0 -1.019076 -1.053735 -1.937627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344357 2.488480 3.782137 4.218663 3.674394 8 C 2.488480 1.344357 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.136711 3.488254 4.663698 4.875701 4.040406 14 H 3.488254 2.136711 2.698235 4.040406 4.875701 15 S 3.151544 3.151538 4.154968 4.893770 4.893777 16 O 3.638587 3.638621 4.214156 4.690080 4.690059 17 O 4.036039 4.036028 5.225578 6.103065 6.103074 18 H 2.148397 2.784327 4.232226 4.928087 4.605762 19 H 2.784327 2.148397 3.455624 4.605762 4.928087 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946134 0.000000 9 H 3.923209 4.660641 2.636598 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660642 5.013327 4.305720 13 H 2.698235 1.080771 4.026844 5.614526 5.934620 14 H 4.663698 4.026844 1.080771 2.432547 4.760614 15 S 4.154982 3.034239 3.034232 4.625976 5.810838 16 O 4.214107 3.863487 3.863556 4.680537 5.454824 17 O 5.225597 3.519604 3.519585 5.603703 7.055853 18 H 3.455624 1.081474 2.716320 4.938214 6.012245 19 H 4.232226 2.716320 1.081474 3.717615 5.564725 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760614 2.432547 0.000000 14 H 5.934620 5.614526 5.107509 0.000000 15 S 5.810848 4.625998 3.673040 3.673027 0.000000 16 O 5.454794 4.680460 4.382201 4.382304 1.403861 17 O 7.055866 5.603735 4.080965 4.080934 1.406121 18 H 5.564725 3.717615 1.797755 3.741083 2.903810 19 H 6.012244 4.938214 3.741083 1.797755 2.903811 16 17 18 19 16 O 0.000000 17 O 2.644588 0.000000 18 H 4.044739 2.968292 0.000000 19 H 4.044792 2.968283 2.107442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545927 0.6269206 0.6197577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3610595554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104696081360E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368263 0.000005058 -0.000521728 2 6 0.000368285 -0.000005103 -0.000521746 3 6 0.000173397 0.000011405 -0.000190276 4 6 -0.000102821 -0.000010473 0.000217393 5 6 -0.000102836 0.000010489 0.000217402 6 6 0.000173358 -0.000011418 -0.000190257 7 6 0.000530296 -0.000025243 -0.000800163 8 6 0.000530354 0.000025177 -0.000800208 9 1 0.000017592 0.000001487 -0.000022532 10 1 -0.000030745 0.000002092 0.000040977 11 1 -0.000030748 -0.000002089 0.000040978 12 1 0.000017587 -0.000001489 -0.000022529 13 1 0.000046109 -0.000003107 -0.000077439 14 1 0.000046117 0.000003102 -0.000077445 15 16 -0.000835330 -0.000000185 0.001521392 16 8 -0.001097513 0.000000135 0.000961804 17 8 -0.000172180 0.000000170 0.000373376 18 1 0.000050405 -0.000006170 -0.000074497 19 1 0.000050410 0.000006163 -0.000074501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521392 RMS 0.000380656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.59463 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777034 0.744223 -0.799416 2 6 0 0.777026 -0.744251 -0.799404 3 6 0 1.888734 -1.416538 -0.105225 4 6 0 2.880642 -0.729107 0.492508 5 6 0 2.880652 0.729077 0.492491 6 6 0 1.888753 1.416509 -0.105256 7 6 0 -0.184428 1.472751 -1.392669 8 6 0 -0.184441 -1.472779 -1.392650 9 1 0 1.871171 -2.506703 -0.104951 10 1 0 3.705961 -1.229197 0.997816 11 1 0 3.705980 1.229167 0.997787 12 1 0 1.871207 2.506675 -0.105005 13 1 0 -0.195894 2.553391 -1.387771 14 1 0 -0.195918 -2.553419 -1.387734 15 16 0 -1.960639 -0.000001 0.609385 16 8 0 -1.532003 0.000107 1.946263 17 8 0 -3.145261 -0.000012 -0.148139 18 1 0 -1.010215 1.052424 -1.950285 19 1 0 -1.010220 -1.052452 -1.950278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488264 3.781998 4.218617 3.674452 8 C 2.488264 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136783 3.488151 4.663790 4.875994 4.040872 14 H 3.488151 2.136783 2.698722 4.040872 4.875994 15 S 3.167561 3.167555 4.163522 4.897270 4.897277 16 O 3.663894 3.663928 4.232839 4.702828 4.702806 17 O 4.045053 4.045043 5.229674 6.103566 6.103574 18 H 2.147963 2.783308 4.231303 4.927460 4.605492 19 H 2.783307 2.147963 3.455533 4.605492 4.927459 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660447 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636800 4.660447 5.013378 4.305726 13 H 2.698722 1.080712 4.026190 5.614530 5.934937 14 H 4.663790 4.026190 1.080712 2.433223 4.761205 15 S 4.163536 3.054856 3.054849 4.634286 5.811382 16 O 4.232789 3.890129 3.890200 4.698210 5.463242 17 O 5.229692 3.533330 3.533314 5.608027 7.054315 18 H 3.455533 1.081450 2.714684 4.937108 6.011607 19 H 4.231303 2.714684 1.081450 3.717862 5.564608 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761205 2.433223 0.000000 14 H 5.934937 5.614530 5.106810 0.000000 15 S 5.811392 4.634309 3.690904 3.690890 0.000000 16 O 5.463210 4.698130 4.406839 4.406944 1.403912 17 O 7.054328 5.608056 4.093327 4.093301 1.406120 18 H 5.564608 3.717862 1.797900 3.739204 2.926229 19 H 6.011606 4.937108 3.739204 1.797900 2.926230 16 17 18 19 16 O 0.000000 17 O 2.643694 0.000000 18 H 4.069732 2.985595 0.000000 19 H 4.069787 2.985588 2.104876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436891 0.6239305 0.6184076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0575295314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106400436364E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345038 0.000005025 -0.000485398 2 6 0.000345062 -0.000005068 -0.000485417 3 6 0.000161938 0.000011286 -0.000176667 4 6 -0.000092200 -0.000009811 0.000192166 5 6 -0.000092216 0.000009825 0.000192175 6 6 0.000161900 -0.000011298 -0.000176646 7 6 0.000499739 -0.000021351 -0.000744258 8 6 0.000499798 0.000021289 -0.000744303 9 1 0.000016242 0.000001431 -0.000020515 10 1 -0.000028335 0.000001986 0.000036651 11 1 -0.000028337 -0.000001983 0.000036652 12 1 0.000016236 -0.000001432 -0.000020512 13 1 0.000043372 -0.000002581 -0.000071245 14 1 0.000043379 0.000002576 -0.000071252 15 16 -0.000793176 -0.000000201 0.001440097 16 8 -0.001046928 0.000000143 0.000905783 17 8 -0.000147889 0.000000171 0.000333919 18 1 0.000048185 -0.000005026 -0.000070612 19 1 0.000048190 0.000005020 -0.000070616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440097 RMS 0.000358140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380782 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.83891 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782473 0.744222 -0.807147 2 6 0 0.782465 -0.744251 -0.807135 3 6 0 1.891140 -1.416554 -0.108113 4 6 0 2.879407 -0.729116 0.495599 5 6 0 2.879418 0.729087 0.495582 6 6 0 1.891159 1.416525 -0.108143 7 6 0 -0.176494 1.472491 -1.404602 8 6 0 -0.176505 -1.472520 -1.404584 9 1 0 1.874121 -2.506723 -0.108834 10 1 0 3.701959 -1.229183 1.005412 11 1 0 3.701978 1.229153 1.005383 12 1 0 1.874156 2.506694 -0.108888 13 1 0 -0.187713 2.553084 -1.401190 14 1 0 -0.187735 -2.553113 -1.401154 15 16 0 -1.965423 -0.000002 0.617948 16 8 0 -1.544547 0.000109 1.957338 17 8 0 -3.147012 -0.000010 -0.144293 18 1 0 -1.001219 1.051280 -1.963078 19 1 0 -1.001222 -1.051309 -1.963072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.136850 3.488061 4.663872 4.876256 4.041287 14 H 3.488061 2.136850 2.699157 4.041287 4.876256 15 S 3.183662 3.183655 4.172153 4.900914 4.900921 16 O 3.689323 3.689358 4.251701 4.715911 4.715888 17 O 4.053901 4.053893 5.233630 6.103997 6.104005 18 H 2.147561 2.782385 4.230465 4.926881 4.605231 19 H 2.782384 2.147560 3.455436 4.605231 4.926881 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945011 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458336 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 2.699156 1.080656 4.025621 5.614533 5.935219 14 H 4.663872 4.025621 1.080656 2.433824 4.761730 15 S 4.172168 3.075583 3.075577 4.642625 5.812077 16 O 4.251649 3.916901 3.916975 4.715990 5.472033 17 O 5.233646 3.546916 3.546904 5.612187 7.052737 18 H 3.455436 1.081428 2.713233 4.936110 6.011017 19 H 4.230465 2.713233 1.081428 3.718068 5.564481 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761730 2.433824 0.000000 14 H 5.935219 5.614534 5.106196 0.000000 15 S 5.812088 4.642648 3.708830 3.708817 0.000000 16 O 5.472001 4.715908 4.431522 4.431630 1.403959 17 O 7.052748 5.612214 4.105549 4.105527 1.406116 18 H 5.564482 3.718068 1.798034 3.737533 2.948997 19 H 6.011017 4.936110 3.737533 1.798034 2.948999 16 17 18 19 16 O 0.000000 17 O 2.642867 0.000000 18 H 4.095098 3.002935 0.000000 19 H 4.095154 3.002931 2.102588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329408 0.6209395 0.6170273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7549786952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108001987239E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324171 0.000005038 -0.000452783 2 6 0.000324193 -0.000005079 -0.000452802 3 6 0.000151566 0.000011028 -0.000164421 4 6 -0.000082113 -0.000009133 0.000169700 5 6 -0.000082129 0.000009146 0.000169711 6 6 0.000151528 -0.000011041 -0.000164399 7 6 0.000472727 -0.000018289 -0.000694966 8 6 0.000472785 0.000018230 -0.000695013 9 1 0.000015003 0.000001357 -0.000018693 10 1 -0.000026060 0.000001879 0.000032814 11 1 -0.000026062 -0.000001876 0.000032815 12 1 0.000014997 -0.000001358 -0.000018690 13 1 0.000040964 -0.000002158 -0.000065876 14 1 0.000040972 0.000002154 -0.000065882 15 16 -0.000757298 -0.000000215 0.001367926 16 8 -0.001001386 0.000000151 0.000855471 17 8 -0.000126331 0.000000173 0.000299198 18 1 0.000046234 -0.000004095 -0.000067052 19 1 0.000046239 0.000004089 -0.000067056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367926 RMS 0.000338217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437036 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.08319 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787904 0.744221 -0.814803 2 6 0 0.787897 -0.744250 -0.814790 3 6 0 1.893537 -1.416565 -0.110965 4 6 0 2.878255 -0.729124 0.498501 5 6 0 2.878265 0.729095 0.498485 6 6 0 1.893556 1.416536 -0.110995 7 6 0 -0.168529 1.472267 -1.416445 8 6 0 -0.168539 -1.472297 -1.416428 9 1 0 1.877020 -2.506736 -0.112589 10 1 0 3.698092 -1.229170 1.012680 11 1 0 3.698110 1.229141 1.012651 12 1 0 1.877053 2.506707 -0.112642 13 1 0 -0.179510 2.552814 -1.414380 14 1 0 -0.179531 -2.552844 -1.414345 15 16 0 -1.970273 -0.000004 0.626582 16 8 0 -1.557280 0.000111 1.968467 17 8 0 -3.148619 -0.000008 -0.140651 18 1 0 -0.992087 1.050260 -1.976001 19 1 0 -0.992089 -1.050290 -1.975995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487908 3.781765 4.218534 3.674535 8 C 2.487908 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.136912 3.487981 4.663945 4.876490 4.041656 14 H 3.487981 2.136912 2.699544 4.041656 4.876490 15 S 3.199843 3.199837 4.180867 4.904716 4.904723 16 O 3.714859 3.714895 4.270731 4.729328 4.729304 17 O 4.062582 4.062575 5.237447 6.104369 6.104376 18 H 2.147186 2.781549 4.229705 4.926348 4.604981 19 H 2.781549 2.147186 3.455334 4.604980 4.926348 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 2.699544 1.080604 4.025127 5.614536 5.935471 14 H 4.663945 4.025126 1.080604 2.434358 4.762197 15 S 4.180882 3.096421 3.096414 4.650993 5.812940 16 O 4.270677 3.943793 3.943868 4.733866 5.481203 17 O 5.237461 3.560362 3.560354 5.616183 7.051131 18 H 3.455334 1.081407 2.711945 4.935209 6.010473 19 H 4.229705 2.711945 1.081407 3.718240 5.564348 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762197 2.434357 0.000000 14 H 5.935471 5.614536 5.105657 0.000000 15 S 5.812951 4.651018 3.726826 3.726813 0.000000 16 O 5.481169 4.733781 4.456253 4.456365 1.404001 17 O 7.051142 5.616207 4.117632 4.117615 1.406110 18 H 5.564349 3.718240 1.798157 3.736048 2.972093 19 H 6.010472 4.935209 3.736048 1.798157 2.972095 16 17 18 19 16 O 0.000000 17 O 2.642108 0.000000 18 H 4.120810 3.020298 0.000000 19 H 4.120869 3.020298 2.100549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223554 0.6179474 0.6156158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4534987258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109512555613E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305578 0.000005075 -0.000423753 2 6 0.000305599 -0.000005114 -0.000423774 3 6 0.000142337 0.000010692 -0.000153621 4 6 -0.000072791 -0.000008470 0.000149930 5 6 -0.000072808 0.000008482 0.000149942 6 6 0.000142300 -0.000010704 -0.000153600 7 6 0.000448766 -0.000015878 -0.000651393 8 6 0.000448826 0.000015822 -0.000651441 9 1 0.000013893 0.000001278 -0.000017086 10 1 -0.000023965 0.000001772 0.000029450 11 1 -0.000023967 -0.000001770 0.000029451 12 1 0.000013888 -0.000001279 -0.000017083 13 1 0.000038831 -0.000001819 -0.000061199 14 1 0.000038839 0.000001814 -0.000061206 15 16 -0.000726139 -0.000000233 0.001303439 16 8 -0.000960810 0.000000160 0.000810334 17 8 -0.000107391 0.000000177 0.000269160 18 1 0.000044505 -0.000003338 -0.000063772 19 1 0.000044509 0.000003332 -0.000063777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303439 RMS 0.000320584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475582 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.32747 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793328 0.744217 -0.822380 2 6 0 0.793321 -0.744248 -0.822368 3 6 0 1.895927 -1.416572 -0.113784 4 6 0 2.877187 -0.729132 0.501220 5 6 0 2.877197 0.729102 0.501204 6 6 0 1.895945 1.416543 -0.113814 7 6 0 -0.160536 1.472075 -1.428198 8 6 0 -0.160545 -1.472106 -1.428182 9 1 0 1.879868 -2.506744 -0.116220 10 1 0 3.694362 -1.229158 1.019627 11 1 0 3.694380 1.229129 1.019598 12 1 0 1.879900 2.506715 -0.116272 13 1 0 -0.171287 2.552577 -1.427354 14 1 0 -0.171306 -2.552607 -1.427321 15 16 0 -1.975186 -0.000005 0.635281 16 8 0 -1.570197 0.000113 1.979642 17 8 0 -3.150087 -0.000005 -0.137201 18 1 0 -0.982828 1.049349 -1.989034 19 1 0 -0.982830 -1.049381 -1.989030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.136969 3.487912 4.664009 4.876700 4.041986 14 H 3.487912 2.136970 2.699891 4.041986 4.876700 15 S 3.216103 3.216096 4.189664 4.908679 4.908686 16 O 3.740490 3.740528 4.289924 4.743074 4.743049 17 O 4.071101 4.071096 5.241133 6.104690 6.104696 18 H 2.146839 2.780792 4.229015 4.925858 4.604741 19 H 2.780792 2.146839 3.455230 4.604741 4.925858 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923320 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 2.699891 1.080556 4.024697 5.614538 5.935695 14 H 4.664009 4.024697 1.080555 2.434832 4.762611 15 S 4.189679 3.117358 3.117352 4.659392 5.813976 16 O 4.289868 3.970792 3.970870 4.751833 5.490748 17 O 5.241145 3.573669 3.573664 5.620020 7.049507 18 H 3.455230 1.081387 2.710801 4.934396 6.009971 19 H 4.229014 2.710801 1.081388 3.718382 5.564212 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762611 2.434832 0.000000 14 H 5.935695 5.614538 5.105184 0.000000 15 S 5.813987 4.659417 3.744889 3.744875 0.000000 16 O 5.490713 4.751745 4.481031 4.481146 1.404037 17 O 7.049516 5.620041 4.129579 4.129567 1.406101 18 H 5.564213 3.718382 1.798270 3.734727 2.995489 19 H 6.009970 4.934396 3.734726 1.798270 2.995492 16 17 18 19 16 O 0.000000 17 O 2.641415 0.000000 18 H 4.146841 3.037671 0.000000 19 H 4.146901 3.037674 2.098731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119401 0.6149543 0.6141724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1531920769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110942663810E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289093 0.000005113 -0.000398039 2 6 0.000289122 -0.000005153 -0.000398072 3 6 0.000134243 0.000010318 -0.000144238 4 6 -0.000064369 -0.000007854 0.000132687 5 6 -0.000064385 0.000007862 0.000132701 6 6 0.000134210 -0.000010329 -0.000144218 7 6 0.000427445 -0.000013982 -0.000612794 8 6 0.000427494 0.000013932 -0.000612830 9 1 0.000012918 0.000001201 -0.000015694 10 1 -0.000022077 0.000001672 0.000026521 11 1 -0.000022078 -0.000001672 0.000026521 12 1 0.000012915 -0.000001202 -0.000015692 13 1 0.000036930 -0.000001545 -0.000057103 14 1 0.000036934 0.000001541 -0.000057106 15 16 -0.000698590 -0.000000247 0.001245540 16 8 -0.000924862 0.000000172 0.000769789 17 8 -0.000090860 0.000000175 0.000243508 18 1 0.000042956 -0.000002720 -0.000060738 19 1 0.000042961 0.000002716 -0.000060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245540 RMS 0.000304958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508343 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.57175 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798745 0.744213 -0.829881 2 6 0 0.798738 -0.744244 -0.829870 3 6 0 1.898313 -1.416576 -0.116573 4 6 0 2.876205 -0.729138 0.503763 5 6 0 2.876214 0.729109 0.503747 6 6 0 1.898330 1.416546 -0.116602 7 6 0 -0.152519 1.471909 -1.439860 8 6 0 -0.152527 -1.471941 -1.439844 9 1 0 1.882671 -2.506748 -0.119737 10 1 0 3.690769 -1.229147 1.026269 11 1 0 3.690786 1.229119 1.026240 12 1 0 1.882702 2.506719 -0.119789 13 1 0 -0.163048 2.552368 -1.440124 14 1 0 -0.163066 -2.552400 -1.440092 15 16 0 -1.980162 -0.000007 0.644039 16 8 0 -1.583296 0.000116 1.990854 17 8 0 -3.151425 -0.000003 -0.133927 18 1 0 -0.973453 1.048537 -2.002160 19 1 0 -0.973454 -1.048569 -2.002156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137023 3.487849 4.664066 4.876888 4.042280 14 H 3.487849 2.137023 2.700200 4.042280 4.876888 15 S 3.232434 3.232427 4.198543 4.912800 4.912808 16 O 3.766211 3.766250 4.309276 4.757142 4.757116 17 O 4.079467 4.079464 5.244696 6.104966 6.104971 18 H 2.146517 2.780106 4.228387 4.925408 4.604513 19 H 2.780106 2.146517 3.455126 4.604513 4.925407 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393918 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 2.700200 1.080510 4.024323 5.614538 5.935895 14 H 4.664066 4.024323 1.080510 2.435254 4.762980 15 S 4.198559 3.138384 3.138377 4.667824 5.815182 16 O 4.309219 3.997887 3.997967 4.769894 5.500661 17 O 5.244706 3.586841 3.586839 5.623708 7.047870 18 H 3.455126 1.081369 2.709784 4.933661 6.009508 19 H 4.228386 2.709783 1.081369 3.718499 5.564076 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762980 2.435254 0.000000 14 H 5.935895 5.614539 5.104767 0.000000 15 S 5.815194 4.667850 3.763011 3.762997 0.000000 16 O 5.500624 4.769802 4.505852 4.505971 1.404070 17 O 7.047878 5.623725 4.141394 4.141387 1.406090 18 H 5.564076 3.718499 1.798374 3.733549 3.019151 19 H 6.009507 4.933660 3.733549 1.798374 3.019154 16 17 18 19 16 O 0.000000 17 O 2.640781 0.000000 18 H 4.173159 3.055044 0.000000 19 H 4.173221 3.055050 2.097106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017007 0.6126969 0.6119610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8541677637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112301547541E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274548 0.000005147 -0.000375369 2 6 0.000274563 -0.000005180 -0.000375383 3 6 0.000127177 0.000009930 -0.000136127 4 6 -0.000056877 -0.000007291 0.000117725 5 6 -0.000056889 0.000007295 0.000117734 6 6 0.000127145 -0.000009943 -0.000136107 7 6 0.000408354 -0.000012489 -0.000578456 8 6 0.000408407 0.000012442 -0.000578503 9 1 0.000012075 0.000001130 -0.000014503 10 1 -0.000020391 0.000001580 0.000023988 11 1 -0.000020394 -0.000001578 0.000023990 12 1 0.000012071 -0.000001131 -0.000014501 13 1 0.000035226 -0.000001323 -0.000053508 14 1 0.000035234 0.000001320 -0.000053513 15 16 -0.000673886 -0.000000264 0.001193347 16 8 -0.000893007 0.000000182 0.000733280 17 8 -0.000076483 0.000000179 0.000221760 18 1 0.000041561 -0.000002223 -0.000057926 19 1 0.000041564 0.000002218 -0.000057928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193347 RMS 0.000291070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542017 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81603 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804157 0.744208 -0.837310 2 6 0 0.804151 -0.744239 -0.837299 3 6 0 1.900696 -1.416577 -0.119337 4 6 0 2.875304 -0.729143 0.506141 5 6 0 2.875314 0.729114 0.506125 6 6 0 1.900713 1.416547 -0.119366 7 6 0 -0.144481 1.471766 -1.451430 8 6 0 -0.144489 -1.471799 -1.451415 9 1 0 1.885434 -2.506749 -0.123154 10 1 0 3.687306 -1.229136 1.032623 11 1 0 3.687323 1.229109 1.032595 12 1 0 1.885464 2.506719 -0.123206 13 1 0 -0.154799 2.552183 -1.452699 14 1 0 -0.154816 -2.552216 -1.452668 15 16 0 -1.985194 -0.000009 0.652848 16 8 0 -1.596573 0.000119 2.002096 17 8 0 -3.152641 0.000000 -0.130812 18 1 0 -0.963975 1.047809 -2.015355 19 1 0 -0.963975 -1.047843 -2.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.137072 3.487794 4.664116 4.877057 4.042543 14 H 3.487794 2.137072 2.700477 4.042543 4.877057 15 S 3.248832 3.248825 4.207503 4.917073 4.917081 16 O 3.792017 3.792058 4.328787 4.771519 4.771492 17 O 4.087693 4.087691 5.248146 6.105201 6.105205 18 H 2.146219 2.779482 4.227816 4.924994 4.604299 19 H 2.779482 2.146218 3.455022 4.604298 4.924993 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 2.700477 1.080467 4.023996 5.614538 5.936074 14 H 4.664116 4.023996 1.080467 2.435630 4.763309 15 S 4.207520 3.159483 3.159476 4.676290 5.816549 16 O 4.328727 4.025066 4.025149 4.788052 5.510928 17 O 5.248154 3.599882 3.599884 5.627259 7.046221 18 H 3.455023 1.081352 2.708876 4.932994 6.009082 19 H 4.227815 2.708876 1.081352 3.718595 5.563941 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763309 2.435630 0.000000 14 H 5.936074 5.614538 5.104399 0.000000 15 S 5.816562 4.676317 3.781185 3.781170 0.000000 16 O 5.510890 4.787957 4.530712 4.530836 1.404099 17 O 7.046228 5.627273 4.153081 4.153079 1.406077 18 H 5.563941 3.718595 1.798469 3.732497 3.043045 19 H 6.009081 4.932994 3.732497 1.798469 3.043048 16 17 18 19 16 O 0.000000 17 O 2.640197 0.000000 18 H 4.199732 3.072404 0.000000 19 H 4.199797 3.072414 2.095652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916417 0.6111893 0.6089682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5565342150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113597191797E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261657 0.000005171 -0.000355315 2 6 0.000261679 -0.000005206 -0.000355337 3 6 0.000121054 0.000009560 -0.000129144 4 6 -0.000050312 -0.000006800 0.000104774 5 6 -0.000050324 0.000006805 0.000104784 6 6 0.000121024 -0.000009571 -0.000129122 7 6 0.000391202 -0.000011316 -0.000547824 8 6 0.000391254 0.000011271 -0.000547868 9 1 0.000011349 0.000001066 -0.000013497 10 1 -0.000018904 0.000001497 0.000021795 11 1 -0.000018905 -0.000001496 0.000021796 12 1 0.000011343 -0.000001067 -0.000013493 13 1 0.000033689 -0.000001146 -0.000050327 14 1 0.000033696 0.000001142 -0.000050334 15 16 -0.000651417 -0.000000285 0.001146078 16 8 -0.000864701 0.000000191 0.000700229 17 8 -0.000063957 0.000000188 0.000203427 18 1 0.000040284 -0.000001818 -0.000055308 19 1 0.000040289 0.000001814 -0.000055312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146078 RMS 0.000278670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589539 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.06031 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809565 0.744201 -0.844670 2 6 0 0.809560 -0.744233 -0.844660 3 6 0 1.903082 -1.416576 -0.122082 4 6 0 2.874481 -0.729148 0.508364 5 6 0 2.874490 0.729119 0.508349 6 6 0 1.903098 1.416546 -0.122111 7 6 0 -0.136428 1.471642 -1.462907 8 6 0 -0.136434 -1.471676 -1.462893 9 1 0 1.888165 -2.506746 -0.126487 10 1 0 3.683966 -1.229127 1.038711 11 1 0 3.683982 1.229099 1.038683 12 1 0 1.888194 2.506716 -0.126537 13 1 0 -0.146544 2.552019 -1.465088 14 1 0 -0.146559 -2.552053 -1.465059 15 16 0 -1.990278 -0.000012 0.661701 16 8 0 -1.610024 0.000122 2.013359 17 8 0 -3.153741 0.000003 -0.127837 18 1 0 -0.954405 1.047155 -2.028602 19 1 0 -0.954404 -1.047190 -2.028600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487743 4.664159 4.877209 4.042780 14 H 3.487743 2.137118 2.700726 4.042780 4.877209 15 S 3.265292 3.265284 4.216542 4.921487 4.921496 16 O 3.817905 3.817947 4.348455 4.786192 4.786164 17 O 4.095788 4.095788 5.251494 6.105398 6.105401 18 H 2.145942 2.778914 4.227294 4.924614 4.604096 19 H 2.778913 2.145942 3.454921 4.604096 4.924613 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 2.700726 1.080427 4.023709 5.614535 5.936235 14 H 4.664159 4.023709 1.080427 2.435966 4.763604 15 S 4.216559 3.180642 3.180634 4.684793 5.818067 16 O 4.348392 4.052318 4.052405 4.806314 5.521533 17 O 5.251500 3.612799 3.612805 5.630685 7.044561 18 H 3.454921 1.081336 2.708064 4.932389 6.008690 19 H 4.227294 2.708064 1.081336 3.718674 5.563809 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763604 2.435966 0.000000 14 H 5.936235 5.614536 5.104073 0.000000 15 S 5.818080 4.684821 3.799401 3.799385 0.000000 16 O 5.521493 4.806215 4.555606 4.555735 1.404127 17 O 7.044566 5.630695 4.164644 4.164649 1.406065 18 H 5.563810 3.718674 1.798556 3.731554 3.067136 19 H 6.008689 4.932388 3.731554 1.798556 3.067138 16 17 18 19 16 O 0.000000 17 O 2.639656 0.000000 18 H 4.226531 3.089744 0.000000 19 H 4.226598 3.089757 2.094345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817663 0.6096503 0.6059769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2603976487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114836393560E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250231 0.000005171 -0.000337528 2 6 0.000250250 -0.000005203 -0.000337550 3 6 0.000115723 0.000009207 -0.000123143 4 6 -0.000044611 -0.000006361 0.000093574 5 6 -0.000044624 0.000006364 0.000093586 6 6 0.000115691 -0.000009220 -0.000123122 7 6 0.000375649 -0.000010388 -0.000520326 8 6 0.000375702 0.000010345 -0.000520373 9 1 0.000010725 0.000001012 -0.000012641 10 1 -0.000017599 0.000001420 0.000019893 11 1 -0.000017602 -0.000001419 0.000019894 12 1 0.000010721 -0.000001013 -0.000012638 13 1 0.000032296 -0.000001002 -0.000047501 14 1 0.000032304 0.000000998 -0.000047508 15 16 -0.000630722 -0.000000307 0.001103034 16 8 -0.000839351 0.000000203 0.000670110 17 8 -0.000052998 0.000000195 0.000187972 18 1 0.000039105 -0.000001489 -0.000052865 19 1 0.000039109 0.000001484 -0.000052869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103034 RMS 0.000267524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653001 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30459 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814973 0.744194 -0.851968 2 6 0 0.814968 -0.744227 -0.851958 3 6 0 1.905472 -1.416573 -0.124815 4 6 0 2.873730 -0.729152 0.510446 5 6 0 2.873739 0.729123 0.510430 6 6 0 1.905487 1.416542 -0.124842 7 6 0 -0.128362 1.471533 -1.474291 8 6 0 -0.128367 -1.471568 -1.474279 9 1 0 1.890871 -2.506742 -0.129749 10 1 0 3.680737 -1.229118 1.044556 11 1 0 3.680753 1.229091 1.044529 12 1 0 1.890899 2.506711 -0.129799 13 1 0 -0.138288 2.551873 -1.477300 14 1 0 -0.138301 -2.551908 -1.477273 15 16 0 -1.995407 -0.000014 0.670590 16 8 0 -1.623646 0.000126 2.024637 17 8 0 -3.154734 0.000006 -0.124987 18 1 0 -0.944755 1.046565 -2.041881 19 1 0 -0.944753 -1.046601 -2.041880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781365 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.137160 3.487696 4.664197 4.877347 4.042993 14 H 3.487696 2.137160 2.700951 4.042994 4.877347 15 S 3.281808 3.281800 4.225655 4.926031 4.926040 16 O 3.843873 3.843917 4.368278 4.801147 4.801118 17 O 4.103765 4.103767 5.254748 6.105557 6.105559 18 H 2.145685 2.778394 4.226817 4.924263 4.603907 19 H 2.778394 2.145685 3.454823 4.603906 4.924263 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 2.700951 1.080389 4.023455 5.614532 5.936380 14 H 4.664197 4.023454 1.080389 2.436268 4.763869 15 S 4.225674 3.201847 3.201839 4.693334 5.819721 16 O 4.368212 4.079634 4.079725 4.824686 5.532457 17 O 5.254751 3.625595 3.625606 5.633999 7.042886 18 H 3.454823 1.081320 2.707334 4.931837 6.008328 19 H 4.226817 2.707333 1.081321 3.718739 5.563682 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763869 2.436268 0.000000 14 H 5.936380 5.614532 5.103781 0.000000 15 S 5.819735 4.693365 3.817650 3.817633 0.000000 16 O 5.532415 4.824582 4.580531 4.580666 1.404154 17 O 7.042890 5.634005 4.176089 4.176100 1.406052 18 H 5.563683 3.718739 1.798636 3.730704 3.091391 19 H 6.008327 4.931836 3.730704 1.798636 3.091393 16 17 18 19 16 O 0.000000 17 O 2.639150 0.000000 18 H 4.253527 3.107052 0.000000 19 H 4.253597 3.107070 2.093166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720762 0.6080805 0.6029882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9658593395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116024847108E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240000 0.000005163 -0.000321649 2 6 0.000240019 -0.000005194 -0.000321671 3 6 0.000111062 0.000008883 -0.000117929 4 6 -0.000039693 -0.000006003 0.000083846 5 6 -0.000039705 0.000006005 0.000083859 6 6 0.000111030 -0.000008895 -0.000117907 7 6 0.000361439 -0.000009652 -0.000495462 8 6 0.000361495 0.000009611 -0.000495513 9 1 0.000010188 0.000000964 -0.000011917 10 1 -0.000016458 0.000001357 0.000018235 11 1 -0.000016460 -0.000001356 0.000018237 12 1 0.000010183 -0.000000965 -0.000011914 13 1 0.000031017 -0.000000886 -0.000044973 14 1 0.000031024 0.000000884 -0.000044979 15 16 -0.000611421 -0.000000329 0.001063578 16 8 -0.000816402 0.000000216 0.000642428 17 8 -0.000043322 0.000000202 0.000174889 18 1 0.000037999 -0.000001225 -0.000050575 19 1 0.000038004 0.000001221 -0.000050581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063578 RMS 0.000257417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737931 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54888 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820382 0.744185 -0.859210 2 6 0 0.820377 -0.744219 -0.859200 3 6 0 1.907868 -1.416568 -0.127539 4 6 0 2.873044 -0.729155 0.512397 5 6 0 2.873052 0.729127 0.512381 6 6 0 1.907883 1.416537 -0.127567 7 6 0 -0.120287 1.471437 -1.485584 8 6 0 -0.120291 -1.471473 -1.485573 9 1 0 1.893559 -2.506735 -0.132956 10 1 0 3.677609 -1.229109 1.050179 11 1 0 3.677625 1.229082 1.050152 12 1 0 1.893586 2.506704 -0.133005 13 1 0 -0.130035 2.551741 -1.489345 14 1 0 -0.130046 -2.551776 -1.489320 15 16 0 -2.000575 -0.000017 0.679511 16 8 0 -1.637435 0.000129 2.035922 17 8 0 -3.155624 0.000010 -0.122245 18 1 0 -0.935038 1.046030 -2.055174 19 1 0 -0.935035 -1.046067 -2.055175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 C 1.343911 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090274 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137199 3.487652 4.664229 4.877472 4.043187 14 H 3.487652 2.137199 2.701155 4.043188 4.877472 15 S 3.298377 3.298369 4.234840 4.930693 4.930702 16 O 3.869919 3.869965 4.388254 4.816369 4.816338 17 O 4.111634 4.111637 5.257915 6.105677 6.105677 18 H 2.145446 2.777918 4.226379 4.923941 4.603729 19 H 2.777917 2.145446 3.454728 4.603729 4.923940 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305380 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 2.701155 1.080354 4.023227 5.614526 5.936511 14 H 4.664230 4.023227 1.080354 2.436541 4.764110 15 S 4.234860 3.223088 3.223079 4.701916 5.821498 16 O 4.388186 4.107005 4.107100 4.843173 5.543682 17 O 5.257916 3.638277 3.638292 5.637210 7.041192 18 H 3.454728 1.081306 2.706673 4.931331 6.007994 19 H 4.226378 2.706672 1.081306 3.718793 5.563561 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764110 2.436540 0.000000 14 H 5.936511 5.614526 5.103517 0.000000 15 S 5.821512 4.701949 3.835925 3.835907 0.000000 16 O 5.543639 4.843064 4.605484 4.605625 1.404180 17 O 7.041194 5.637211 4.187419 4.187437 1.406041 18 H 5.563561 3.718793 1.798710 3.729934 3.115780 19 H 6.007993 4.931330 3.729934 1.798710 3.115783 16 17 18 19 16 O 0.000000 17 O 2.638670 0.000000 18 H 4.280694 3.124319 0.000000 19 H 4.280767 3.124342 2.092097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625725 0.6064808 0.6000035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6730176178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117167224948E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230771 0.000005134 -0.000307341 2 6 0.000230788 -0.000005164 -0.000307360 3 6 0.000106927 0.000008590 -0.000113378 4 6 -0.000035452 -0.000005677 0.000075365 5 6 -0.000035462 0.000005679 0.000075373 6 6 0.000106893 -0.000008601 -0.000113350 7 6 0.000348297 -0.000009066 -0.000472776 8 6 0.000348356 0.000009027 -0.000472833 9 1 0.000009720 0.000000924 -0.000011300 10 1 -0.000015460 0.000001297 0.000016782 11 1 -0.000015461 -0.000001296 0.000016782 12 1 0.000009716 -0.000000925 -0.000011297 13 1 0.000029831 -0.000000793 -0.000042684 14 1 0.000029839 0.000000790 -0.000042692 15 16 -0.000593176 -0.000000355 0.001027086 16 8 -0.000795354 0.000000230 0.000616745 17 8 -0.000034677 0.000000211 0.000163729 18 1 0.000036949 -0.000001010 -0.000048423 19 1 0.000036955 0.000001005 -0.000048428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027086 RMS 0.000248156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842777 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.79316 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825793 0.744176 -0.866399 2 6 0 0.825789 -0.744210 -0.866389 3 6 0 1.910273 -1.416562 -0.130262 4 6 0 2.872418 -0.729158 0.514227 5 6 0 2.872426 0.729130 0.514212 6 6 0 1.910287 1.416531 -0.130288 7 6 0 -0.112207 1.471351 -1.496785 8 6 0 -0.112210 -1.471387 -1.496775 9 1 0 1.896235 -2.506727 -0.136119 10 1 0 3.674572 -1.229101 1.055599 11 1 0 3.674587 1.229075 1.055572 12 1 0 1.896260 2.506696 -0.136167 13 1 0 -0.121789 2.551620 -1.501230 14 1 0 -0.121797 -2.551657 -1.501207 15 16 0 -2.005775 -0.000021 0.688459 16 8 0 -1.651387 0.000134 2.047211 17 8 0 -3.156414 0.000014 -0.119597 18 1 0 -0.925264 1.045541 -2.068466 19 1 0 -0.925259 -1.045580 -2.068468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043365 14 H 3.487610 2.137235 2.701341 4.043365 4.877586 15 S 3.314995 3.314985 4.244093 4.935460 4.935470 16 O 3.896041 3.896089 4.408382 4.831843 4.831811 17 O 4.119401 4.119406 5.261000 6.105754 6.105754 18 H 2.145224 2.777478 4.225974 4.923642 4.603563 19 H 2.777477 2.145224 3.454637 4.603563 4.923641 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 2.701341 1.080321 4.023021 5.614519 5.936630 14 H 4.664257 4.023021 1.080321 2.436789 4.764329 15 S 4.244115 3.244353 3.244343 4.710541 5.823382 16 O 4.408311 4.134424 4.134523 4.861780 5.555191 17 O 5.260998 3.650846 3.650866 5.640327 7.039473 18 H 3.454637 1.081293 2.706070 4.930865 6.007684 19 H 4.225974 2.706070 1.081293 3.718838 5.563445 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764329 2.436788 0.000000 14 H 5.936631 5.614519 5.103277 0.000000 15 S 5.823398 4.710575 3.854220 3.854200 0.000000 16 O 5.555145 4.861666 4.630463 4.630610 1.404208 17 O 7.039474 5.640324 4.198637 4.198663 1.406031 18 H 5.563446 3.718838 1.798779 3.729232 3.140277 19 H 6.007684 4.930864 3.729232 1.798779 3.140280 16 17 18 19 16 O 0.000000 17 O 2.638212 0.000000 18 H 4.308007 3.141536 0.000000 19 H 4.308085 3.141563 2.091121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532550 0.6048524 0.5970238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3819635517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118267295996E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222298 0.000005109 -0.000294286 2 6 0.000222318 -0.000005138 -0.000294311 3 6 0.000103228 0.000008320 -0.000109329 4 6 -0.000031810 -0.000005418 0.000067892 5 6 -0.000031821 0.000005419 0.000067905 6 6 0.000103197 -0.000008332 -0.000109307 7 6 0.000336016 -0.000008600 -0.000451867 8 6 0.000336079 0.000008562 -0.000451928 9 1 0.000009315 0.000000889 -0.000010770 10 1 -0.000014581 0.000001247 0.000015492 11 1 -0.000014583 -0.000001245 0.000015494 12 1 0.000009310 -0.000000889 -0.000010766 13 1 0.000028725 -0.000000719 -0.000040605 14 1 0.000028733 0.000000717 -0.000040613 15 16 -0.000575694 -0.000000392 0.000993005 16 8 -0.000775769 0.000000250 0.000592650 17 8 -0.000026835 0.000000226 0.000154099 18 1 0.000035933 -0.000000834 -0.000046375 19 1 0.000035938 0.000000829 -0.000046380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993005 RMS 0.000239566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971214 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03744 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831207 0.744166 -0.873541 2 6 0 0.831204 -0.744201 -0.873532 3 6 0 1.912688 -1.416555 -0.132986 4 6 0 2.871845 -0.729161 0.515948 5 6 0 2.871852 0.729132 0.515933 6 6 0 1.912702 1.416523 -0.133012 7 6 0 -0.104125 1.471272 -1.507896 8 6 0 -0.104126 -1.471310 -1.507888 9 1 0 1.898904 -2.506718 -0.139251 10 1 0 3.671615 -1.229093 1.060833 11 1 0 3.671630 1.229067 1.060807 12 1 0 1.898928 2.506686 -0.139298 13 1 0 -0.113552 2.551509 -1.512964 14 1 0 -0.113558 -2.551547 -1.512943 15 16 0 -2.011004 -0.000024 0.697429 16 8 0 -1.665499 0.000139 2.058497 17 8 0 -3.157107 0.000018 -0.117033 18 1 0 -0.915444 1.045092 -2.081743 19 1 0 -0.915437 -1.045132 -2.081747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 H 3.487570 2.137269 2.701512 4.043528 4.877691 15 S 3.331656 3.331645 4.253411 4.940322 4.940333 16 O 3.922240 3.922290 4.428661 4.847558 4.847524 17 O 4.127071 4.127079 5.264006 6.105787 6.105785 18 H 2.145017 2.777071 4.225599 4.923365 4.603408 19 H 2.777070 2.145017 3.454551 4.603407 4.923364 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659368 2.637682 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659368 5.013404 4.305669 13 H 2.701512 1.080290 4.022833 5.614510 5.936740 14 H 4.664281 4.022833 1.080290 2.437015 4.764530 15 S 4.253434 3.265633 3.265622 4.719208 5.825361 16 O 4.428586 4.161885 4.161989 4.880511 5.566968 17 O 5.264001 3.663303 3.663329 5.643356 7.037723 18 H 3.454551 1.081281 2.705517 4.930434 6.007397 19 H 4.225599 2.705517 1.081281 3.718876 5.563336 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437015 0.000000 14 H 5.936740 5.614510 5.103056 0.000000 15 S 5.825378 4.719245 3.872529 3.872507 0.000000 16 O 5.566920 4.880392 4.655466 4.655621 1.404237 17 O 7.037721 5.643348 4.209746 4.209779 1.406024 18 H 5.563336 3.718876 1.798842 3.728587 3.164857 19 H 6.007396 4.930433 3.728587 1.798842 3.164859 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 4.335447 3.158689 0.000000 19 H 4.335528 3.158722 2.090224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441235 0.6031963 0.5940503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0927837142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119328026980E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214439 0.000005054 -0.000282236 2 6 0.000214461 -0.000005084 -0.000282262 3 6 0.000099852 0.000008075 -0.000105696 4 6 -0.000028649 -0.000005177 0.000061262 5 6 -0.000028661 0.000005180 0.000061272 6 6 0.000099818 -0.000008086 -0.000105667 7 6 0.000324361 -0.000008210 -0.000432361 8 6 0.000324426 0.000008175 -0.000432423 9 1 0.000008950 0.000000858 -0.000010304 10 1 -0.000013803 0.000001202 0.000014339 11 1 -0.000013804 -0.000001202 0.000014339 12 1 0.000008946 -0.000000859 -0.000010302 13 1 0.000027680 -0.000000660 -0.000038687 14 1 0.000027688 0.000000657 -0.000038695 15 16 -0.000558752 -0.000000419 0.000960841 16 8 -0.000757249 0.000000265 0.000569784 17 8 -0.000019587 0.000000235 0.000145649 18 1 0.000034939 -0.000000692 -0.000044424 19 1 0.000034945 0.000000688 -0.000044430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960841 RMS 0.000231497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120058 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.28172 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836626 0.744156 -0.880639 2 6 0 0.836623 -0.744191 -0.880631 3 6 0 1.915115 -1.416547 -0.135716 4 6 0 2.871320 -0.729163 0.517565 5 6 0 2.871328 0.729134 0.517551 6 6 0 1.915127 1.416515 -0.135741 7 6 0 -0.096043 1.471199 -1.518918 8 6 0 -0.096043 -1.471238 -1.518911 9 1 0 1.901570 -2.506708 -0.142361 10 1 0 3.668731 -1.229086 1.065897 11 1 0 3.668745 1.229060 1.065870 12 1 0 1.901592 2.506676 -0.142407 13 1 0 -0.105328 2.551406 -1.524554 14 1 0 -0.105332 -2.551444 -1.524537 15 16 0 -2.016255 -0.000029 0.706421 16 8 0 -1.679769 0.000144 2.069778 17 8 0 -3.157703 0.000023 -0.114544 18 1 0 -0.905587 1.044676 -2.094991 19 1 0 -0.905579 -1.044717 -2.094997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487012 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 3.487530 2.137301 2.701670 4.043680 4.877788 15 S 3.348357 3.348346 4.262790 4.945269 4.945282 16 O 3.948514 3.948567 4.449091 4.863504 4.863468 17 O 4.134647 4.134657 5.266935 6.105768 6.105765 18 H 2.144824 2.776691 4.225250 4.923107 4.603262 19 H 2.776690 2.144824 3.454469 4.603262 4.923106 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090266 2.637715 4.659303 5.013384 4.305658 13 H 2.701670 1.080261 4.022658 5.614500 5.936840 14 H 4.664301 4.022658 1.080261 2.437225 4.764717 15 S 4.262815 3.286921 3.286909 4.727919 5.827424 16 O 4.449011 4.189383 4.189492 4.899373 5.579000 17 O 5.266926 3.675648 3.675680 5.646301 7.035933 18 H 3.454469 1.081269 2.705005 4.930033 6.007128 19 H 4.225249 2.705005 1.081269 3.718909 5.563232 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 5.936841 5.614500 5.102850 0.000000 15 S 5.827442 4.727959 3.890849 3.890825 0.000000 16 O 5.578949 4.899246 4.680494 4.680657 1.404267 17 O 7.035930 5.646287 4.220744 4.220786 1.406019 18 H 5.563232 3.718909 1.798901 3.727990 3.189498 19 H 6.007128 4.930032 3.727989 1.798901 3.189500 16 17 18 19 16 O 0.000000 17 O 2.637338 0.000000 18 H 4.362993 3.175767 0.000000 19 H 4.363079 3.175805 2.089393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351771 0.6015136 0.5910843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8055594950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120351689463E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207016 0.000005003 -0.000270947 2 6 0.000207034 -0.000005032 -0.000270972 3 6 0.000096723 0.000007852 -0.000102357 4 6 -0.000025896 -0.000004989 0.000055301 5 6 -0.000025909 0.000004989 0.000055317 6 6 0.000096692 -0.000007864 -0.000102335 7 6 0.000313172 -0.000007894 -0.000413954 8 6 0.000313241 0.000007860 -0.000414021 9 1 0.000008622 0.000000832 -0.000009895 10 1 -0.000013104 0.000001163 0.000013290 11 1 -0.000013106 -0.000001162 0.000013293 12 1 0.000008617 -0.000000833 -0.000009892 13 1 0.000026677 -0.000000612 -0.000036900 14 1 0.000026686 0.000000610 -0.000036908 15 16 -0.000542132 -0.000000452 0.000930136 16 8 -0.000739469 0.000000283 0.000547849 17 8 -0.000012771 0.000000248 0.000138089 18 1 0.000033950 -0.000000573 -0.000042544 19 1 0.000033957 0.000000570 -0.000042550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930136 RMS 0.000223817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292260 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52601 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842049 0.744145 -0.887696 2 6 0 0.842047 -0.744181 -0.887689 3 6 0 1.917554 -1.416538 -0.138455 4 6 0 2.870840 -0.729165 0.519086 5 6 0 2.870847 0.729136 0.519072 6 6 0 1.917565 1.416506 -0.138479 7 6 0 -0.087966 1.471131 -1.529850 8 6 0 -0.087964 -1.471170 -1.529845 9 1 0 1.904237 -2.506697 -0.145458 10 1 0 3.665912 -1.229079 1.070801 11 1 0 3.665925 1.229054 1.070776 12 1 0 1.904258 2.506665 -0.145502 13 1 0 -0.097120 2.551308 -1.536007 14 1 0 -0.097121 -2.551348 -1.535993 15 16 0 -2.021523 -0.000033 0.715431 16 8 0 -1.694198 0.000150 2.081051 17 8 0 -3.158201 0.000028 -0.112124 18 1 0 -0.895704 1.044289 -2.108197 19 1 0 -0.895694 -1.044331 -2.108205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781100 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 3.487491 2.137331 2.701818 4.043821 4.877878 15 S 3.365095 3.365082 4.272228 4.950293 4.950306 16 O 3.974863 3.974919 4.469671 4.879672 4.879634 17 O 4.142127 4.142140 5.269785 6.105692 6.105687 18 H 2.144643 2.776336 4.224923 4.922866 4.603126 19 H 2.776335 2.144643 3.454391 4.603126 4.922865 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 2.701817 1.080234 4.022494 5.614488 5.936934 14 H 4.664318 4.022493 1.080234 2.437420 4.764891 15 S 4.272255 3.308210 3.308196 4.736674 5.829559 16 O 4.469587 4.216914 4.217030 4.918369 5.591277 17 O 5.269773 3.687876 3.687914 5.649164 7.034097 18 H 3.454391 1.081259 2.704528 4.929657 6.006877 19 H 4.224922 2.704527 1.081259 3.718939 5.563134 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 5.936934 5.614488 5.102656 0.000000 15 S 5.829579 4.736718 3.909175 3.909148 0.000000 16 O 5.591223 4.918235 4.705547 4.705720 1.404301 17 O 7.034092 5.649144 4.231630 4.231681 1.406017 18 H 5.563135 3.718939 1.798957 3.727433 3.214180 19 H 6.006876 4.929656 3.727432 1.798957 3.214182 16 17 18 19 16 O 0.000000 17 O 2.636915 0.000000 18 H 4.390628 3.192754 0.000000 19 H 4.390719 3.192798 2.088619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264150 0.5998053 0.5881268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5203681416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121339963867E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000199901 0.000004948 -0.000260234 2 6 0.000199922 -0.000004974 -0.000260265 3 6 0.000093769 0.000007650 -0.000099239 4 6 -0.000023470 -0.000004841 0.000049885 5 6 -0.000023481 0.000004840 0.000049894 6 6 0.000093735 -0.000007661 -0.000099211 7 6 0.000302289 -0.000007618 -0.000396370 8 6 0.000302362 0.000007586 -0.000396442 9 1 0.000008323 0.000000808 -0.000009528 10 1 -0.000012466 0.000001127 0.000012325 11 1 -0.000012467 -0.000001126 0.000012325 12 1 0.000008318 -0.000000809 -0.000009524 13 1 0.000025699 -0.000000576 -0.000035208 14 1 0.000025710 0.000000573 -0.000035218 15 16 -0.000525669 -0.000000485 0.000900505 16 8 -0.000722159 0.000000300 0.000526576 17 8 -0.000006241 0.000000261 0.000131188 18 1 0.000032961 -0.000000477 -0.000040726 19 1 0.000032966 0.000000474 -0.000040732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900505 RMS 0.000216417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491965 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.77029 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847476 0.744133 -0.894716 2 6 0 0.847474 -0.744170 -0.894709 3 6 0 1.920006 -1.416529 -0.141207 4 6 0 2.870400 -0.729166 0.520516 5 6 0 2.870407 0.729138 0.520502 6 6 0 1.920017 1.416497 -0.141230 7 6 0 -0.079897 1.471065 -1.540692 8 6 0 -0.079892 -1.471106 -1.540690 9 1 0 1.906909 -2.506686 -0.148548 10 1 0 3.663152 -1.229072 1.075556 11 1 0 3.663165 1.229047 1.075531 12 1 0 1.906928 2.506653 -0.148592 13 1 0 -0.088931 2.551215 -1.547328 14 1 0 -0.088929 -2.551256 -1.547317 15 16 0 -2.026805 -0.000039 0.724459 16 8 0 -1.708785 0.000156 2.092312 17 8 0 -3.158595 0.000033 -0.109770 18 1 0 -0.885804 1.043925 -2.121350 19 1 0 -0.885792 -1.043968 -2.121361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468870 2.875016 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781054 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129681 13 H 2.137360 3.487453 4.664332 4.877963 4.043954 14 H 3.487453 2.137360 2.701956 4.043955 4.877963 15 S 3.381865 3.381851 4.281722 4.955385 4.955400 16 O 4.001288 4.001347 4.490404 4.896059 4.896019 17 O 4.149509 4.149525 5.272554 6.105553 6.105547 18 H 2.144473 2.776002 4.224615 4.922639 4.602998 19 H 2.776001 2.144473 3.454318 4.602998 4.922639 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.664333 4.022337 1.080208 2.437602 4.765055 15 S 4.281751 3.329491 3.329476 4.745474 5.831759 16 O 4.490316 4.244476 4.244598 4.937505 5.603794 17 O 5.272538 3.699981 3.700026 5.651944 7.032207 18 H 3.454318 1.081249 2.704078 4.929303 6.006641 19 H 4.224614 2.704078 1.081249 3.718966 5.563042 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765054 2.437602 0.000000 14 H 5.937022 5.614474 5.102471 0.000000 15 S 5.831781 4.745522 3.927502 3.927472 0.000000 16 O 5.603737 4.937364 4.730625 4.730807 1.404336 17 O 7.032199 5.651918 4.242398 4.242460 1.406017 18 H 5.563042 3.718966 1.799009 3.726909 3.238884 19 H 6.006640 4.929302 3.726908 1.799009 3.238887 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.418337 3.209633 0.000000 19 H 4.418433 3.209684 2.087893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178363 0.5980725 0.5851789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2372831072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122294038817E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192979 0.000004881 -0.000249917 2 6 0.000192999 -0.000004909 -0.000249944 3 6 0.000090936 0.000007453 -0.000096286 4 6 -0.000021287 -0.000004676 0.000044894 5 6 -0.000021299 0.000004676 0.000044907 6 6 0.000090901 -0.000007464 -0.000096258 7 6 0.000291574 -0.000007384 -0.000379397 8 6 0.000291652 0.000007353 -0.000379475 9 1 0.000008040 0.000000787 -0.000009188 10 1 -0.000011877 0.000001093 0.000011425 11 1 -0.000011879 -0.000001094 0.000011428 12 1 0.000008035 -0.000000788 -0.000009184 13 1 0.000024754 -0.000000542 -0.000033604 14 1 0.000024762 0.000000540 -0.000033613 15 16 -0.000509266 -0.000000520 0.000871644 16 8 -0.000705092 0.000000320 0.000505702 17 8 0.000000149 0.000000275 0.000124771 18 1 0.000031956 -0.000000393 -0.000038947 19 1 0.000031964 0.000000390 -0.000038956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871644 RMS 0.000209207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717633 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01457 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852906 0.744121 -0.901698 2 6 0 0.852905 -0.744158 -0.901692 3 6 0 1.922472 -1.416520 -0.143973 4 6 0 2.869999 -0.729167 0.521857 5 6 0 2.870006 0.729139 0.521844 6 6 0 1.922482 1.416487 -0.143996 7 6 0 -0.071838 1.471003 -1.551445 8 6 0 -0.071832 -1.471044 -1.551445 9 1 0 1.909587 -2.506674 -0.151639 10 1 0 3.660450 -1.229066 1.080168 11 1 0 3.660462 1.229041 1.080143 12 1 0 1.909606 2.506641 -0.151681 13 1 0 -0.080762 2.551126 -1.558521 14 1 0 -0.080757 -2.551168 -1.558513 15 16 0 -2.032098 -0.000044 0.733504 16 8 0 -1.723534 0.000164 2.103561 17 8 0 -3.158881 0.000040 -0.107480 18 1 0 -0.875896 1.043581 -2.134439 19 1 0 -0.875881 -1.043625 -2.134452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499547 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137386 3.487414 4.664344 4.878042 4.044081 14 H 3.487414 2.137386 2.702087 4.044081 4.878042 15 S 3.398663 3.398648 4.291269 4.960541 4.960557 16 O 4.027791 4.027853 4.511293 4.912664 4.912621 17 O 4.156787 4.156806 5.275237 6.105343 6.105335 18 H 2.144314 2.775685 4.224324 4.922426 4.602878 19 H 2.775684 2.144313 3.454249 4.602878 4.922425 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 2.702087 1.080184 4.022186 5.614459 5.937103 14 H 4.664344 4.022186 1.080183 2.437775 4.765210 15 S 4.291301 3.350759 3.350742 4.754319 5.834018 16 O 4.511199 4.272064 4.272194 4.956787 5.616549 17 O 5.275216 3.711954 3.712007 5.654639 7.030255 18 H 3.454249 1.081240 2.703653 4.928968 6.006417 19 H 4.224323 2.703652 1.081240 3.718991 5.562955 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437774 0.000000 14 H 5.937104 5.614459 5.102294 0.000000 15 S 5.834042 4.754372 3.945828 3.945795 0.000000 16 O 5.616488 4.956637 4.755729 4.755922 1.404375 17 O 7.030244 5.654606 4.253044 4.253117 1.406021 18 H 5.562956 3.718991 1.799058 3.726413 3.263595 19 H 6.006417 4.928967 3.726412 1.799059 3.263597 16 17 18 19 16 O 0.000000 17 O 2.636081 0.000000 18 H 4.446106 3.226386 0.000000 19 H 4.446208 3.226444 2.087206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094404 0.5963159 0.5822415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9563782486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123214704187E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186166 0.000004795 -0.000239879 2 6 0.000186188 -0.000004821 -0.000239912 3 6 0.000088179 0.000007265 -0.000093428 4 6 -0.000019292 -0.000004536 0.000040246 5 6 -0.000019306 0.000004535 0.000040262 6 6 0.000088147 -0.000007275 -0.000093401 7 6 0.000280935 -0.000007158 -0.000362859 8 6 0.000281019 0.000007129 -0.000362943 9 1 0.000007771 0.000000767 -0.000008872 10 1 -0.000011322 0.000001066 0.000010577 11 1 -0.000011324 -0.000001065 0.000010579 12 1 0.000007766 -0.000000768 -0.000008868 13 1 0.000023812 -0.000000516 -0.000032054 14 1 0.000023823 0.000000514 -0.000032064 15 16 -0.000492772 -0.000000553 0.000843234 16 8 -0.000688078 0.000000339 0.000485135 17 8 0.000006421 0.000000287 0.000118657 18 1 0.000030930 -0.000000323 -0.000037201 19 1 0.000030937 0.000000321 -0.000037208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843234 RMS 0.000202113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962304 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25885 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858338 0.744108 -0.908644 2 6 0 0.858338 -0.744147 -0.908639 3 6 0 1.924952 -1.416510 -0.146757 4 6 0 2.869636 -0.729168 0.523112 5 6 0 2.869642 0.729140 0.523099 6 6 0 1.924961 1.416477 -0.146779 7 6 0 -0.063795 1.470941 -1.562105 8 6 0 -0.063786 -1.470984 -1.562108 9 1 0 1.912276 -2.506662 -0.154734 10 1 0 3.657801 -1.229059 1.084641 11 1 0 3.657813 1.229035 1.084617 12 1 0 1.912293 2.506629 -0.154775 13 1 0 -0.072619 2.551040 -1.569589 14 1 0 -0.072610 -2.551082 -1.569585 15 16 0 -2.037397 -0.000051 0.742566 16 8 0 -1.738449 0.000171 2.114796 17 8 0 -3.159053 0.000046 -0.105256 18 1 0 -0.865989 1.043254 -2.147452 19 1 0 -0.865972 -1.043299 -2.147468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 3.487376 2.137412 2.702212 4.044201 4.878117 15 S 3.415486 3.415470 4.300868 4.965757 4.965774 16 O 4.054371 4.054438 4.532341 4.929487 4.929441 17 O 4.163951 4.163973 5.277827 6.105054 6.105044 18 H 2.144163 2.775385 4.224047 4.922224 4.602765 19 H 2.775384 2.144163 3.454184 4.602765 4.922223 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 2.702211 1.080161 4.022041 5.614443 5.937181 14 H 4.664354 4.022040 1.080160 2.437939 4.765357 15 S 4.300903 3.372007 3.371988 4.763209 5.836331 16 O 4.532242 4.299678 4.299815 4.976221 5.629542 17 O 5.277803 3.723784 3.723845 5.657244 7.028233 18 H 3.454184 1.081232 2.703248 4.928649 6.006206 19 H 4.224046 2.703247 1.081232 3.719016 5.562873 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437938 0.000000 14 H 5.937181 5.614443 5.102122 0.000000 15 S 5.836357 4.763267 3.964149 3.964113 0.000000 16 O 5.629477 4.976062 4.780859 4.781064 1.404416 17 O 7.028219 5.657204 4.263557 4.263642 1.406028 18 H 5.562874 3.719016 1.799105 3.725941 3.288295 19 H 6.006205 4.928648 3.725940 1.799106 3.288298 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.473920 3.242991 0.000000 19 H 4.474029 3.243057 2.086553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012269 0.5945365 0.5793156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6777236614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124102436436E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000179390 0.000004725 -0.000230025 2 6 0.000179415 -0.000004754 -0.000230062 3 6 0.000085468 0.000007089 -0.000090622 4 6 -0.000017433 -0.000004426 0.000035861 5 6 -0.000017445 0.000004424 0.000035874 6 6 0.000085431 -0.000007098 -0.000090591 7 6 0.000270292 -0.000006949 -0.000346609 8 6 0.000270380 0.000006924 -0.000346698 9 1 0.000007515 0.000000748 -0.000008570 10 1 -0.000010791 0.000001036 0.000009769 11 1 -0.000010792 -0.000001036 0.000009770 12 1 0.000007509 -0.000000749 -0.000008565 13 1 0.000022873 -0.000000495 -0.000030545 14 1 0.000022884 0.000000493 -0.000030557 15 16 -0.000476169 -0.000000588 0.000815108 16 8 -0.000670980 0.000000359 0.000464681 17 8 0.000012687 0.000000301 0.000112739 18 1 0.000029878 -0.000000263 -0.000035476 19 1 0.000029886 0.000000260 -0.000035485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815108 RMS 0.000195082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242469 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.50314 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863770 0.744095 -0.915553 2 6 0 0.863771 -0.744134 -0.915549 3 6 0 1.927448 -1.416501 -0.149560 4 6 0 2.869310 -0.729169 0.524282 5 6 0 2.869315 0.729140 0.524269 6 6 0 1.927456 1.416468 -0.149581 7 6 0 -0.055771 1.470881 -1.572671 8 6 0 -0.055759 -1.470925 -1.572676 9 1 0 1.914976 -2.506650 -0.157839 10 1 0 3.655208 -1.229053 1.088976 11 1 0 3.655218 1.229028 1.088953 12 1 0 1.914991 2.506617 -0.157878 13 1 0 -0.064504 2.550956 -1.580532 14 1 0 -0.064491 -2.551000 -1.580532 15 16 0 -2.042699 -0.000058 0.751646 16 8 0 -1.753534 0.000180 2.126015 17 8 0 -3.159100 0.000053 -0.103099 18 1 0 -0.856093 1.042942 -2.160378 19 1 0 -0.856072 -1.042988 -2.160397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137437 3.487337 4.664362 4.878189 4.044316 14 H 3.487337 2.137437 2.702331 4.044317 4.878189 15 S 3.432329 3.432311 4.310517 4.971030 4.971048 16 O 4.081033 4.081103 4.553554 4.946533 4.946485 17 O 4.170991 4.171017 5.280319 6.104679 6.104667 18 H 2.144021 2.775099 4.223783 4.922032 4.602658 19 H 2.775097 2.144020 3.454123 4.602658 4.922031 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923146 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134071 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.664362 4.021898 1.080139 2.438096 4.765499 15 S 4.310556 3.393228 3.393207 4.772145 5.838695 16 O 4.553449 4.327313 4.327460 4.995814 5.642778 17 O 5.280289 3.735456 3.735527 5.659754 7.026133 18 H 3.454123 1.081224 2.702860 4.928345 6.006005 19 H 4.223782 2.702859 1.081224 3.719040 5.562796 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765498 2.438095 0.000000 14 H 5.937255 5.614426 5.101956 0.000000 15 S 5.838724 4.772208 3.982460 3.982420 0.000000 16 O 5.642709 4.995645 4.806014 4.806234 1.404460 17 O 7.026116 5.659706 4.273926 4.274025 1.406037 18 H 5.562796 3.719039 1.799150 3.725489 3.312970 19 H 6.006004 4.928344 3.725488 1.799150 3.312972 16 17 18 19 16 O 0.000000 17 O 2.635255 0.000000 18 H 4.501768 3.259426 0.000000 19 H 4.501885 3.259501 2.085930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931959 0.5927348 0.5764020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4013912102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124957476468E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 0.000172611 0.000004627 -0.000220268 2 6 0.000172633 -0.000004653 -0.000220301 3 6 0.000082768 0.000006911 -0.000087836 4 6 -0.000015657 -0.000004312 0.000031688 5 6 -0.000015668 0.000004309 0.000031703 6 6 0.000082731 -0.000006920 -0.000087802 7 6 0.000259570 -0.000006739 -0.000330538 8 6 0.000259672 0.000006711 -0.000330644 9 1 0.000007266 0.000000729 -0.000008283 10 1 -0.000010272 0.000001011 0.000008991 11 1 -0.000010274 -0.000001008 0.000008992 12 1 0.000007258 -0.000000730 -0.000008277 13 1 0.000021936 -0.000000474 -0.000029076 14 1 0.000021954 0.000000473 -0.000029091 15 16 -0.000459420 -0.000000627 0.000787099 16 8 -0.000653690 0.000000378 0.000444243 17 8 0.000018987 0.000000319 0.000106938 18 1 0.000028793 -0.000000213 -0.000033764 19 1 0.000028802 0.000000208 -0.000033774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787099 RMS 0.000188074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553179 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74742 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869201 0.744082 -0.922424 2 6 0 0.869203 -0.744122 -0.922421 3 6 0 1.929961 -1.416491 -0.152384 4 6 0 2.869023 -0.729169 0.525365 5 6 0 2.869028 0.729141 0.525353 6 6 0 1.929968 1.416458 -0.152404 7 6 0 -0.047771 1.470822 -1.583138 8 6 0 -0.047756 -1.470867 -1.583147 9 1 0 1.917691 -2.506638 -0.160958 10 1 0 3.652671 -1.229046 1.093173 11 1 0 3.652681 1.229022 1.093150 12 1 0 1.917703 2.506605 -0.160994 13 1 0 -0.056421 2.550874 -1.591350 14 1 0 -0.056403 -2.550919 -1.591357 15 16 0 -2.048004 -0.000066 0.760745 16 8 0 -1.768796 0.000189 2.137219 17 8 0 -3.159014 0.000061 -0.101015 18 1 0 -0.846217 1.042642 -2.173204 19 1 0 -0.846193 -1.042690 -2.173228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 3.487298 2.137460 2.702445 4.044428 4.878257 15 S 3.449188 3.449169 4.320216 4.976359 4.976379 16 O 4.107776 4.107851 4.574940 4.963810 4.963758 17 O 4.177894 4.177924 5.282701 6.104208 6.104194 18 H 2.143886 2.774825 4.223531 4.921849 4.602557 19 H 2.774823 2.143886 3.454066 4.602557 4.921848 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 2.702445 1.080118 4.021759 5.614408 5.937325 14 H 4.664368 4.021759 1.080118 2.438247 4.765635 15 S 4.320259 3.414415 3.414393 4.781127 5.841112 16 O 4.574827 4.354968 4.355125 5.015575 5.656267 17 O 5.282666 3.746953 3.747035 5.662161 7.023948 18 H 3.454066 1.081218 2.702487 4.928054 6.005812 19 H 4.223530 2.702485 1.081218 3.719063 5.562723 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 5.937325 5.614408 5.101793 0.000000 15 S 5.841143 4.781196 4.000756 4.000714 0.000000 16 O 5.656194 5.015395 4.831196 4.831431 1.404506 17 O 7.023928 5.662104 4.284137 4.284252 1.406050 18 H 5.562723 3.719063 1.799193 3.725055 3.337602 19 H 6.005811 4.928053 3.725054 1.799193 3.337606 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.529637 3.275664 0.000000 19 H 4.529762 3.275749 2.085332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853476 0.5909113 0.5735015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1274539806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779898748E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 0.000165766 0.000004533 -0.000210537 2 6 0.000165794 -0.000004563 -0.000210582 3 6 0.000080086 0.000006732 -0.000085069 4 6 -0.000013932 -0.000004201 0.000027694 5 6 -0.000013945 0.000004200 0.000027709 6 6 0.000080045 -0.000006740 -0.000085034 7 6 0.000248757 -0.000006527 -0.000314606 8 6 0.000248869 0.000006502 -0.000314717 9 1 0.000007014 0.000000711 -0.000007992 10 1 -0.000009759 0.000000981 0.000008238 11 1 -0.000009761 -0.000000981 0.000008240 12 1 0.000007007 -0.000000711 -0.000007988 13 1 0.000020993 -0.000000456 -0.000027620 14 1 0.000021007 0.000000455 -0.000027634 15 16 -0.000442510 -0.000000668 0.000759081 16 8 -0.000636148 0.000000399 0.000423737 17 8 0.000025348 0.000000336 0.000101221 18 1 0.000027679 -0.000000165 -0.000032064 19 1 0.000027690 0.000000162 -0.000032074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759081 RMS 0.000181061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904135 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.99170 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874628 0.744069 -0.929255 2 6 0 0.874632 -0.744109 -0.929254 3 6 0 1.932491 -1.416482 -0.155231 4 6 0 2.868776 -0.729170 0.526359 5 6 0 2.868780 0.729141 0.526348 6 6 0 1.932496 1.416448 -0.155250 7 6 0 -0.039800 1.470764 -1.593503 8 6 0 -0.039782 -1.470809 -1.593517 9 1 0 1.920420 -2.506626 -0.164091 10 1 0 3.650194 -1.229040 1.097230 11 1 0 3.650203 1.229016 1.097207 12 1 0 1.920431 2.506593 -0.164126 13 1 0 -0.048374 2.550794 -1.602043 14 1 0 -0.048351 -2.550840 -1.602055 15 16 0 -2.053307 -0.000074 0.769864 16 8 0 -1.784245 0.000200 2.148406 17 8 0 -3.158783 0.000070 -0.099010 18 1 0 -0.836372 1.042354 -2.185920 19 1 0 -0.836344 -1.042403 -2.185948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438213 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129661 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 3.487259 2.137483 2.702555 4.044535 4.878322 15 S 3.466058 3.466037 4.329965 4.981744 4.981767 16 O 4.134604 4.134684 4.596505 4.981327 4.981272 17 O 4.184644 4.184679 5.284964 6.103633 6.103616 18 H 2.143759 2.774562 4.223289 4.921674 4.602461 19 H 2.774561 2.143758 3.454012 4.602461 4.921673 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658896 2.637909 0.000000 10 H 3.393787 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658896 5.013219 4.305583 13 H 2.702555 1.080098 4.021622 5.614389 5.937392 14 H 4.664373 4.021622 1.080098 2.438392 4.765766 15 S 4.330011 3.435561 3.435537 4.790155 5.843582 16 O 4.596385 4.382640 4.382808 5.035511 5.670020 17 O 5.284923 3.758257 3.758351 5.664456 7.021671 18 H 3.454012 1.081212 2.702127 4.927774 6.005628 19 H 4.223288 2.702125 1.081212 3.719087 5.562653 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765765 2.438391 0.000000 14 H 5.937392 5.614389 5.101634 0.000000 15 S 5.843616 4.790231 4.019033 4.018987 0.000000 16 O 5.669941 5.035318 4.856403 4.856655 1.404555 17 O 7.021647 5.664389 4.294175 4.294307 1.406065 18 H 5.562654 3.719087 1.799234 3.724637 3.362179 19 H 6.005627 4.927773 3.724636 1.799235 3.362183 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.557514 3.291677 0.000000 19 H 4.557649 3.291774 2.084757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776830 0.5890667 0.5706150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8559871071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569672117E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158852 0.000004430 -0.000200816 2 6 0.000158887 -0.000004460 -0.000200871 3 6 0.000077390 0.000006550 -0.000082282 4 6 -0.000012225 -0.000004093 0.000023844 5 6 -0.000012241 0.000004092 0.000023862 6 6 0.000077347 -0.000006559 -0.000082248 7 6 0.000237828 -0.000006306 -0.000298755 8 6 0.000237936 0.000006285 -0.000298860 9 1 0.000006764 0.000000692 -0.000007706 10 1 -0.000009246 0.000000952 0.000007504 11 1 -0.000009247 -0.000000954 0.000007507 12 1 0.000006760 -0.000000693 -0.000007702 13 1 0.000020045 -0.000000439 -0.000026184 14 1 0.000020055 0.000000438 -0.000026196 15 16 -0.000425465 -0.000000710 0.000730997 16 8 -0.000618300 0.000000424 0.000403110 17 8 0.000031783 0.000000352 0.000095551 18 1 0.000026533 -0.000000120 -0.000030372 19 1 0.000026545 0.000000120 -0.000030384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730997 RMS 0.000174030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007301887 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23598 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880049 0.744055 -0.936045 2 6 0 0.880053 -0.744096 -0.936045 3 6 0 1.935039 -1.416472 -0.158102 4 6 0 2.868573 -0.729170 0.527263 5 6 0 2.868577 0.729142 0.527252 6 6 0 1.935043 1.416438 -0.158119 7 6 0 -0.031864 1.470706 -1.603760 8 6 0 -0.031842 -1.470753 -1.603778 9 1 0 1.923167 -2.506615 -0.167243 10 1 0 3.647782 -1.229034 1.101140 11 1 0 3.647791 1.229010 1.101118 12 1 0 1.923175 2.506580 -0.167276 13 1 0 -0.040369 2.550716 -1.612607 14 1 0 -0.040340 -2.550762 -1.612625 15 16 0 -2.058609 -0.000084 0.779003 16 8 0 -1.799888 0.000211 2.159576 17 8 0 -3.158392 0.000079 -0.097091 18 1 0 -0.826568 1.042076 -2.198513 19 1 0 -0.826536 -1.042126 -2.198546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218204 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499429 2.187604 1.090245 2.129657 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184253 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 H 3.487220 2.137505 2.702661 4.044638 4.878385 15 S 3.482936 3.482912 4.339763 4.987189 4.987214 16 O 4.161518 4.161604 4.618258 4.999097 4.999038 17 O 4.191223 4.191263 5.287096 6.102945 6.102925 18 H 2.143637 2.774310 4.223057 4.921507 4.602370 19 H 2.774308 2.143637 3.453961 4.602369 4.921506 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080080 4.021488 5.614369 5.937456 14 H 4.664376 4.021487 1.080079 2.438532 4.765893 15 S 4.339814 3.456657 3.456630 4.799230 5.846108 16 O 4.618130 4.410325 4.410505 5.055631 5.684051 17 O 5.287049 3.769347 3.769452 5.666629 7.019294 18 H 3.453961 1.081207 2.701779 4.927505 6.005452 19 H 4.223056 2.701777 1.081207 3.719110 5.562588 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 5.937457 5.614369 5.101478 0.000000 15 S 5.846146 4.799313 4.037285 4.037233 0.000000 16 O 5.683967 5.055425 4.881633 4.881903 1.404606 17 O 7.019267 5.666551 4.304022 4.304171 1.406082 18 H 5.562588 3.719110 1.799274 3.724233 3.386684 19 H 6.005451 4.927503 3.724232 1.799275 3.386687 16 17 18 19 16 O 0.000000 17 O 2.634023 0.000000 18 H 4.585387 3.307437 0.000000 19 H 4.585532 3.307546 2.084203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702034 0.5872013 0.5677432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5870702108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326712328E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151875 0.000004318 -0.000191104 2 6 0.000151903 -0.000004345 -0.000191150 3 6 0.000074664 0.000006357 -0.000079449 4 6 -0.000010507 -0.000003974 0.000020110 5 6 -0.000010521 0.000003970 0.000020128 6 6 0.000074621 -0.000006366 -0.000079408 7 6 0.000226755 -0.000006078 -0.000282938 8 6 0.000226867 0.000006058 -0.000283055 9 1 0.000006519 0.000000672 -0.000007426 10 1 -0.000008728 0.000000926 0.000006791 11 1 -0.000008730 -0.000000926 0.000006792 12 1 0.000006513 -0.000000674 -0.000007421 13 1 0.000019091 -0.000000422 -0.000024768 14 1 0.000019106 0.000000421 -0.000024783 15 16 -0.000408331 -0.000000754 0.000702809 16 8 -0.000600126 0.000000449 0.000382337 17 8 0.000038301 0.000000370 0.000089925 18 1 0.000025359 -0.000000084 -0.000028690 19 1 0.000025370 0.000000081 -0.000028700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702809 RMS 0.000166974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753598 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.48027 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885460 0.744042 -0.942790 2 6 0 0.885466 -0.744083 -0.942791 3 6 0 1.937607 -1.416463 -0.160998 4 6 0 2.868418 -0.729170 0.528071 5 6 0 2.868421 0.729142 0.528061 6 6 0 1.937610 1.416428 -0.161014 7 6 0 -0.023969 1.470649 -1.613904 8 6 0 -0.023943 -1.470697 -1.613926 9 1 0 1.925932 -2.506603 -0.170416 10 1 0 3.645443 -1.229027 1.104898 11 1 0 3.645451 1.229004 1.104876 12 1 0 1.925938 2.506568 -0.170446 13 1 0 -0.032411 2.550639 -1.623037 14 1 0 -0.032376 -2.550687 -1.623063 15 16 0 -2.063906 -0.000095 0.788164 16 8 0 -1.815738 0.000224 2.170726 17 8 0 -3.157829 0.000090 -0.095267 18 1 0 -0.816816 1.041808 -2.210970 19 1 0 -0.816780 -1.041859 -2.211007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 3.487181 2.137526 2.702764 4.044738 4.878445 15 S 3.499814 3.499788 4.349611 4.992696 4.992724 16 O 4.188522 4.188614 4.640209 5.017135 5.017072 17 O 4.197612 4.197657 5.289085 6.102133 6.102110 18 H 2.143522 2.774067 4.222834 4.921347 4.602284 19 H 2.774065 2.143521 3.453913 4.602283 4.921346 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923059 4.658788 2.637960 0.000000 10 H 3.393768 5.305159 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458031 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702763 1.080062 4.021355 5.614349 5.937518 14 H 4.664379 4.021355 1.080061 2.438667 4.766016 15 S 4.349667 3.477695 3.477665 4.808353 5.848697 16 O 4.640072 4.438019 4.438212 5.075945 5.698381 17 O 5.289030 3.780196 3.780315 5.668667 7.016811 18 H 3.453913 1.081202 2.701442 4.927245 6.005283 19 H 4.222832 2.701441 1.081202 3.719134 5.562525 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 4.766015 2.438666 0.000000 14 H 5.937518 5.614349 5.101326 0.000000 15 S 5.848738 4.808445 4.055504 4.055446 0.000000 16 O 5.698290 5.075725 4.906884 4.907174 1.404659 17 O 7.016779 5.668578 4.313656 4.313824 1.406101 18 H 5.562526 3.719133 1.799313 3.723842 3.411099 19 H 6.005281 4.927243 3.723841 1.799313 3.411103 16 17 18 19 16 O 0.000000 17 O 2.633616 0.000000 18 H 4.613242 3.322909 0.000000 19 H 4.613399 3.323030 2.083668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629107 0.5853153 0.5648868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3207900920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050923803E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144815 0.000004197 -0.000181372 2 6 0.000144847 -0.000004224 -0.000181423 3 6 0.000071925 0.000006160 -0.000076590 4 6 -0.000008764 -0.000003856 0.000016497 5 6 -0.000008776 0.000003849 0.000016514 6 6 0.000071881 -0.000006167 -0.000076548 7 6 0.000215559 -0.000005838 -0.000267176 8 6 0.000215681 0.000005817 -0.000267303 9 1 0.000006272 0.000000652 -0.000007141 10 1 -0.000008204 0.000000895 0.000006094 11 1 -0.000008205 -0.000000894 0.000006095 12 1 0.000006266 -0.000000652 -0.000007135 13 1 0.000018129 -0.000000405 -0.000023361 14 1 0.000018145 0.000000404 -0.000023377 15 16 -0.000391156 -0.000000803 0.000674512 16 8 -0.000581629 0.000000477 0.000361403 17 8 0.000044888 0.000000390 0.000084360 18 1 0.000024157 -0.000000048 -0.000027018 19 1 0.000024169 0.000000047 -0.000027029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674512 RMS 0.000159897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008270906 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72455 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890858 0.744028 -0.949485 2 6 0 0.890865 -0.744070 -0.949488 3 6 0 1.940197 -1.416454 -0.163922 4 6 0 2.868317 -0.729170 0.528779 5 6 0 2.868319 0.729141 0.528769 6 6 0 1.940198 1.416418 -0.163936 7 6 0 -0.016122 1.470593 -1.623925 8 6 0 -0.016091 -1.470642 -1.623952 9 1 0 1.928717 -2.506591 -0.173610 10 1 0 3.643185 -1.229021 1.108495 11 1 0 3.643192 1.228998 1.108474 12 1 0 1.928720 2.506556 -0.173637 13 1 0 -0.024506 2.550565 -1.633328 14 1 0 -0.024465 -2.550613 -1.633362 15 16 0 -2.069198 -0.000107 0.797348 16 8 0 -1.831805 0.000239 2.181857 17 8 0 -3.157078 0.000101 -0.093547 18 1 0 -0.807128 1.041549 -2.223275 19 1 0 -0.807087 -1.041601 -2.223319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962766 3.393759 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 3.487142 2.137547 2.702863 4.044835 4.878503 15 S 3.516688 3.516659 4.359510 4.998271 4.998301 16 O 4.215616 4.215715 4.662370 5.035459 5.035391 17 O 4.203788 4.203840 5.290916 6.101189 6.101162 18 H 2.143412 2.773833 4.222618 4.921193 4.602201 19 H 2.773831 2.143411 3.453867 4.602200 4.921192 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658734 2.637985 0.000000 10 H 3.393758 5.305145 4.573287 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 2.702862 1.080045 4.021226 5.614328 5.937577 14 H 4.664381 4.021226 1.080044 2.438798 4.766134 15 S 4.359571 3.498663 3.498631 4.817525 5.851355 16 O 4.662222 4.465716 4.465925 5.096464 5.713029 17 O 5.290853 3.790779 3.790913 5.670558 7.014215 18 H 3.453868 1.081199 2.701116 4.926995 6.005120 19 H 4.222617 2.701115 1.081198 3.719157 5.562466 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 5.937578 5.614328 5.101177 0.000000 15 S 5.851401 4.817626 4.073681 4.073618 0.000000 16 O 5.712932 5.096227 4.932153 4.932465 1.404713 17 O 7.014179 5.670456 4.323054 4.323243 1.406121 18 H 5.562467 3.719157 1.799350 3.723464 3.435409 19 H 6.005118 4.926993 3.723463 1.799350 3.435413 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.641064 3.338056 0.000000 19 H 4.641233 3.338192 2.083150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558075 0.5834089 0.5620465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0572379724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742245505E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 0.000137682 0.000004065 -0.000171627 2 6 0.000137716 -0.000004094 -0.000171683 3 6 0.000069178 0.000005945 -0.000073696 4 6 -0.000006986 -0.000003729 0.000012991 5 6 -0.000007001 0.000003724 0.000013010 6 6 0.000069132 -0.000005954 -0.000073653 7 6 0.000204267 -0.000005584 -0.000251491 8 6 0.000204397 0.000005568 -0.000251623 9 1 0.000006024 0.000000630 -0.000006856 10 1 -0.000007666 0.000000864 0.000005413 11 1 -0.000007667 -0.000000864 0.000005415 12 1 0.000006017 -0.000000631 -0.000006850 13 1 0.000017162 -0.000000387 -0.000021965 14 1 0.000017179 0.000000387 -0.000021983 15 16 -0.000373995 -0.000000849 0.000646122 16 8 -0.000562834 0.000000506 0.000340314 17 8 0.000051523 0.000000406 0.000078887 18 1 0.000022929 -0.000000016 -0.000025356 19 1 0.000022942 0.000000014 -0.000025368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646122 RMS 0.000152812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864395 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96883 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896239 0.744014 -0.956127 2 6 0 0.896248 -0.744057 -0.956132 3 6 0 1.942810 -1.416444 -0.166873 4 6 0 2.868275 -0.729170 0.529380 5 6 0 2.868277 0.729141 0.529371 6 6 0 1.942809 1.416409 -0.166885 7 6 0 -0.008330 1.470538 -1.633815 8 6 0 -0.008295 -1.470588 -1.633848 9 1 0 1.931525 -2.506579 -0.176826 10 1 0 3.641019 -1.229015 1.111921 11 1 0 3.641025 1.228992 1.111901 12 1 0 1.931524 2.506544 -0.176851 13 1 0 -0.016663 2.550491 -1.643473 14 1 0 -0.016613 -2.550541 -1.643515 15 16 0 -2.074484 -0.000120 0.806557 16 8 0 -1.848104 0.000254 2.192965 17 8 0 -3.156120 0.000114 -0.091943 18 1 0 -0.797518 1.041299 -2.235414 19 1 0 -0.797471 -1.041352 -2.235464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875054 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878559 4.044928 14 H 3.487103 2.137567 2.702959 4.044929 4.878559 15 S 3.533550 3.533519 4.369460 5.003919 5.003952 16 O 4.242802 4.242909 4.684751 5.054088 5.054015 17 O 4.209728 4.209786 5.292574 6.100102 6.100072 18 H 2.143307 2.773608 4.222411 4.921045 4.602122 19 H 2.773606 2.143306 3.453824 4.602121 4.921044 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923016 4.658682 2.638009 0.000000 10 H 3.393748 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573302 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013122 4.305543 13 H 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.664382 4.021099 1.080028 2.438924 4.766249 15 S 4.369528 3.519551 3.519515 4.826746 5.854092 16 O 4.684592 4.493411 4.493637 5.117198 5.728021 17 O 5.292502 3.801065 3.801215 5.672287 7.011501 18 H 3.453825 1.081196 2.700801 4.926753 6.004963 19 H 4.222409 2.700799 1.081195 3.719180 5.562409 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766248 2.438923 0.000000 14 H 5.937634 5.614307 5.101032 0.000000 15 S 5.854143 4.826857 4.091808 4.091739 0.000000 16 O 5.727917 5.116943 4.957433 4.957771 1.404768 17 O 7.011459 5.672171 4.332189 4.332403 1.406144 18 H 5.562410 3.719180 1.799386 3.723099 3.459593 19 H 6.004961 4.926750 3.723097 1.799387 3.459598 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.668837 3.352841 0.000000 19 H 4.669021 3.352993 2.082651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488970 0.5814823 0.5592232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7965153468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400671623E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130503 0.000003924 -0.000161890 2 6 0.000130540 -0.000003954 -0.000161950 3 6 0.000066419 0.000005721 -0.000070772 4 6 -0.000005162 -0.000003599 0.000009593 5 6 -0.000005176 0.000003593 0.000009614 6 6 0.000066371 -0.000005729 -0.000070726 7 6 0.000192895 -0.000005320 -0.000235896 8 6 0.000193033 0.000005303 -0.000236038 9 1 0.000005776 0.000000607 -0.000006567 10 1 -0.000007116 0.000000829 0.000004753 11 1 -0.000007118 -0.000000829 0.000004754 12 1 0.000005769 -0.000000608 -0.000006561 13 1 0.000016193 -0.000000369 -0.000020586 14 1 0.000016211 0.000000369 -0.000020605 15 16 -0.000356906 -0.000000897 0.000617665 16 8 -0.000543786 0.000000534 0.000319083 17 8 0.000058176 0.000000426 0.000073565 18 1 0.000021682 0.000000014 -0.000023711 19 1 0.000021696 -0.000000015 -0.000023724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617665 RMS 0.000145730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009550854 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.21311 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901598 0.744000 -0.962709 2 6 0 0.901610 -0.744044 -0.962717 3 6 0 1.945447 -1.416435 -0.169853 4 6 0 2.868302 -0.729169 0.529868 5 6 0 2.868303 0.729141 0.529860 6 6 0 1.945444 1.416399 -0.169863 7 6 0 -0.000604 1.470485 -1.643564 8 6 0 -0.000563 -1.470535 -1.643604 9 1 0 1.934356 -2.506567 -0.180067 10 1 0 3.638957 -1.229008 1.115164 11 1 0 3.638962 1.228986 1.115145 12 1 0 1.934352 2.506531 -0.180088 13 1 0 -0.008888 2.550420 -1.653462 14 1 0 -0.008830 -2.550470 -1.653514 15 16 0 -2.079762 -0.000135 0.815790 16 8 0 -1.864649 0.000272 2.204047 17 8 0 -3.154939 0.000128 -0.090466 18 1 0 -0.787999 1.041057 -2.247369 19 1 0 -0.787946 -1.041111 -2.247427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346702 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218164 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090236 2.129649 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129650 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 3.487066 2.137587 2.703051 4.045020 4.878613 15 S 3.550395 3.550361 4.379464 5.009649 5.009685 16 O 4.270083 4.270198 4.707367 5.073046 5.072967 17 O 4.215406 4.215472 5.294043 6.098862 6.098829 18 H 2.143206 2.773391 4.222211 4.920903 4.602047 19 H 2.773388 2.143205 3.453784 4.602046 4.920902 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393738 5.305115 4.573319 2.493079 0.000000 11 H 2.134097 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 2.703051 1.080013 4.020976 5.614286 5.937688 14 H 4.664382 4.020976 1.080012 2.439046 4.766360 15 S 4.379539 3.540345 3.540305 4.836018 5.856919 16 O 4.707195 4.521096 4.521340 5.138160 5.743386 17 O 5.293963 3.811023 3.811191 5.673841 7.008662 18 H 3.453784 1.081193 2.700497 4.926519 6.004812 19 H 4.222209 2.700495 1.081193 3.719202 5.562355 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 4.766359 2.439045 0.000000 14 H 5.937689 5.614286 5.100891 0.000000 15 S 5.856975 4.836141 4.109873 4.109797 0.000000 16 O 5.743273 5.137884 4.982718 4.983084 1.404825 17 O 7.008615 5.673709 4.341035 4.341275 1.406167 18 H 5.562356 3.719202 1.799422 3.722746 3.483629 19 H 6.004810 4.926517 3.722744 1.799422 3.483635 16 17 18 19 16 O 0.000000 17 O 2.632420 0.000000 18 H 4.696543 3.367220 0.000000 19 H 4.696743 3.367390 2.082168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421831 0.5795355 0.5564175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5387337723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026278261E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 0.000123301 0.000003776 -0.000152193 2 6 0.000123337 -0.000003806 -0.000152257 3 6 0.000063663 0.000005478 -0.000067825 4 6 -0.000003286 -0.000003445 0.000006316 5 6 -0.000003300 0.000003438 0.000006337 6 6 0.000063612 -0.000005487 -0.000067778 7 6 0.000181481 -0.000005042 -0.000220432 8 6 0.000181631 0.000005029 -0.000220584 9 1 0.000005529 0.000000583 -0.000006278 10 1 -0.000006557 0.000000792 0.000004113 11 1 -0.000006558 -0.000000792 0.000004115 12 1 0.000005522 -0.000000583 -0.000006272 13 1 0.000015222 -0.000000351 -0.000019221 14 1 0.000015242 0.000000350 -0.000019242 15 16 -0.000339990 -0.000000953 0.000589222 16 8 -0.000524513 0.000000568 0.000297729 17 8 0.000064820 0.000000448 0.000068427 18 1 0.000020416 0.000000040 -0.000022082 19 1 0.000020431 -0.000000042 -0.000022095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589222 RMS 0.000138677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347295 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45739 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906933 0.743986 -0.969226 2 6 0 0.906946 -0.744031 -0.969236 3 6 0 1.948113 -1.416426 -0.172864 4 6 0 2.868406 -0.729169 0.530234 5 6 0 2.868406 0.729140 0.530227 6 6 0 1.948108 1.416389 -0.172872 7 6 0 0.007048 1.470433 -1.653160 8 6 0 0.007095 -1.470484 -1.653208 9 1 0 1.937213 -2.506555 -0.183333 10 1 0 3.637014 -1.229002 1.118210 11 1 0 3.637018 1.228979 1.118192 12 1 0 1.937206 2.506519 -0.183351 13 1 0 -0.001192 2.550351 -1.663284 14 1 0 -0.001124 -2.550403 -1.663347 15 16 0 -2.085032 -0.000152 0.825048 16 8 0 -1.881457 0.000292 2.215101 17 8 0 -3.153514 0.000143 -0.089128 18 1 0 -0.778588 1.040824 -2.259121 19 1 0 -0.778528 -1.040879 -2.259187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438182 1.458309 0.000000 6 C 1.473212 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962753 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.137607 3.487029 4.664382 4.878664 4.045107 14 H 3.487028 2.137606 2.703141 4.045108 4.878665 15 S 3.567213 3.567176 4.389524 5.015468 5.015509 16 O 4.297457 4.297582 4.730230 5.092355 5.092270 17 O 4.220795 4.220868 5.295308 6.097461 6.097423 18 H 2.143111 2.773181 4.222019 4.920767 4.601975 19 H 2.773179 2.143109 3.453745 4.601974 4.920765 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393728 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457981 12 H 1.090235 2.638054 4.658580 5.013074 4.305523 13 H 2.703140 1.079997 4.020857 5.614265 5.937740 14 H 4.664382 4.020856 1.079997 2.439163 4.766467 15 S 4.389607 3.561029 3.560986 4.845343 5.859849 16 O 4.730044 4.548759 4.549025 5.159362 5.759154 17 O 5.295217 3.820616 3.820804 5.675202 7.005693 18 H 3.453745 1.081192 2.700203 4.926294 6.004666 19 H 4.222017 2.700201 1.081192 3.719224 5.562303 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766466 2.439162 0.000000 14 H 5.937741 5.614265 5.100754 0.000000 15 S 5.859910 4.845478 4.127862 4.127779 0.000000 16 O 5.759032 5.159063 5.008001 5.008398 1.404882 17 O 7.005640 5.675054 4.349559 4.349829 1.406191 18 H 5.562304 3.719224 1.799456 3.722405 3.507495 19 H 6.004665 4.926291 3.722404 1.799456 3.507502 16 17 18 19 16 O 0.000000 17 O 2.632034 0.000000 18 H 4.724161 3.381148 0.000000 19 H 4.724378 3.381337 2.081703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356709 0.5775686 0.5536303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2840190080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619239976E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116106 0.000003610 -0.000142546 2 6 0.000116143 -0.000003639 -0.000142615 3 6 0.000060912 0.000005221 -0.000064871 4 6 -0.000001358 -0.000003293 0.000003159 5 6 -0.000001373 0.000003285 0.000003183 6 6 0.000060859 -0.000005231 -0.000064820 7 6 0.000170060 -0.000004748 -0.000205140 8 6 0.000170222 0.000004735 -0.000205302 9 1 0.000005282 0.000000555 -0.000005987 10 1 -0.000005985 0.000000753 0.000003498 11 1 -0.000005986 -0.000000754 0.000003501 12 1 0.000005274 -0.000000556 -0.000005981 13 1 0.000014256 -0.000000332 -0.000017879 14 1 0.000014276 0.000000331 -0.000017899 15 16 -0.000323332 -0.000001008 0.000560853 16 8 -0.000505076 0.000000601 0.000276278 17 8 0.000071428 0.000000470 0.000063544 18 1 0.000019138 0.000000062 -0.000020480 19 1 0.000019153 -0.000000063 -0.000020495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560853 RMS 0.000131674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011279301 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.70167 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912236 0.743972 -0.975670 2 6 0 0.912252 -0.744018 -0.975683 3 6 0 1.950810 -1.416417 -0.175907 4 6 0 2.868597 -0.729169 0.530470 5 6 0 2.868596 0.729139 0.530464 6 6 0 1.950802 1.416380 -0.175912 7 6 0 0.014614 1.470382 -1.662590 8 6 0 0.014668 -1.470435 -1.662645 9 1 0 1.940099 -2.506543 -0.186626 10 1 0 3.635206 -1.228996 1.121044 11 1 0 3.635209 1.228973 1.121027 12 1 0 1.940088 2.506507 -0.186639 13 1 0 0.006415 2.550285 -1.672926 14 1 0 0.006493 -2.550337 -1.673002 15 16 0 -2.090292 -0.000170 0.834330 16 8 0 -1.898543 0.000314 2.226122 17 8 0 -3.151826 0.000160 -0.087943 18 1 0 -0.769303 1.040599 -2.270648 19 1 0 -0.769235 -1.040655 -2.270724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875056 2.469008 1.346704 0.000000 5 C 2.469009 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218147 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393719 2.184209 1.089171 12 H 2.187597 3.499278 3.922953 3.441797 2.129647 13 H 2.137626 3.486992 4.664382 4.878714 4.045192 14 H 3.486992 2.137625 2.703227 4.045192 4.878715 15 S 3.583996 3.583955 4.399641 5.021389 5.021434 16 O 4.324926 4.325062 4.753355 5.112045 5.111953 17 O 4.225863 4.225945 5.296349 6.095888 6.095844 18 H 2.143019 2.772980 4.221834 4.920636 4.601907 19 H 2.772978 2.143017 3.453708 4.601905 4.920634 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305088 4.305512 2.457969 12 H 1.090233 2.638074 4.658530 5.013050 4.305512 13 H 2.703226 1.079983 4.020742 5.614244 5.937790 14 H 4.664382 4.020741 1.079982 2.439275 4.766570 15 S 4.399733 3.581587 3.581540 4.854721 5.862896 16 O 4.753153 4.576390 4.576679 5.180817 5.775360 17 O 5.296247 3.829805 3.830016 5.676355 7.002591 18 H 3.453709 1.081191 2.699921 4.926076 6.004526 19 H 4.221831 2.699918 1.081191 3.719245 5.562253 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766569 2.439274 0.000000 14 H 5.937791 5.614244 5.100622 0.000000 15 S 5.862965 4.854871 4.145762 4.145670 0.000000 16 O 5.775227 5.180493 5.033269 5.033702 1.404939 17 O 7.002530 5.676187 4.357728 4.358030 1.406216 18 H 5.562254 3.719245 1.799489 3.722077 3.531162 19 H 6.004524 4.926074 3.722076 1.799490 3.531170 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 4.751665 3.394574 0.000000 19 H 4.751903 3.394785 2.081254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293662 0.5755813 0.5508625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0325106405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179842834E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108952 0.000003433 -0.000133004 2 6 0.000108988 -0.000003466 -0.000133067 3 6 0.000058172 0.000004942 -0.000061905 4 6 0.000000622 -0.000003105 0.000000134 5 6 0.000000609 0.000003097 0.000000161 6 6 0.000058119 -0.000004950 -0.000061850 7 6 0.000158672 -0.000004441 -0.000190056 8 6 0.000158851 0.000004432 -0.000190239 9 1 0.000005041 0.000000529 -0.000005701 10 1 -0.000005400 0.000000712 0.000002907 11 1 -0.000005403 -0.000000712 0.000002909 12 1 0.000005032 -0.000000528 -0.000005693 13 1 0.000013292 -0.000000311 -0.000016555 14 1 0.000013318 0.000000309 -0.000016578 15 16 -0.000307009 -0.000001062 0.000532645 16 8 -0.000485539 0.000000635 0.000254748 17 8 0.000077961 0.000000490 0.000058978 18 1 0.000017851 0.000000076 -0.000018909 19 1 0.000017869 -0.000000081 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532645 RMS 0.000124748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012373579 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94595 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917504 0.743958 -0.982033 2 6 0 0.917523 -0.744005 -0.982049 3 6 0 1.953541 -1.416408 -0.178982 4 6 0 2.868887 -0.729168 0.530565 5 6 0 2.868885 0.729139 0.530560 6 6 0 1.953530 1.416370 -0.178984 7 6 0 0.022081 1.470334 -1.671835 8 6 0 0.022144 -1.470388 -1.671901 9 1 0 1.943017 -2.506532 -0.189945 10 1 0 3.633552 -1.228989 1.123649 11 1 0 3.633554 1.228967 1.123633 12 1 0 1.943001 2.506494 -0.189953 13 1 0 0.013920 2.550220 -1.682373 14 1 0 0.014011 -2.550274 -1.682464 15 16 0 -2.095543 -0.000191 0.843637 16 8 0 -1.915927 0.000339 2.237104 17 8 0 -3.149851 0.000179 -0.086926 18 1 0 -0.760163 1.040382 -2.281926 19 1 0 -0.760085 -1.040440 -2.282013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674808 4.218138 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962743 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187595 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 H 3.486956 2.137644 2.703310 4.045274 4.878763 15 S 3.600733 3.600688 4.409818 5.027424 5.027474 16 O 4.352487 4.352635 4.776759 5.132144 5.132044 17 O 4.230579 4.230672 5.297150 6.094133 6.094084 18 H 2.142931 2.772787 4.221656 4.920510 4.601841 19 H 2.772784 2.142930 3.453673 4.601839 4.920508 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 2.703309 1.079969 4.020631 5.614223 5.937838 14 H 4.664381 4.020630 1.079968 2.439383 4.766669 15 S 4.409920 3.601997 3.601946 4.864155 5.866079 16 O 4.776539 4.603973 4.604289 5.202540 5.792042 17 O 5.297034 3.838548 3.838785 5.677281 6.999350 18 H 3.453673 1.081192 2.699649 4.925867 6.004391 19 H 4.221653 2.699646 1.081191 3.719265 5.562205 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766668 2.439381 0.000000 14 H 5.937838 5.614223 5.100494 0.000000 15 S 5.866155 4.864322 4.163551 4.163452 0.000000 16 O 5.791898 5.202187 5.058508 5.058982 1.404995 17 O 6.999282 5.677092 4.365502 4.365842 1.406241 18 H 5.562206 3.719265 1.799522 3.721762 3.554600 19 H 6.004390 4.925864 3.721760 1.799523 3.554611 16 17 18 19 16 O 0.000000 17 O 2.631289 0.000000 18 H 4.779028 3.407442 0.000000 19 H 4.779290 3.407679 2.080823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232761 0.5735736 0.5481149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7843687563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708491666E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101832 0.000003235 -0.000123555 2 6 0.000101881 -0.000003270 -0.000123646 3 6 0.000055504 0.000004647 -0.000058962 4 6 0.000002636 -0.000002935 -0.000002744 5 6 0.000002616 0.000002925 -0.000002716 6 6 0.000055444 -0.000004655 -0.000058910 7 6 0.000147386 -0.000004129 -0.000175270 8 6 0.000147571 0.000004117 -0.000175449 9 1 0.000004798 0.000000497 -0.000005406 10 1 -0.000004806 0.000000666 0.000002343 11 1 -0.000004807 -0.000000666 0.000002345 12 1 0.000004791 -0.000000498 -0.000005400 13 1 0.000012339 -0.000000289 -0.000015253 14 1 0.000012359 0.000000289 -0.000015275 15 16 -0.000291091 -0.000001125 0.000504641 16 8 -0.000465967 0.000000673 0.000233207 17 8 0.000084369 0.000000516 0.000054804 18 1 0.000016564 0.000000098 -0.000017369 19 1 0.000016584 -0.000000097 -0.000017387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504641 RMS 0.000117926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657537 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19022 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922729 0.743944 -0.988305 2 6 0 0.922751 -0.743992 -0.988325 3 6 0 1.956310 -1.416398 -0.182091 4 6 0 2.869290 -0.729167 0.530509 5 6 0 2.869287 0.729138 0.530504 6 6 0 1.956297 1.416360 -0.182091 7 6 0 0.029437 1.470288 -1.680880 8 6 0 0.029509 -1.470343 -1.680956 9 1 0 1.945970 -2.506520 -0.193293 10 1 0 3.632073 -1.228983 1.126004 11 1 0 3.632073 1.228960 1.125990 12 1 0 1.945950 2.506482 -0.193296 13 1 0 0.021310 2.550159 -1.691608 14 1 0 0.021415 -2.550213 -1.691714 15 16 0 -2.100783 -0.000215 0.852966 16 8 0 -1.933628 0.000368 2.248039 17 8 0 -3.147568 0.000201 -0.086090 18 1 0 -0.751189 1.040174 -2.292928 19 1 0 -0.751101 -1.040234 -2.293027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486096 1.343580 2.441735 3.674817 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499227 3.922910 3.441784 2.129646 13 H 2.137663 3.486923 4.664380 4.878808 4.045352 14 H 3.486922 2.137662 2.703390 4.045353 4.878809 15 S 3.617413 3.617363 4.420059 5.033585 5.033641 16 O 4.380137 4.380299 4.800456 5.152684 5.152575 17 O 4.234910 4.235014 5.297691 6.092187 6.092133 18 H 2.142847 2.772601 4.221484 4.920390 4.601778 19 H 2.772597 2.142846 3.453639 4.601777 4.920388 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305060 4.305492 2.457943 12 H 1.090228 2.638110 4.658435 5.013002 4.305492 13 H 2.703389 1.079955 4.020524 5.614202 5.937883 14 H 4.664380 4.020524 1.079954 2.439486 4.766764 15 S 4.420172 3.622236 3.622180 4.873647 5.869418 16 O 4.800217 4.631490 4.631836 5.224545 5.809242 17 O 5.297561 3.846800 3.847065 5.677963 6.995970 18 H 3.453640 1.081192 2.699388 4.925665 6.004262 19 H 4.221482 2.699385 1.081192 3.719284 5.562159 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766763 2.439484 0.000000 14 H 5.937884 5.614202 5.100372 0.000000 15 S 5.869503 4.873832 4.181213 4.181102 0.000000 16 O 5.809085 5.224160 5.083703 5.084222 1.405052 17 O 6.995893 5.677751 4.372843 4.373224 1.406266 18 H 5.562160 3.719284 1.799554 3.721459 3.577773 19 H 6.004260 4.925662 3.721457 1.799554 3.577785 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 4.806219 3.419694 0.000000 19 H 4.806506 3.419959 2.080408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174089 0.5715452 0.5453887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5397705516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205713006E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094828 0.000003026 -0.000114299 2 6 0.000094875 -0.000003062 -0.000114376 3 6 0.000052860 0.000004326 -0.000056015 4 6 0.000004696 -0.000002737 -0.000005487 5 6 0.000004677 0.000002727 -0.000005457 6 6 0.000052803 -0.000004337 -0.000055957 7 6 0.000136214 -0.000003801 -0.000160768 8 6 0.000136411 0.000003794 -0.000160966 9 1 0.000004564 0.000000464 -0.000005121 10 1 -0.000004203 0.000000619 0.000001811 11 1 -0.000004204 -0.000000619 0.000001812 12 1 0.000004556 -0.000000464 -0.000005113 13 1 0.000011402 -0.000000267 -0.000013989 14 1 0.000011426 0.000000266 -0.000014014 15 16 -0.000275688 -0.000001187 0.000476947 16 8 -0.000446417 0.000000713 0.000211677 17 8 0.000090629 0.000000540 0.000051074 18 1 0.000015276 0.000000107 -0.000015870 19 1 0.000015297 -0.000000107 -0.000015888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476947 RMS 0.000111235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015168927 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43450 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927905 0.743930 -0.994475 2 6 0 0.927930 -0.743979 -0.994499 3 6 0 1.959122 -1.416389 -0.185237 4 6 0 2.869821 -0.729167 0.530287 5 6 0 2.869817 0.729137 0.530284 6 6 0 1.959106 1.416350 -0.185232 7 6 0 0.036664 1.470244 -1.689703 8 6 0 0.036747 -1.470301 -1.689791 9 1 0 1.948963 -2.506508 -0.196669 10 1 0 3.630794 -1.228976 1.128089 11 1 0 3.630792 1.228954 1.128075 12 1 0 1.948937 2.506469 -0.196667 13 1 0 0.028569 2.550100 -1.700609 14 1 0 0.028690 -2.550156 -1.700734 15 16 0 -2.106012 -0.000241 0.862314 16 8 0 -1.951667 0.000400 2.258918 17 8 0 -3.144951 0.000224 -0.085452 18 1 0 -0.742408 1.039975 -2.303621 19 1 0 -0.742308 -1.040036 -2.303734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526906 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438159 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218120 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499200 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134112 1.089153 2.184184 11 H 3.470745 3.962732 3.393687 2.184185 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.137681 3.486890 4.664378 4.878852 4.045427 14 H 3.486889 2.137680 2.703466 4.045428 4.878853 15 S 3.634021 3.633966 4.430367 5.039890 5.039952 16 O 4.407872 4.408050 4.824464 5.173701 5.173581 17 O 4.238818 4.238935 5.297953 6.090043 6.089982 18 H 2.142767 2.772422 4.221320 4.920274 4.601718 19 H 2.772418 2.142765 3.453607 4.601716 4.920272 6 7 8 9 10 6 C 0.000000 7 C 2.441744 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638127 0.000000 10 H 3.393686 5.305045 4.573386 2.493115 0.000000 11 H 2.134111 4.573385 5.305046 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 2.703466 1.079942 4.020423 5.614181 5.937926 14 H 4.664378 4.020423 1.079941 2.439584 4.766855 15 S 4.430493 3.642276 3.642215 4.883200 5.872935 16 O 4.824202 4.658917 4.659297 5.246847 5.827006 17 O 5.297807 3.854511 3.854808 5.678383 6.992448 18 H 3.453608 1.081194 2.699139 4.925471 6.004137 19 H 4.221317 2.699136 1.081194 3.719302 5.562115 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766854 2.439582 0.000000 14 H 5.937927 5.614181 5.100256 0.000000 15 S 5.873030 4.883406 4.198720 4.198599 0.000000 16 O 5.826834 5.246427 5.108832 5.109402 1.405107 17 O 6.992362 5.678145 4.379706 4.380133 1.406291 18 H 5.562116 3.719301 1.799585 3.721170 3.600640 19 H 6.004135 4.925468 3.721167 1.799586 3.600655 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 4.833196 3.431263 0.000000 19 H 4.833513 3.431560 2.080011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117743 0.5694958 0.5426850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2989207314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672155933E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 0.000087974 0.000002794 -0.000105222 2 6 0.000088013 -0.000002833 -0.000105303 3 6 0.000050274 0.000003985 -0.000053117 4 6 0.000006792 -0.000002514 -0.000008064 5 6 0.000006782 0.000002503 -0.000008040 6 6 0.000050207 -0.000003993 -0.000053047 7 6 0.000125196 -0.000003463 -0.000146619 8 6 0.000125414 0.000003459 -0.000146839 9 1 0.000004336 0.000000428 -0.000004839 10 1 -0.000003591 0.000000568 0.000001308 11 1 -0.000003595 -0.000000569 0.000001312 12 1 0.000004325 -0.000000428 -0.000004831 13 1 0.000010479 -0.000000243 -0.000012756 14 1 0.000010511 0.000000243 -0.000012786 15 16 -0.000260879 -0.000001254 0.000449652 16 8 -0.000426960 0.000000755 0.000190181 17 8 0.000096711 0.000000565 0.000047859 18 1 0.000013994 0.000000109 -0.000014416 19 1 0.000014016 -0.000000114 -0.000014434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449652 RMS 0.000104707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016956851 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67877 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933024 0.743916 -1.000531 2 6 0 0.933054 -0.743966 -1.000559 3 6 0 1.961984 -1.416380 -0.188419 4 6 0 2.870499 -0.729166 0.529886 5 6 0 2.870493 0.729136 0.529885 6 6 0 1.961963 1.416340 -0.188410 7 6 0 0.043745 1.470202 -1.698278 8 6 0 0.043840 -1.470261 -1.698381 9 1 0 1.952001 -2.506496 -0.200076 10 1 0 3.629741 -1.228969 1.129876 11 1 0 3.629738 1.228947 1.129865 12 1 0 1.951969 2.506457 -0.200067 13 1 0 0.035678 2.550044 -1.709353 14 1 0 0.035817 -2.550101 -1.709500 15 16 0 -2.111229 -0.000271 0.871677 16 8 0 -1.970064 0.000436 2.269730 17 8 0 -3.141976 0.000251 -0.085028 18 1 0 -0.733848 1.039784 -2.313969 19 1 0 -0.733734 -1.039846 -2.314099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875057 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343562 2.486006 3.780433 4.218112 3.674832 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499174 2.187587 1.090224 2.129644 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.137699 3.486858 4.664377 4.878895 4.045500 14 H 3.486857 2.137698 2.703540 4.045501 4.878896 15 S 3.650542 3.650481 4.440746 5.046357 5.046426 16 O 4.435684 4.435879 4.848800 5.195231 5.195099 17 O 4.242264 4.242396 5.297918 6.087694 6.087624 18 H 2.142690 2.772251 4.221163 4.920164 4.601661 19 H 2.772247 2.142688 3.453576 4.601659 4.920162 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922866 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134113 4.573395 5.305032 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 2.703539 1.079929 4.020328 5.614161 5.937967 14 H 4.664377 4.020327 1.079928 2.439677 4.766942 15 S 4.440886 3.662085 3.662020 4.892817 5.876658 16 O 4.848513 4.686227 4.686647 5.269464 5.845385 17 O 5.297753 3.861624 3.861960 5.678523 6.988786 18 H 3.453577 1.081197 2.698902 4.925285 6.004017 19 H 4.221159 2.698898 1.081197 3.719318 5.562072 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766941 2.439675 0.000000 14 H 5.937968 5.614161 5.100145 0.000000 15 S 5.876763 4.893046 4.216044 4.215912 0.000000 16 O 5.845196 5.269002 5.133867 5.134498 1.405162 17 O 6.988688 5.678254 4.386041 4.386522 1.406315 18 H 5.562073 3.719318 1.799616 3.720892 3.623152 19 H 6.004015 4.925281 3.720890 1.799616 3.623172 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 4.859914 3.442075 0.000000 19 H 4.860266 3.442410 2.079630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063840 0.5674250 0.5400051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0620534456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108589646E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-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 0.000081249 0.000002548 -0.000096341 2 6 0.000081301 -0.000002591 -0.000096441 3 6 0.000047777 0.000003626 -0.000050270 4 6 0.000008918 -0.000002291 -0.000010485 5 6 0.000008900 0.000002280 -0.000010453 6 6 0.000047705 -0.000003634 -0.000050200 7 6 0.000114406 -0.000003114 -0.000132891 8 6 0.000114643 0.000003110 -0.000133124 9 1 0.000004115 0.000000391 -0.000004561 10 1 -0.000002975 0.000000513 0.000000842 11 1 -0.000002977 -0.000000514 0.000000845 12 1 0.000004105 -0.000000391 -0.000004552 13 1 0.000009574 -0.000000219 -0.000011553 14 1 0.000009604 0.000000219 -0.000011583 15 16 -0.000246740 -0.000001326 0.000422832 16 8 -0.000407658 0.000000802 0.000168748 17 8 0.000102578 0.000000593 0.000045229 18 1 0.000012725 0.000000112 -0.000013011 19 1 0.000012750 -0.000000114 -0.000013032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422832 RMS 0.000098370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079300 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.92304 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938079 0.743903 -1.006457 2 6 0 0.938114 -0.743954 -1.006491 3 6 0 1.964901 -1.416371 -0.191640 4 6 0 2.871342 -0.729165 0.529291 5 6 0 2.871335 0.729134 0.529291 6 6 0 1.964875 1.416330 -0.191627 7 6 0 0.050658 1.470163 -1.706578 8 6 0 0.050768 -1.470223 -1.706698 9 1 0 1.955090 -2.506484 -0.203514 10 1 0 3.628947 -1.228963 1.131340 11 1 0 3.628942 1.228940 1.131331 12 1 0 1.955050 2.506444 -0.203497 13 1 0 0.042616 2.549991 -1.717811 14 1 0 0.042778 -2.550049 -1.717984 15 16 0 -2.116433 -0.000305 0.881049 16 8 0 -1.988843 0.000477 2.280459 17 8 0 -3.138616 0.000282 -0.084835 18 1 0 -0.725541 1.039601 -2.323932 19 1 0 -0.725409 -1.039665 -2.324081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875057 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438145 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674841 4.218106 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129645 13 H 2.137716 3.486827 4.664375 4.878936 4.045570 14 H 3.486826 2.137716 2.703610 4.045570 4.878937 15 S 3.666956 3.666889 4.451201 5.053006 5.053083 16 O 4.463560 4.463776 4.873481 5.217314 5.217169 17 O 4.245209 4.245358 5.297565 6.085133 6.085054 18 H 2.142617 2.772086 4.221012 4.920058 4.601606 19 H 2.772082 2.142615 3.453546 4.601604 4.920056 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658302 2.638151 0.000000 10 H 3.393663 5.305017 4.573405 2.493129 0.000000 11 H 2.134115 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638150 4.658303 5.012928 4.305460 13 H 2.703609 1.079916 4.020237 5.614141 5.938006 14 H 4.664375 4.020236 1.079915 2.439765 4.767025 15 S 4.451356 3.681627 3.681556 4.902501 5.880615 16 O 4.873165 4.713386 4.713852 5.292409 5.864432 17 O 5.297379 3.868084 3.868461 5.678363 6.984986 18 H 3.453547 1.081201 2.698675 4.925106 6.003902 19 H 4.221008 2.698671 1.081200 3.719333 5.562031 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767023 2.439763 0.000000 14 H 5.938007 5.614141 5.100040 0.000000 15 S 5.880733 4.902756 4.233152 4.233008 0.000000 16 O 5.864224 5.291900 5.158780 5.159479 1.405215 17 O 6.984877 5.678060 4.391795 4.392338 1.406339 18 H 5.562032 3.719333 1.799646 3.720628 3.645256 19 H 6.003900 4.925102 3.720625 1.799647 3.645281 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 4.886321 3.452053 0.000000 19 H 4.886712 3.452431 2.079265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012515 0.5653325 0.5373504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8294341513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000367 0.000000 -0.000439 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515898976E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074726 0.000002285 -0.000087719 2 6 0.000074783 -0.000002328 -0.000087826 3 6 0.000045363 0.000003243 -0.000047481 4 6 0.000011065 -0.000002050 -0.000012740 5 6 0.000011045 0.000002037 -0.000012705 6 6 0.000045286 -0.000003252 -0.000047405 7 6 0.000103864 -0.000002758 -0.000119595 8 6 0.000104118 0.000002754 -0.000119844 9 1 0.000003902 0.000000352 -0.000004288 10 1 -0.000002356 0.000000455 0.000000410 11 1 -0.000002358 -0.000000456 0.000000413 12 1 0.000003891 -0.000000352 -0.000004278 13 1 0.000008693 -0.000000194 -0.000010392 14 1 0.000008724 0.000000194 -0.000010424 15 16 -0.000233357 -0.000001404 0.000396574 16 8 -0.000388565 0.000000852 0.000147405 17 8 0.000108204 0.000000623 0.000043233 18 1 0.000011472 0.000000108 -0.000011658 19 1 0.000011499 -0.000000110 -0.000011681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396574 RMS 0.000092254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021600346 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16731 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943060 0.743889 -1.012236 2 6 0 0.943100 -0.743942 -1.012277 3 6 0 1.967881 -1.416362 -0.194901 4 6 0 2.872374 -0.729164 0.528483 5 6 0 2.872365 0.729133 0.528485 6 6 0 1.967850 1.416320 -0.194882 7 6 0 0.057381 1.470127 -1.714569 8 6 0 0.057507 -1.470189 -1.714710 9 1 0 1.958238 -2.506472 -0.206986 10 1 0 3.628446 -1.228956 1.132449 11 1 0 3.628438 1.228933 1.132442 12 1 0 1.958189 2.506431 -0.206960 13 1 0 0.049361 2.549940 -1.725951 14 1 0 0.049548 -2.550001 -1.726154 15 16 0 -2.121625 -0.000344 0.890422 16 8 0 -2.008024 0.000525 2.291090 17 8 0 -3.134846 0.000316 -0.084892 18 1 0 -0.717522 1.039426 -2.333461 19 1 0 -0.717372 -1.039492 -2.333633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218097 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962712 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878975 4.045636 14 H 3.486797 2.137733 2.703678 4.045637 4.878976 15 S 3.683244 3.683170 4.461736 5.059861 5.059947 16 O 4.491487 4.491726 4.898524 5.239992 5.239832 17 O 4.247609 4.247777 5.296876 6.082357 6.082268 18 H 2.142547 2.771929 4.220867 4.919958 4.601555 19 H 2.771925 2.142544 3.453518 4.601552 4.919955 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393651 5.305003 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 2.703677 1.079903 4.020153 5.614122 5.938043 14 H 4.664374 4.020152 1.079902 2.439849 4.767104 15 S 4.461909 3.700856 3.700780 4.912256 5.884842 16 O 4.898174 4.740352 4.740870 5.315699 5.884205 17 O 5.296667 3.873823 3.874249 5.677886 6.981056 18 H 3.453519 1.081205 2.698460 4.924934 6.003792 19 H 4.220863 2.698456 1.081205 3.719347 5.561991 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767102 2.439847 0.000000 14 H 5.938044 5.614122 5.099941 0.000000 15 S 5.884974 4.912540 4.250005 4.249848 0.000000 16 O 5.883975 5.315135 5.183529 5.184306 1.405267 17 O 6.980932 5.677545 4.396912 4.397524 1.406363 18 H 5.561993 3.719347 1.799675 3.720376 3.666886 19 H 6.003789 4.924929 3.720373 1.799676 3.666918 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912351 3.461108 0.000000 19 H 4.912788 3.461534 2.078917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963927 0.5632176 0.5347227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6013703492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895079351E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068420 0.000001999 -0.000079371 2 6 0.000068478 -0.000002046 -0.000079485 3 6 0.000043048 0.000002841 -0.000044757 4 6 0.000013229 -0.000001794 -0.000014832 5 6 0.000013209 0.000001780 -0.000014795 6 6 0.000042964 -0.000002851 -0.000044675 7 6 0.000093609 -0.000002393 -0.000106768 8 6 0.000093885 0.000002390 -0.000107039 9 1 0.000003699 0.000000311 -0.000004022 10 1 -0.000001737 0.000000395 0.000000013 11 1 -0.000001739 -0.000000396 0.000000016 12 1 0.000003687 -0.000000311 -0.000004012 13 1 0.000007839 -0.000000168 -0.000009274 14 1 0.000007873 0.000000169 -0.000009308 15 16 -0.000220805 -0.000001489 0.000370943 16 8 -0.000369739 0.000000908 0.000126179 17 8 0.000113571 0.000000655 0.000041930 18 1 0.000010240 0.000000100 -0.000010360 19 1 0.000010269 -0.000000101 -0.000010385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370943 RMS 0.000086388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024597389 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41158 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41158 2 -0.01735 -14.16731 3 -0.01731 -13.92304 4 -0.01727 -13.67877 5 -0.01722 -13.43450 6 -0.01717 -13.19022 7 -0.01712 -12.94595 8 -0.01706 -12.70167 9 -0.01700 -12.45739 10 -0.01694 -12.21311 11 -0.01688 -11.96883 12 -0.01681 -11.72455 13 -0.01673 -11.48027 14 -0.01666 -11.23598 15 -0.01658 -10.99170 16 -0.01650 -10.74742 17 -0.01641 -10.50314 18 -0.01632 -10.25885 19 -0.01623 -10.01457 20 -0.01614 -9.77029 21 -0.01604 -9.52601 22 -0.01593 -9.28172 23 -0.01583 -9.03744 24 -0.01572 -8.79316 25 -0.01560 -8.54888 26 -0.01549 -8.30459 27 -0.01536 -8.06031 28 -0.01523 -7.81603 29 -0.01510 -7.57175 30 -0.01495 -7.32747 31 -0.01480 -7.08319 32 -0.01464 -6.83891 33 -0.01447 -6.59463 34 -0.01429 -6.35035 35 -0.01409 -6.10607 36 -0.01388 -5.86179 37 -0.01366 -5.61751 38 -0.01341 -5.37323 39 -0.01315 -5.12896 40 -0.01286 -4.88469 41 -0.01255 -4.64043 42 -0.01221 -4.39617 43 -0.01184 -4.15193 44 -0.01143 -3.90770 45 -0.01098 -3.66347 46 -0.01049 -3.41925 47 -0.00995 -3.17503 48 -0.00935 -2.93081 49 -0.00869 -2.68659 50 -0.00797 -2.44237 51 -0.00719 -2.19814 52 -0.00634 -1.95391 53 -0.00544 -1.70966 54 -0.00449 -1.46542 55 -0.00351 -1.22117 56 -0.00254 -0.97692 57 -0.00163 -0.73267 58 -0.00083 -0.48844 59 -0.00024 -0.24423 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00136 0.48843 63 -0.00338 0.73267 64 -0.00645 0.97693 65 -0.01049 1.22118 66 -0.01532 1.46544 67 -0.02073 1.70969 68 -0.02650 1.95394 69 -0.03247 2.19819 70 -0.03849 2.44244 71 -0.04443 2.68669 72 -0.05019 2.93094 73 -0.05567 3.17518 74 -0.06078 3.41942 75 -0.06545 3.66364 76 -0.06961 3.90782 77 -0.07322 4.15193 78 -0.07628 4.39593 79 -0.07882 4.63978 80 -0.08091 4.88353 81 -0.08266 5.12734 82 -0.08413 5.37130 83 -0.08539 5.61533 84 -0.08647 5.85934 85 -0.08740 6.10330 86 -0.08822 6.34723 87 -0.08895 6.59118 88 -0.08962 6.83520 89 -0.09026 7.07932 90 -0.09086 7.32350 91 -0.09145 7.56773 92 -0.09201 7.81199 93 -0.09256 8.05625 94 -0.09310 8.30053 95 -0.09362 8.54481 96 -0.09412 8.78908 97 -0.09462 9.03336 98 -0.09509 9.27764 99 -0.09556 9.52193 100 -0.09601 9.76621 101 -0.09645 10.01049 102 -0.09687 10.25477 103 -0.09728 10.49905 104 -0.09768 10.74333 105 -0.09807 10.98761 106 -0.09844 11.23190 107 -0.09881 11.47618 108 -0.09916 11.72046 109 -0.09950 11.96474 110 -0.09982 12.20902 111 -0.10014 12.45330 112 -0.10045 12.69759 113 -0.10074 12.94187 114 -0.10103 13.18615 115 -0.10130 13.43043 116 -0.10157 13.67471 117 -0.10182 13.91900 118 -0.10206 14.16328 119 -0.10230 14.40756 120 -0.10252 14.65184 121 -0.10274 14.89612 122 -0.10295 15.14041 123 -0.10314 15.38469 124 -0.10333 15.62897 125 -0.10351 15.87325 126 -0.10368 16.11753 127 -0.10385 16.36181 128 -0.10400 16.60609 129 -0.10415 16.85038 130 -0.10429 17.09466 131 -0.10442 17.33894 132 -0.10455 17.58322 133 -0.10467 17.82750 134 -0.10478 18.07178 135 -0.10488 18.31607 136 -0.10498 18.56035 137 -0.10507 18.80463 138 -0.10515 19.04891 139 -0.10522 19.29320 140 -0.10529 19.53748 141 -0.10536 19.78176 142 -0.10541 20.02605 143 -0.10546 20.27033 144 -0.10551 20.51462 145 -0.10555 20.75890 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943060 0.743889 -1.012236 2 6 0 0.943100 -0.743942 -1.012277 3 6 0 1.967881 -1.416362 -0.194901 4 6 0 2.872374 -0.729164 0.528483 5 6 0 2.872365 0.729133 0.528485 6 6 0 1.967850 1.416320 -0.194882 7 6 0 0.057381 1.470127 -1.714569 8 6 0 0.057507 -1.470189 -1.714710 9 1 0 1.958238 -2.506472 -0.206986 10 1 0 3.628446 -1.228956 1.132449 11 1 0 3.628438 1.228933 1.132442 12 1 0 1.958189 2.506431 -0.206960 13 1 0 0.049361 2.549940 -1.725951 14 1 0 0.049548 -2.550001 -1.726154 15 16 0 -2.121625 -0.000344 0.890422 16 8 0 -2.008024 0.000525 2.291090 17 8 0 -3.134846 0.000316 -0.084892 18 1 0 -0.717522 1.039426 -2.333461 19 1 0 -0.717372 -1.039492 -2.333633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218097 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962712 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878975 4.045636 14 H 3.486797 2.137733 2.703678 4.045637 4.878976 15 S 3.683244 3.683170 4.461736 5.059861 5.059947 16 O 4.491487 4.491726 4.898524 5.239992 5.239832 17 O 4.247609 4.247777 5.296876 6.082357 6.082268 18 H 2.142547 2.771929 4.220867 4.919958 4.601555 19 H 2.771925 2.142544 3.453518 4.601552 4.919955 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393651 5.305003 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305448 13 H 2.703677 1.079903 4.020153 5.614122 5.938043 14 H 4.664374 4.020152 1.079902 2.439849 4.767104 15 S 4.461909 3.700856 3.700780 4.912256 5.884842 16 O 4.898174 4.740352 4.740870 5.315699 5.884205 17 O 5.296667 3.873823 3.874249 5.677886 6.981056 18 H 3.453519 1.081205 2.698460 4.924934 6.003792 19 H 4.220863 2.698456 1.081205 3.719347 5.561991 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767102 2.439847 0.000000 14 H 5.938044 5.614122 5.099941 0.000000 15 S 5.884974 4.912540 4.250005 4.249848 0.000000 16 O 5.883975 5.315135 5.183529 5.184306 1.405267 17 O 6.980932 5.677545 4.396912 4.397524 1.406363 18 H 5.561993 3.719347 1.799675 3.720376 3.666886 19 H 6.003789 4.924929 3.720373 1.799676 3.666918 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 4.912351 3.461108 0.000000 19 H 4.912788 3.461534 2.078917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963927 0.5632176 0.5347227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946366 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946345 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133024 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174318 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369070 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369087 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847567 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841570 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841574 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836005 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C 0.053634 2 C 0.053655 3 C -0.174339 4 C -0.133024 5 C -0.133039 6 C -0.174318 7 C -0.369070 8 C -0.369087 9 H 0.152433 10 H 0.148357 11 H 0.148359 12 H 0.152435 13 H 0.158430 14 H 0.158426 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.163995 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053634 2 C 0.053655 3 C -0.021905 4 C 0.015333 5 C 0.015320 6 C -0.021883 7 C -0.046644 8 C -0.046667 15 S 1.143274 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C 0.053634 2 C 0.053655 3 C -0.174339 4 C -0.133024 5 C -0.133039 6 C -0.174318 7 C -0.369070 8 C -0.369087 9 H 0.152433 10 H 0.148357 11 H 0.148359 12 H 0.152435 13 H 0.158430 14 H 0.158426 15 S 1.143274 16 O -0.567730 17 O -0.576386 18 H 0.163995 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053634 2 C 0.053655 3 C -0.021905 4 C 0.015333 5 C 0.015320 6 C -0.021883 7 C -0.046644 8 C -0.046667 15 S 1.143274 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4966 Y= -0.0033 Z= -0.6504 Tot= 2.5799 N-N= 3.206013703492D+02 E-N=-5.697954664555D+02 KE=-3.403485393138D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.162 -0.005 70.631 51.867 0.007 77.917 This type of calculation cannot be archived. IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 19 minutes 28.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 12:09:59 2017.