Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043296/Gau-36421.inp" -scrdir="/home/scan-user-1/run/10043296/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 36422. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1146191.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase(1,14)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=14/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=14/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=14/23(-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 -0.65605 0.72992 -0.64526 C -0.65605 -0.72992 -0.64526 C -1.80164 -1.41358 -0.05878 C -2.85283 -0.72399 0.44645 C -2.85283 0.72399 0.44645 C -1.80164 1.41358 -0.05878 H -1.7839 -2.50333 -0.05894 H -3.71958 -1.23183 0.86827 H -3.71958 1.23183 0.86827 H -1.7839 2.50333 -0.05894 S 1.81078 0. 0.37047 O 1.42182 0. 1.74025 O 3.12575 0. -0.18045 C 0.48516 1.41321 -0.99084 H 1.17755 1.09226 -1.76334 H 0.60156 2.46557 -0.75836 C 0.48516 -1.41321 -0.99084 H 0.60156 -2.46557 -0.75836 H 1.17755 -1.09227 -1.76334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656046 0.729923 -0.645262 2 6 0 -0.656046 -0.729923 -0.645262 3 6 0 -1.801644 -1.413580 -0.058781 4 6 0 -2.852833 -0.723992 0.446448 5 6 0 -2.852832 0.723993 0.446447 6 6 0 -1.801644 1.413580 -0.058781 7 1 0 -1.783904 -2.503327 -0.058938 8 1 0 -3.719582 -1.231827 0.868269 9 1 0 -3.719581 1.231828 0.868269 10 1 0 -1.783903 2.503327 -0.058940 11 16 0 1.810782 0.000000 0.370474 12 8 0 1.421822 0.000001 1.740251 13 8 0 3.125749 0.000001 -0.180454 14 6 0 0.485162 1.413208 -0.990839 15 1 0 1.177548 1.092264 -1.763338 16 1 0 0.601559 2.465572 -0.758360 17 6 0 0.485162 -1.413209 -0.990839 18 1 0 0.601558 -2.465573 -0.758359 19 1 0 1.177548 -1.092265 -1.763337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354912 0.000000 5 C 2.453107 2.851591 2.435050 1.447985 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354910 7 H 3.474154 2.181926 1.089891 2.136365 3.437094 8 H 3.940113 3.453684 2.137976 1.089533 2.180464 9 H 3.453684 3.940113 3.396482 2.180463 1.089534 10 H 2.181925 3.474153 3.916947 3.437094 2.136365 11 S 2.765818 2.765818 3.902831 4.720089 4.720088 12 O 3.246690 3.246690 3.952905 4.524463 4.524462 13 O 3.879537 3.879537 5.127594 6.054801 6.054800 14 C 1.374284 2.452507 3.753524 4.216115 3.699056 15 H 2.177947 2.816474 4.249747 4.942258 4.611153 16 H 2.146355 3.435921 4.616559 4.853628 4.051848 17 C 2.452508 1.374285 2.469456 3.699057 4.216115 18 H 3.435921 2.146355 2.715047 4.051849 4.853627 19 H 2.816474 2.177946 3.447367 4.611154 4.942257 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494649 0.000000 9 H 2.137975 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307893 2.494649 0.000000 11 S 3.902831 4.401455 5.687717 5.687716 4.401455 12 O 3.952905 4.447517 5.358338 5.358337 4.447516 13 O 5.127593 5.512360 7.033902 7.033901 5.512358 14 C 2.469456 4.621293 5.303995 4.600983 2.684297 15 H 3.447368 4.960187 6.025665 5.561178 3.696791 16 H 2.715047 5.556040 5.915145 4.779152 2.486170 17 C 3.753525 2.684298 4.600984 5.303995 4.621293 18 H 4.616559 2.486171 4.779153 5.915145 5.556040 19 H 4.249748 3.696792 5.561179 6.025664 4.960186 11 12 13 14 15 11 S 0.000000 12 O 1.423931 0.000000 13 O 1.425714 2.567582 0.000000 14 C 2.368037 3.214551 3.102673 0.000000 15 H 2.479351 3.678022 2.737526 1.085890 0.000000 16 H 2.969096 3.604848 3.575549 1.084004 1.796585 17 C 2.368037 3.214552 3.102674 2.826417 2.711743 18 H 2.969097 3.604850 3.575552 3.887485 3.741651 19 H 2.479350 3.678022 2.737526 2.711742 2.184529 16 17 18 19 16 H 0.000000 17 C 3.887485 0.000000 18 H 4.931145 1.084004 0.000000 19 H 3.741650 1.085890 1.796586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052768 0.7011206 0.6546372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116882371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173705691E-02 A.U. after 19 cycles NFock= 18 Conv=0.88D-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 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 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 C -0.412626 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.071039 17 C -0.071039 APT charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.412626 15 H 0.175703 16 H 0.165884 17 C -0.412626 18 H 0.165884 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 11 S 1.340362 12 O -0.643899 13 O -0.672865 14 C -0.071039 17 C -0.071039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116882371D+02 E-N=-6.035222998623D+02 KE=-3.434125041345D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 -27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006813 0.000005321 -0.000003022 2 6 0.000006929 -0.000005801 -0.000003042 3 6 -0.000003264 0.000000054 0.000002667 4 6 0.000002112 -0.000002493 -0.000000952 5 6 0.000000348 0.000001604 0.000000135 6 6 -0.000001845 0.000000857 0.000001808 7 1 0.000000032 -0.000000067 -0.000000162 8 1 -0.000000189 -0.000000051 0.000000043 9 1 -0.000000159 0.000000087 -0.000000046 10 1 -0.000000037 0.000000149 -0.000000059 11 16 0.000006293 0.000000039 0.000005025 12 8 -0.000000134 -0.000000016 0.000001557 13 8 0.000000550 -0.000000018 0.000000021 14 6 -0.000009794 0.000000032 -0.000004479 15 1 0.000000681 -0.000000125 0.000001814 16 1 0.000000585 -0.000000318 0.000000614 17 6 -0.000010403 0.000000215 -0.000004048 18 1 0.000000601 0.000000385 0.000000556 19 1 0.000000880 0.000000145 0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010403 RMS 0.000003053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 14 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701730 0.727124 -0.663484 2 6 0 -0.701730 -0.727125 -0.663484 3 6 0 -1.843977 -1.412901 -0.080261 4 6 0 -2.896774 -0.722806 0.426033 5 6 0 -2.896773 0.722807 0.426032 6 6 0 -1.843977 1.412901 -0.080261 7 1 0 -1.826514 -2.502516 -0.080268 8 1 0 -3.762676 -1.232234 0.847598 9 1 0 -3.762675 1.232235 0.847598 10 1 0 -1.826513 2.502516 -0.080270 11 16 0 1.758992 0.000000 0.341454 12 8 0 1.379329 0.000001 1.716063 13 8 0 3.080201 0.000001 -0.198871 14 6 0 0.453934 1.404518 -0.998332 15 1 0 1.125756 1.095230 -1.794438 16 1 0 0.572225 2.455238 -0.758566 17 6 0 0.453934 -1.404519 -0.998332 18 1 0 0.572224 -2.455239 -0.758565 19 1 0 1.125756 -1.095232 -1.794437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454249 0.000000 3 C 2.494912 1.454362 0.000000 4 C 2.847379 2.450568 1.356815 0.000000 5 C 2.450567 2.847378 2.434330 1.445614 0.000000 6 C 1.454362 2.494912 2.825803 2.434330 1.356813 7 H 3.469273 2.181122 1.089755 2.137560 3.435768 8 H 3.935968 3.450782 2.138918 1.089505 2.179379 9 H 3.450781 3.935968 3.396921 2.179378 1.089505 10 H 2.181121 3.469273 3.915456 3.435769 2.137560 11 S 2.755678 2.755678 3.893009 4.712299 4.712298 12 O 3.243726 3.243726 3.951300 4.524565 4.524564 13 O 3.879120 3.879120 5.124245 6.052866 6.052864 14 C 1.380776 2.447771 3.749813 4.216819 3.704157 15 H 2.180428 2.817754 4.248346 4.941305 4.609764 16 H 2.149041 3.429203 4.610925 4.851514 4.054446 17 C 2.447772 1.380777 2.474534 3.704158 4.216819 18 H 3.429203 2.149041 2.717460 4.054447 4.851514 19 H 2.817755 2.180427 3.443636 4.609765 4.941304 6 7 8 9 10 6 C 0.000000 7 H 3.915456 0.000000 8 H 3.396921 2.494650 0.000000 9 H 2.138917 4.307902 2.464469 0.000000 10 H 1.089755 5.005032 4.307903 2.494650 0.000000 11 S 3.893009 4.392754 5.680088 5.680088 4.392753 12 O 3.951300 4.445990 5.358438 5.358437 4.445989 13 O 5.124245 5.509311 7.031249 7.031248 5.509309 14 C 2.474534 4.616080 5.304688 4.606184 2.692373 15 H 3.443637 4.959643 6.024468 5.558407 3.692522 16 H 2.717461 5.549177 5.913424 4.781930 2.493243 17 C 3.749814 2.692374 4.606185 5.304688 4.616080 18 H 4.610925 2.493243 4.781931 5.913423 5.549176 19 H 4.248346 3.692523 5.558407 6.024468 4.959642 11 12 13 14 15 11 S 0.000000 12 O 1.426077 0.000000 13 O 1.427426 2.561238 0.000000 14 C 2.338990 3.193269 3.083681 0.000000 15 H 2.482448 3.686115 2.750493 1.086641 0.000000 16 H 2.940519 3.578184 3.554067 1.084202 1.796955 17 C 2.338991 3.193271 3.083682 2.809037 2.708113 18 H 2.940520 3.578185 3.554070 3.869006 3.739688 19 H 2.482448 3.686115 2.750494 2.708113 2.190462 16 17 18 19 16 H 0.000000 17 C 3.869006 0.000000 18 H 4.910477 1.084202 0.000000 19 H 3.739687 1.086640 1.796956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207327 0.7029743 0.6560902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025993838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.082136 0.000000 -0.037861 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370022414455E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-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=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041031 -0.000966967 0.000635374 2 6 -0.001040921 0.000966492 0.000635350 3 6 0.000519809 0.000139491 -0.000490422 4 6 -0.000228970 0.000524797 -0.000003802 5 6 -0.000230729 -0.000525687 -0.000002713 6 6 0.000521225 -0.000138580 -0.000491283 7 1 0.000018261 0.000016577 -0.000015698 8 1 0.000014782 -0.000004688 -0.000004441 9 1 0.000014810 0.000004725 -0.000004530 10 1 0.000018191 -0.000016494 -0.000015597 11 16 -0.005021581 0.000000031 -0.005389665 12 8 0.000315543 -0.000000015 -0.001237049 13 8 -0.000666156 -0.000000015 0.000507139 14 6 0.003544410 -0.002003901 0.002769656 15 1 -0.000362746 0.000212075 -0.000126100 16 1 0.000221915 -0.000203035 0.000295052 17 6 0.003543800 0.002004148 0.002770080 18 1 0.000221933 0.000203100 0.000294998 19 1 -0.000362546 -0.000212052 -0.000126349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389665 RMS 0.001404249 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055054933 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 -0.704694 0.723809 -0.661236 2 6 0 -0.704694 -0.723810 -0.661235 3 6 0 -1.842511 -1.412146 -0.081965 4 6 0 -2.897387 -0.721190 0.425864 5 6 0 -2.897387 0.721191 0.425864 6 6 0 -1.842510 1.412146 -0.081965 7 1 0 -1.825536 -2.501596 -0.081220 8 1 0 -3.762018 -1.232681 0.847425 9 1 0 -3.762017 1.232682 0.847425 10 1 0 -1.825535 2.501596 -0.081221 11 16 0 1.751047 0.000000 0.332926 12 8 0 1.380358 0.000001 1.712308 13 8 0 3.078199 0.000001 -0.197266 14 6 0 0.467048 1.395683 -0.986125 15 1 0 1.114950 1.100664 -1.807482 16 1 0 0.584120 2.445667 -0.741891 17 6 0 0.467048 -1.395684 -0.986124 18 1 0 0.584119 -2.445668 -0.741890 19 1 0 1.114950 -1.100665 -1.807481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488471 1.450513 0.000000 4 C 2.842131 2.447385 1.359439 0.000000 5 C 2.447385 2.842131 2.433471 1.442381 0.000000 6 C 1.450513 2.488471 2.824293 2.433471 1.359439 7 H 3.463516 2.180190 1.089582 2.139122 3.433999 8 H 3.930794 3.447062 2.140206 1.089460 2.177823 9 H 3.447062 3.930794 3.397556 2.177823 1.089460 10 H 2.180190 3.463516 3.913779 3.433999 2.139122 11 S 2.746438 2.746438 3.883292 4.704965 4.704965 12 O 3.241150 3.241150 3.949742 4.524838 4.524837 13 O 3.879361 3.879362 5.120629 6.051118 6.051118 14 C 1.389225 2.443518 3.746395 4.218327 3.710535 15 H 2.183347 2.820229 4.247140 4.940226 4.607676 16 H 2.152287 3.422445 4.605080 4.849074 4.056890 17 C 2.443518 1.389225 2.480290 3.710535 4.218328 18 H 3.422445 2.152287 2.718860 4.056890 4.849075 19 H 2.820229 2.183347 3.438168 4.607676 4.940226 6 7 8 9 10 6 C 0.000000 7 H 3.913779 0.000000 8 H 3.397556 2.494492 0.000000 9 H 2.140206 4.307803 2.465362 0.000000 10 H 1.089582 5.003192 4.307803 2.494492 0.000000 11 S 3.883291 4.384227 5.672574 5.672574 4.384227 12 O 3.949741 4.444377 5.358316 5.358316 4.444376 13 O 5.120628 5.506185 7.028474 7.028474 5.506183 14 C 2.480290 4.611244 5.306147 4.612317 2.701450 15 H 3.438168 4.960112 6.023109 5.554347 3.686332 16 H 2.718860 5.542412 5.911436 4.783949 2.499210 17 C 3.746395 2.701450 4.612317 5.306147 4.611245 18 H 4.605080 2.499210 4.783949 5.911436 5.542412 19 H 4.247140 3.686332 5.554347 6.023109 4.960112 11 12 13 14 15 11 S 0.000000 12 O 1.428323 0.000000 13 O 1.429138 2.555218 0.000000 14 C 2.310082 3.172318 3.064039 0.000000 15 H 2.489463 3.697407 2.767417 1.086941 0.000000 16 H 2.915174 3.555048 3.535297 1.084353 1.796190 17 C 2.310083 3.172319 3.064040 2.791367 2.706688 18 H 2.915174 3.555050 3.535300 3.850887 3.740820 19 H 2.489463 3.697408 2.767418 2.706688 2.201329 16 17 18 19 16 H 0.000000 17 C 3.850887 0.000000 18 H 4.891334 1.084353 0.000000 19 H 3.740820 1.086941 1.796190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360046 0.7046816 0.6575018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770214055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263641229418E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-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=3.57D-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=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-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 -0.002107776 -0.001975781 0.001447391 2 6 -0.002107765 0.001975769 0.001447401 3 6 0.001056854 0.000385368 -0.001119592 4 6 -0.000484342 0.001129298 -0.000036312 5 6 -0.000484383 -0.001129318 -0.000036278 6 6 0.001056882 -0.000385357 -0.001119616 7 1 0.000045926 0.000042681 -0.000039189 8 1 0.000035981 -0.000017574 -0.000004045 9 1 0.000035981 0.000017574 -0.000004046 10 1 0.000045925 -0.000042681 -0.000039186 11 16 -0.011912447 0.000000039 -0.012763893 12 8 0.000749021 -0.000000019 -0.002867186 13 8 -0.001569416 -0.000000023 0.001176740 14 6 0.007996727 -0.004961670 0.006700625 15 1 -0.000713440 0.000392531 -0.000447625 16 1 0.000536506 -0.000453505 0.000725898 17 6 0.007996698 0.004961692 0.006700635 18 1 0.000536508 0.000453507 0.000725898 19 1 -0.000713442 -0.000392530 -0.000447618 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763893 RMS 0.003290353 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 = 0.000005561 at pt 69 Maximum DWI gradient std dev = 0.025490402 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 -0.708097 0.720449 -0.658743 2 6 0 -0.708097 -0.720449 -0.658742 3 6 0 -1.840866 -1.411414 -0.083868 4 6 0 -2.898147 -0.719312 0.425758 5 6 0 -2.898147 0.719312 0.425758 6 6 0 -1.840865 1.411414 -0.083868 7 1 0 -1.824589 -2.500686 -0.082001 8 1 0 -3.761262 -1.233146 0.847432 9 1 0 -3.761261 1.233147 0.847431 10 1 0 -1.824589 2.500686 -0.082002 11 16 0 1.743282 0.000000 0.324602 12 8 0 1.381316 0.000001 1.708627 13 8 0 3.076158 0.000001 -0.195757 14 6 0 0.480590 1.386919 -0.974159 15 1 0 1.102869 1.107445 -1.820753 16 1 0 0.595014 2.436634 -0.726798 17 6 0 0.480589 -1.386920 -0.974159 18 1 0 0.595013 -2.436635 -0.726797 19 1 0 1.102869 -1.107446 -1.820753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481630 1.446056 0.000000 4 C 2.836436 2.443861 1.362559 0.000000 5 C 2.443861 2.836436 2.432603 1.438625 0.000000 6 C 1.446056 2.481630 2.822829 2.432603 1.362559 7 H 3.457585 2.179089 1.089395 2.140943 3.432016 8 H 3.925163 3.442852 2.141733 1.089404 2.175976 9 H 3.442852 3.925163 3.398373 2.175976 1.089404 10 H 2.179089 3.457585 3.912135 3.432016 2.140943 11 S 2.737750 2.737750 3.873636 4.697926 4.697926 12 O 3.238693 3.238694 3.948112 4.525148 4.525148 13 O 3.879947 3.879948 5.116809 6.049464 6.049464 14 C 1.398802 2.439973 3.743320 4.220407 3.717704 15 H 2.186237 2.823308 4.245821 4.938824 4.604952 16 H 2.155927 3.416124 4.599385 4.846705 4.059525 17 C 2.439973 1.398802 2.486438 3.717704 4.220407 18 H 3.416124 2.155927 2.719916 4.059526 4.846705 19 H 2.823308 2.186237 3.431434 4.604952 4.938824 6 7 8 9 10 6 C 0.000000 7 H 3.912135 0.000000 8 H 3.398373 2.494234 0.000000 9 H 2.141733 4.307674 2.466293 0.000000 10 H 1.089395 5.001372 4.307674 2.494234 0.000000 11 S 3.873636 4.375896 5.665157 5.665157 4.375896 12 O 3.948111 4.442704 5.358023 5.358023 4.442703 13 O 5.116808 5.503063 7.025611 7.025610 5.503062 14 C 2.486438 4.606872 5.308129 4.618997 2.711138 15 H 3.431434 4.961036 6.021407 5.549304 3.678911 16 H 2.719916 5.536007 5.909536 4.785782 2.504863 17 C 3.743320 2.711138 4.618997 5.308129 4.606872 18 H 4.599385 2.504863 4.785782 5.909536 5.536007 19 H 4.245821 3.678911 5.549304 6.021407 4.961036 11 12 13 14 15 11 S 0.000000 12 O 1.430576 0.000000 13 O 1.430850 2.549347 0.000000 14 C 2.281385 3.151538 3.044081 0.000000 15 H 2.497821 3.709514 2.785842 1.087225 0.000000 16 H 2.891565 3.533659 3.517849 1.084519 1.794825 17 C 2.281386 3.151539 3.044082 2.773839 2.706623 18 H 2.891566 3.533661 3.517851 3.833255 3.743683 19 H 2.497821 3.709514 2.785843 2.706623 2.214891 16 17 18 19 16 H 0.000000 17 C 3.833255 0.000000 18 H 4.873269 1.084519 0.000000 19 H 3.743683 1.087225 1.794825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511257 0.7063152 0.6588669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413808436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610447786130E-03 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-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=9.92D-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=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-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 -0.003433919 -0.003028511 0.002538237 2 6 -0.003433917 0.003028514 0.002538246 3 6 0.001728338 0.000671262 -0.001964025 4 6 -0.000842768 0.001954712 -0.000063499 5 6 -0.000842771 -0.001954714 -0.000063491 6 6 0.001728337 -0.000671271 -0.001964029 7 1 0.000077707 0.000073185 -0.000057483 8 1 0.000066517 -0.000036104 0.000006926 9 1 0.000066518 0.000036103 0.000006927 10 1 0.000077707 -0.000073185 -0.000057482 11 16 -0.019849325 0.000000053 -0.021293107 12 8 0.001179270 -0.000000024 -0.004803866 13 8 -0.002719496 -0.000000030 0.001877810 14 6 0.013393079 -0.008526400 0.011342468 15 1 -0.001153649 0.000664497 -0.000858399 16 1 0.000859474 -0.000735508 0.001165346 17 6 0.013393075 0.008526406 0.011342474 18 1 0.000859475 0.000735510 0.001165345 19 1 -0.001153651 -0.000664497 -0.000858399 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293107 RMS 0.005514004 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010991038 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 -0.711632 0.717342 -0.656049 2 6 0 -0.711633 -0.717343 -0.656049 3 6 0 -1.839120 -1.410717 -0.085923 4 6 0 -2.899014 -0.717272 0.425679 5 6 0 -2.899014 0.717272 0.425678 6 6 0 -1.839120 1.410717 -0.085923 7 1 0 -1.823686 -2.499811 -0.082648 8 1 0 -3.760423 -1.233643 0.847586 9 1 0 -3.760423 1.233644 0.847585 10 1 0 -1.823685 2.499811 -0.082649 11 16 0 1.735627 0.000000 0.316380 12 8 0 1.382188 0.000001 1.704902 13 8 0 3.074021 0.000001 -0.194348 14 6 0 0.494349 1.378116 -0.962298 15 1 0 1.090059 1.115169 -1.833477 16 1 0 0.605346 2.427888 -0.712690 17 6 0 0.494348 -1.378117 -0.962297 18 1 0 0.605345 -2.427889 -0.712689 19 1 0 1.090059 -1.115170 -1.833476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434685 0.000000 3 C 2.474855 1.441194 0.000000 4 C 2.830705 2.440240 1.366008 0.000000 5 C 2.440240 2.830705 2.431758 1.434543 0.000000 6 C 1.441194 2.474856 2.821435 2.431758 1.366008 7 H 3.451888 2.177762 1.089208 2.142936 3.429920 8 H 3.919488 3.438402 2.143408 1.089345 2.173960 9 H 3.438402 3.919488 3.399336 2.173960 1.089345 10 H 2.177762 3.451888 3.910560 3.429920 2.142936 11 S 2.729337 2.729337 3.864038 4.691090 4.691089 12 O 3.236163 3.236164 3.946391 4.525437 4.525437 13 O 3.880582 3.880583 5.112811 6.047814 6.047814 14 C 1.408830 2.437032 3.740415 4.222800 3.725332 15 H 2.188766 2.826752 4.244307 4.937036 4.601609 16 H 2.159539 3.410296 4.593816 4.844424 4.062342 17 C 2.437032 1.408830 2.492824 3.725332 4.222800 18 H 3.410296 2.159539 2.720824 4.062342 4.844425 19 H 2.826752 2.188766 3.423651 4.601609 4.937036 6 7 8 9 10 6 C 0.000000 7 H 3.910560 0.000000 8 H 3.399336 2.493886 0.000000 9 H 2.143408 4.307548 2.467287 0.000000 10 H 1.089208 4.999623 4.307548 2.493887 0.000000 11 S 3.864038 4.367721 5.657793 5.657793 4.367721 12 O 3.946391 4.440949 5.357548 5.357548 4.440948 13 O 5.112810 5.499915 7.022616 7.022615 5.499914 14 C 2.492824 4.602759 5.310372 4.625974 2.721261 15 H 3.423650 4.962197 6.019319 5.543402 3.670496 16 H 2.720824 5.529862 5.907725 4.787548 2.510442 17 C 3.740415 2.721261 4.625974 5.310372 4.602759 18 H 4.593816 2.510442 4.787548 5.907725 5.529862 19 H 4.244307 3.670496 5.543402 6.019319 4.962197 11 12 13 14 15 11 S 0.000000 12 O 1.432799 0.000000 13 O 1.432530 2.543511 0.000000 14 C 2.252774 3.130721 3.023848 0.000000 15 H 2.506441 3.721433 2.804719 1.087642 0.000000 16 H 2.869000 3.513242 3.501096 1.084733 1.792858 17 C 2.252775 3.130722 3.023849 2.756233 2.707453 18 H 2.869001 3.513244 3.501098 3.815796 3.747582 19 H 2.506441 3.721434 2.804720 2.707453 2.230340 16 17 18 19 16 H 0.000000 17 C 3.815796 0.000000 18 H 4.855777 1.084733 0.000000 19 H 3.747582 1.087642 1.792858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662462 0.7079199 0.6602025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031351378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246388401752E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-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=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004654604 -0.003723418 0.003772239 2 6 -0.004654604 0.003723424 0.003772248 3 6 0.002408623 0.000908363 -0.002886032 4 6 -0.001249889 0.002830997 -0.000104866 5 6 -0.001249886 -0.002831001 -0.000104859 6 6 0.002408620 -0.000908368 -0.002886037 7 1 0.000104436 0.000098889 -0.000068602 8 1 0.000101008 -0.000058310 0.000024726 9 1 0.000101007 0.000058310 0.000024727 10 1 0.000104436 -0.000098890 -0.000068601 11 16 -0.027736543 0.000000049 -0.029879831 12 8 0.001501879 -0.000000025 -0.006936178 13 8 -0.004041766 -0.000000031 0.002482328 14 6 0.018854422 -0.012193612 0.016053964 15 1 -0.001601097 0.000976738 -0.001203277 16 1 0.001175314 -0.001011986 0.001578680 17 6 0.018854422 0.012193618 0.016053964 18 1 0.001175317 0.001011986 0.001578684 19 1 -0.001601096 -0.000976735 -0.001203278 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879831 RMS 0.007754117 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490150 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 -0.715012 0.714707 -0.653194 2 6 0 -0.715012 -0.714708 -0.653194 3 6 0 -1.837363 -1.410074 -0.088073 4 6 0 -2.899944 -0.715174 0.425587 5 6 0 -2.899943 0.715175 0.425586 6 6 0 -1.837362 1.410074 -0.088073 7 1 0 -1.822843 -2.498998 -0.083197 8 1 0 -3.759524 -1.234184 0.847846 9 1 0 -3.759524 1.234185 0.847846 10 1 0 -1.822843 2.498998 -0.083198 11 16 0 1.728013 0.000000 0.308157 12 8 0 1.382965 0.000001 1.701017 13 8 0 3.071735 0.000001 -0.193030 14 6 0 0.508144 1.369174 -0.950399 15 1 0 1.077021 1.123481 -1.845021 16 1 0 0.615534 2.419208 -0.699012 17 6 0 0.508143 -1.369175 -0.950399 18 1 0 0.615533 -2.419209 -0.699011 19 1 0 1.077021 -1.123482 -1.845021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468548 1.436164 0.000000 4 C 2.825288 2.436738 1.369602 0.000000 5 C 2.436738 2.825288 2.430968 1.430349 0.000000 6 C 1.436164 2.468548 2.820148 2.430968 1.369602 7 H 3.446751 2.176207 1.089032 2.145002 3.427815 8 H 3.914122 3.433952 2.145131 1.089290 2.171908 9 H 3.433952 3.914122 3.400404 2.171908 1.089290 10 H 2.176207 3.446751 3.909102 3.427815 2.145002 11 S 2.720914 2.720914 3.854505 4.684362 4.684362 12 O 3.233361 3.233361 3.944574 4.525649 4.525649 13 O 3.880980 3.880981 5.108675 6.046082 6.046081 14 C 1.418721 2.434544 3.737543 4.225270 3.733110 15 H 2.190646 2.830331 4.242570 4.934831 4.597675 16 H 2.162816 3.404979 4.588392 4.842277 4.065345 17 C 2.434544 1.418721 2.499336 3.733110 4.225270 18 H 3.404979 2.162816 2.721818 4.065345 4.842278 19 H 2.830331 2.190646 3.415059 4.597675 4.934831 6 7 8 9 10 6 C 0.000000 7 H 3.909102 0.000000 8 H 3.400404 2.493457 0.000000 9 H 2.145131 4.307462 2.468369 0.000000 10 H 1.089032 4.997997 4.307462 2.493457 0.000000 11 S 3.854505 4.359671 5.650446 5.650445 4.359670 12 O 3.944573 4.439102 5.356893 5.356892 4.439100 13 O 5.108675 5.496722 7.019454 7.019453 5.496721 14 C 2.499336 4.598728 5.312640 4.633022 2.731673 15 H 3.415059 4.963426 6.016833 5.536781 3.661321 16 H 2.721818 5.523917 5.906028 4.789381 2.516202 17 C 3.737543 2.731673 4.633022 5.312641 4.598728 18 H 4.588392 2.516202 4.789381 5.906028 5.523917 19 H 4.242570 3.661322 5.536781 6.016833 4.963425 11 12 13 14 15 11 S 0.000000 12 O 1.434963 0.000000 13 O 1.434146 2.537589 0.000000 14 C 2.224113 3.109655 3.003372 0.000000 15 H 2.514394 3.732318 2.823149 1.088271 0.000000 16 H 2.846852 3.493086 3.484466 1.085034 1.790312 17 C 2.224114 3.109656 3.003373 2.738349 2.708746 18 H 2.846853 3.493088 3.484468 3.798233 3.751928 19 H 2.514394 3.732318 2.823150 2.708746 2.246964 16 17 18 19 16 H 0.000000 17 C 3.798233 0.000000 18 H 4.838417 1.085034 0.000000 19 H 3.751928 1.088271 1.790312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815228 0.7095384 0.6615252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690900137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651292464858E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=2.87D-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=7.76D-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=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005338066 -0.003810191 0.004953757 2 6 -0.005338063 0.003810197 0.004953765 3 6 0.002924311 0.001034046 -0.003702967 4 6 -0.001613571 0.003529868 -0.000191081 5 6 -0.001613574 -0.003529869 -0.000191073 6 6 0.002924309 -0.001034054 -0.003702969 7 1 0.000119183 0.000112747 -0.000074223 8 1 0.000132618 -0.000081126 0.000043219 9 1 0.000132620 0.000081125 0.000043219 10 1 0.000119183 -0.000112746 -0.000074222 11 16 -0.034577556 0.000000063 -0.037524379 12 8 0.001650987 -0.000000032 -0.009112706 13 8 -0.005418826 -0.000000039 0.002905903 14 6 0.023428809 -0.015507023 0.020254741 15 1 -0.001951190 0.001255514 -0.001364924 16 1 0.001470602 -0.001259644 0.001947061 17 6 0.023428815 0.015507032 0.020254744 18 1 0.001470604 0.001259647 0.001947060 19 1 -0.001951192 -0.001255515 -0.001364924 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524379 RMS 0.009704571 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919562 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 0.712631 -0.650202 2 6 0 -0.718031 -0.712632 -0.650202 3 6 0 -1.835666 -1.409503 -0.090268 4 6 0 -2.900899 -0.713111 0.425449 5 6 0 -2.900899 0.713111 0.425449 6 6 0 -1.835666 1.409503 -0.090268 7 1 0 -1.822085 -2.498272 -0.083684 8 1 0 -3.758587 -1.234774 0.848171 9 1 0 -3.758586 1.234775 0.848171 10 1 0 -1.822084 2.498272 -0.083685 11 16 0 1.720394 0.000000 0.299856 12 8 0 1.383637 0.000001 1.696886 13 8 0 3.069264 0.000001 -0.191795 14 6 0 0.521835 1.360043 -0.938372 15 1 0 1.064206 1.132077 -1.854922 16 1 0 0.625876 2.410445 -0.685354 17 6 0 0.521834 -1.360044 -0.938372 18 1 0 0.625875 -2.410446 -0.685353 19 1 0 1.064205 -1.132079 -1.854921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462944 1.431176 0.000000 4 C 2.820405 2.433504 1.373189 0.000000 5 C 2.433504 2.820405 2.430263 1.426222 0.000000 6 C 1.431176 2.462944 2.819007 2.430263 1.373189 7 H 3.442351 2.174486 1.088873 2.147058 3.425790 8 H 3.909283 3.429684 2.146817 1.089245 2.169926 9 H 3.429684 3.909283 3.401543 2.169926 1.089245 10 H 2.174486 3.442351 3.907805 3.425790 2.147058 11 S 2.712262 2.712263 3.845057 4.677676 4.677676 12 O 3.230119 3.230119 3.942656 4.525741 4.525741 13 O 3.880924 3.880925 5.104443 6.044201 6.044200 14 C 1.428093 2.432342 3.734632 4.227657 3.740807 15 H 2.191723 2.833843 4.240624 4.932227 4.593221 16 H 2.165616 3.400137 4.583157 4.840313 4.068534 17 C 2.432342 1.428093 2.505900 3.740807 4.227657 18 H 3.400137 2.165616 2.723086 4.068534 4.840313 19 H 2.833843 2.191723 3.405910 4.593221 4.932227 6 7 8 9 10 6 C 0.000000 7 H 3.907805 0.000000 8 H 3.401543 2.492955 0.000000 9 H 2.146817 4.307439 2.469548 0.000000 10 H 1.088873 4.996544 4.307439 2.492955 0.000000 11 S 3.845056 4.351738 5.643097 5.643097 4.351737 12 O 3.942655 4.437167 5.356067 5.356066 4.437166 13 O 5.104443 5.493482 7.016105 7.016105 5.493480 14 C 2.505900 4.594675 5.314773 4.639982 2.742264 15 H 3.405910 4.964614 6.013985 5.529609 3.651634 16 H 2.723086 5.518154 5.904476 4.791389 2.522345 17 C 3.734632 2.742264 4.639982 5.314774 4.594675 18 H 4.583157 2.522345 4.791389 5.904476 5.518154 19 H 4.240624 3.651635 5.529609 6.013985 4.964614 11 12 13 14 15 11 S 0.000000 12 O 1.437045 0.000000 13 O 1.435677 2.531492 0.000000 14 C 2.195329 3.088204 2.982698 0.000000 15 H 2.520962 3.741520 2.840395 1.089127 0.000000 16 H 2.824687 3.472681 3.467562 1.085444 1.787246 17 C 2.195330 3.088205 2.982699 2.720086 2.710147 18 H 2.824688 3.472682 3.467564 3.780401 3.756261 19 H 2.520962 3.741520 2.840396 2.710147 2.264156 16 17 18 19 16 H 0.000000 17 C 3.780401 0.000000 18 H 4.820892 1.085444 0.000000 19 H 3.756261 1.089127 1.787246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970745 0.7112011 0.6628466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441586658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113507241459E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-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=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337257 -0.003364252 0.005966957 2 6 -0.005337255 0.003364258 0.005966964 3 6 0.003193686 0.001030081 -0.004306162 4 6 -0.001875348 0.003932407 -0.000336902 5 6 -0.001875349 -0.003932409 -0.000336896 6 6 0.003193684 -0.001030088 -0.004306164 7 1 0.000120062 0.000113038 -0.000077608 8 1 0.000156600 -0.000101698 0.000057232 9 1 0.000156602 0.000101698 0.000057234 10 1 0.000120062 -0.000113038 -0.000077608 11 16 -0.039881295 0.000000065 -0.043710596 12 8 0.001614141 -0.000000035 -0.011201939 13 8 -0.006741459 -0.000000042 0.003124287 14 6 0.026660417 -0.018194839 0.023647533 15 1 -0.002147036 0.001457011 -0.001319581 16 1 0.001733176 -0.001465410 0.002262646 17 6 0.026660428 0.018194851 0.023647537 18 1 0.001733179 0.001465412 0.002262647 19 1 -0.002147038 -0.001457011 -0.001319582 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710596 RMS 0.011217742 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 = 0.004699549 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 -0.720571 0.711099 -0.647080 2 6 0 -0.720572 -0.711099 -0.647080 3 6 0 -1.834074 -1.409023 -0.092469 4 6 0 -2.901855 -0.711143 0.425242 5 6 0 -2.901855 0.711143 0.425241 6 6 0 -1.834074 1.409023 -0.092469 7 1 0 -1.821431 -2.497652 -0.084142 8 1 0 -3.757635 -1.235407 0.848523 9 1 0 -3.757634 1.235408 0.848522 10 1 0 -1.821430 2.497652 -0.084143 11 16 0 1.712754 0.000000 0.291440 12 8 0 1.384195 0.000001 1.692452 13 8 0 3.066589 0.000001 -0.190647 14 6 0 0.535325 1.350728 -0.926172 15 1 0 1.051986 1.140732 -1.862901 16 1 0 0.636537 2.401533 -0.671461 17 6 0 0.535324 -1.350729 -0.926172 18 1 0 0.636536 -2.401534 -0.671461 19 1 0 1.051986 -1.140733 -1.862900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422198 0.000000 3 C 2.458129 1.426387 0.000000 4 C 2.816139 2.430611 1.376668 0.000000 5 C 2.430611 2.816139 2.429668 1.422286 0.000000 6 C 1.426387 2.458129 2.818047 2.429668 1.376668 7 H 3.438731 2.172686 1.088734 2.149047 3.423910 8 H 3.905056 3.425708 2.148416 1.089210 2.168084 9 H 3.425708 3.905057 3.402729 2.168084 1.089210 10 H 2.172686 3.438731 3.906705 3.423910 2.149047 11 S 2.703248 2.703249 3.835717 4.671000 4.671000 12 O 3.226316 3.226316 3.940628 4.525679 4.525678 13 O 3.880280 3.880281 5.100146 6.042132 6.042132 14 C 1.436765 2.430288 3.731667 4.229874 3.748278 15 H 2.191977 2.837157 4.238517 4.929289 4.588355 16 H 2.167927 3.395706 4.578154 4.838566 4.071902 17 C 2.430288 1.436765 2.512471 3.748278 4.229874 18 H 3.395706 2.167927 2.724743 4.071902 4.838566 19 H 2.837157 2.191978 3.396432 4.588355 4.929289 6 7 8 9 10 6 C 0.000000 7 H 3.906705 0.000000 8 H 3.402729 2.492391 0.000000 9 H 2.148416 4.307492 2.470815 0.000000 10 H 1.088734 4.995305 4.307492 2.492391 0.000000 11 S 3.835716 4.343937 5.635754 5.635754 4.343937 12 O 3.940627 4.435154 5.355078 5.355078 4.435153 13 O 5.100145 5.490205 7.012570 7.012569 5.490204 14 C 2.512471 4.590571 5.316685 4.646756 2.752952 15 H 3.396432 4.965717 6.010849 5.522067 3.641666 16 H 2.724743 5.512583 5.903087 4.793635 2.528989 17 C 3.731667 2.752952 4.646756 5.316685 4.590571 18 H 4.578154 2.528989 4.793635 5.903087 5.512583 19 H 4.238517 3.641667 5.522068 6.010849 4.965717 11 12 13 14 15 11 S 0.000000 12 O 1.439023 0.000000 13 O 1.437107 2.525176 0.000000 14 C 2.166422 3.066307 2.961884 0.000000 15 H 2.525681 3.748622 2.855928 1.090182 0.000000 16 H 2.802281 3.451730 3.450173 1.085962 1.783745 17 C 2.166422 3.066308 2.961886 2.701456 2.711416 18 H 2.802282 3.451731 3.450175 3.762258 3.760289 19 H 2.525681 3.748622 2.855929 2.711416 2.281465 16 17 18 19 16 H 0.000000 17 C 3.762259 0.000000 18 H 4.803067 1.085962 0.000000 19 H 3.760289 1.090182 1.783745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129697 0.7129255 0.6641724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311477647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167586978219E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 -0.004760341 -0.002625875 0.006790201 2 6 -0.004760338 0.002625882 0.006790207 3 6 0.003234491 0.000913289 -0.004675596 4 6 -0.002022344 0.004040541 -0.000539460 5 6 -0.002022344 -0.004040542 -0.000539454 6 6 0.003234486 -0.000913295 -0.004675598 7 1 0.000109144 0.000101950 -0.000081726 8 1 0.000171436 -0.000118007 0.000063800 9 1 0.000171436 0.000118006 0.000063802 10 1 0.000109144 -0.000101950 -0.000081726 11 16 -0.043584117 0.000000056 -0.048331954 12 8 0.001409322 -0.000000033 -0.013113109 13 8 -0.007932482 -0.000000042 0.003146502 14 6 0.028552312 -0.020153826 0.026177883 15 1 -0.002184244 0.001573359 -0.001109974 16 1 0.001953176 -0.001622449 0.002524144 17 6 0.028552327 0.020153842 0.026177888 18 1 0.001953180 0.001622452 0.002524146 19 1 -0.002184245 -0.001573359 -0.001109976 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331954 RMS 0.012281426 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792304 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 -0.722583 0.710041 -0.643823 2 6 0 -0.722583 -0.710042 -0.643823 3 6 0 -1.832608 -1.408647 -0.094649 4 6 0 -2.902792 -0.709310 0.424944 5 6 0 -2.902792 0.709310 0.424943 6 6 0 -1.832608 1.408646 -0.094649 7 1 0 -1.820897 -2.497152 -0.084602 8 1 0 -3.756687 -1.236075 0.848865 9 1 0 -3.756687 1.236076 0.848864 10 1 0 -1.820897 2.497152 -0.084602 11 16 0 1.705092 0.000000 0.282894 12 8 0 1.384622 0.000001 1.687684 13 8 0 3.063705 0.000001 -0.189594 14 6 0 0.548551 1.341270 -0.913783 15 1 0 1.040653 1.149296 -1.868836 16 1 0 0.647585 2.392460 -0.657177 17 6 0 0.548550 -1.341271 -0.913782 18 1 0 0.647584 -2.392461 -0.657176 19 1 0 1.040653 -1.149298 -1.868836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454096 1.421899 0.000000 4 C 2.812495 2.428080 1.379979 0.000000 5 C 2.428080 2.812495 2.429199 1.418620 0.000000 6 C 1.421899 2.454096 2.817293 2.429199 1.379979 7 H 3.435857 2.170895 1.088615 2.150933 3.422212 8 H 3.901445 3.422077 2.149902 1.089187 2.166419 9 H 3.422077 3.901445 3.403947 2.166419 1.089187 10 H 2.170895 3.435857 3.905829 3.422212 2.150933 11 S 2.693802 2.693803 3.826506 4.664321 4.664321 12 O 3.221862 3.221863 3.938473 4.525434 4.525434 13 O 3.878977 3.878977 5.095801 6.039856 6.039856 14 C 1.444683 2.428279 3.728665 4.231883 3.755439 15 H 2.191484 2.840211 4.236324 4.926114 4.583205 16 H 2.169809 3.391616 4.573424 4.837059 4.075433 17 C 2.428279 1.444683 2.519015 3.755439 4.231883 18 H 3.391616 2.169809 2.726845 4.075433 4.837059 19 H 2.840211 2.191484 3.386831 4.583205 4.926114 6 7 8 9 10 6 C 0.000000 7 H 3.905829 0.000000 8 H 3.403947 2.491778 0.000000 9 H 2.149902 4.307625 2.472151 0.000000 10 H 1.088615 4.994305 4.307625 2.491778 0.000000 11 S 3.826506 4.336292 5.628431 5.628431 4.336291 12 O 3.938472 4.433072 5.353929 5.353929 4.433071 13 O 5.095800 5.486906 7.008854 7.008853 5.486905 14 C 2.519015 4.586427 5.318337 4.653285 2.763672 15 H 3.386831 4.966744 6.007526 5.514335 3.631621 16 H 2.726845 5.507228 5.901868 4.796144 2.536179 17 C 3.728665 2.763672 4.653285 5.318337 4.586427 18 H 4.573424 2.536179 4.796144 5.901868 5.507228 19 H 4.236324 3.631621 5.514335 6.007526 4.966744 11 12 13 14 15 11 S 0.000000 12 O 1.440880 0.000000 13 O 1.438428 2.518629 0.000000 14 C 2.137435 3.043953 2.940995 0.000000 15 H 2.528301 3.753403 2.869403 1.091396 0.000000 16 H 2.779554 3.430081 3.432220 1.086579 1.779909 17 C 2.137436 3.043954 2.940997 2.682541 2.712419 18 H 2.779555 3.430083 3.432221 3.743849 3.763863 19 H 2.528301 3.753403 2.869404 2.712419 2.298594 16 17 18 19 16 H 0.000000 17 C 3.743849 0.000000 18 H 4.784921 1.086579 0.000000 19 H 3.763863 1.091396 1.779909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292401 0.7147212 0.6655046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313945110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225341830831E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003807686 -0.001820610 0.007448805 2 6 -0.003807684 0.001820618 0.007448812 3 6 0.003109443 0.000716126 -0.004839277 4 6 -0.002066126 0.003915227 -0.000787779 5 6 -0.002066126 -0.003915229 -0.000787775 6 6 0.003109438 -0.000716130 -0.004839279 7 1 0.000090182 0.000083049 -0.000088611 8 1 0.000177267 -0.000129047 0.000061820 9 1 0.000177267 0.000129047 0.000061821 10 1 0.000090182 -0.000083050 -0.000088610 11 16 -0.045813419 0.000000052 -0.051467415 12 8 0.001062882 -0.000000035 -0.014787091 13 8 -0.008943188 -0.000000043 0.002990127 14 6 0.029308226 -0.021372432 0.027903043 15 1 -0.002087840 0.001617171 -0.000798799 16 1 0.002123384 -0.001728443 0.002732977 17 6 0.029308249 0.021372455 0.027903051 18 1 0.002123388 0.001728446 0.002732980 19 1 -0.002087841 -0.001617170 -0.000798801 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467415 RMS 0.012940267 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171073 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 -0.724052 0.709373 -0.640414 2 6 0 -0.724053 -0.709373 -0.640414 3 6 0 -1.831272 -1.408381 -0.096792 4 6 0 -2.903698 -0.707632 0.424538 5 6 0 -2.903698 0.707632 0.424537 6 6 0 -1.831271 1.408380 -0.096792 7 1 0 -1.820490 -2.496778 -0.085093 8 1 0 -3.755761 -1.236764 0.849163 9 1 0 -3.755761 1.236765 0.849162 10 1 0 -1.820490 2.496778 -0.085093 11 16 0 1.697421 0.000000 0.274221 12 8 0 1.384901 0.000001 1.682561 13 8 0 3.060614 0.000001 -0.188654 14 6 0 0.561471 1.331734 -0.901200 15 1 0 1.030416 1.157690 -1.872722 16 1 0 0.659027 2.383251 -0.642396 17 6 0 0.561470 -1.331735 -0.901200 18 1 0 0.659027 -2.383252 -0.642396 19 1 0 1.030416 -1.157691 -1.872721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417769 0.000000 4 C 2.809427 2.425897 1.383088 0.000000 5 C 2.425897 2.809427 2.428866 1.415264 0.000000 6 C 1.417769 2.450783 2.816761 2.428866 1.383088 7 H 3.433651 2.169187 1.088514 2.152698 3.420718 8 H 3.898403 3.418806 2.151265 1.089173 2.164947 9 H 3.418806 3.898403 3.405185 2.164947 1.089173 10 H 2.169187 3.433651 3.905191 3.420718 2.152698 11 S 2.683896 2.683896 3.817441 4.657642 4.657642 12 O 3.216692 3.216692 3.936166 4.524981 4.524980 13 O 3.876983 3.876983 5.091416 6.037364 6.037364 14 C 1.451865 2.426252 3.725656 4.233673 3.762244 15 H 2.190372 2.843003 4.234135 4.922812 4.577904 16 H 2.171355 3.387807 4.568998 4.835795 4.079100 17 C 2.426252 1.451865 2.525502 3.762244 4.233673 18 H 3.387807 2.171355 2.729404 4.079100 4.835795 19 H 2.843003 2.190372 3.377281 4.577904 4.922812 6 7 8 9 10 6 C 0.000000 7 H 3.905191 0.000000 8 H 3.405185 2.491133 0.000000 9 H 2.151265 4.307836 2.473529 0.000000 10 H 1.088514 4.993557 4.307836 2.491133 0.000000 11 S 3.817441 4.328823 5.621151 5.621150 4.328822 12 O 3.936165 4.430918 5.352620 5.352620 4.430917 13 O 5.091415 5.483594 7.004971 7.004970 5.483593 14 C 2.525502 4.582278 5.319722 4.659536 2.774364 15 H 3.377281 4.967738 6.004128 5.506577 3.621662 16 H 2.729403 5.502116 5.900815 4.798909 2.543910 17 C 3.725657 2.774364 4.659536 5.319722 4.582278 18 H 4.568998 2.543910 4.798909 5.900815 5.502116 19 H 4.234135 3.621662 5.506577 6.004128 4.967738 11 12 13 14 15 11 S 0.000000 12 O 1.442598 0.000000 13 O 1.439635 2.511864 0.000000 14 C 2.108439 3.021155 2.920094 0.000000 15 H 2.528736 3.755788 2.880630 1.092728 0.000000 16 H 2.756507 3.407668 3.413705 1.087283 1.775846 17 C 2.108439 3.021155 2.920096 2.663469 2.713116 18 H 2.756508 3.407669 3.413706 3.725267 3.766948 19 H 2.528736 3.755788 2.880631 2.713116 2.315381 16 17 18 19 16 H 0.000000 17 C 3.725267 0.000000 18 H 4.766502 1.087283 0.000000 19 H 3.766948 1.092728 1.775846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458932 0.7165928 0.6668428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453108634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285043232384E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.002666245 -0.001091155 0.007977268 2 6 -0.002666242 0.001091163 0.007977275 3 6 0.002884651 0.000473035 -0.004838788 4 6 -0.002025661 0.003628731 -0.001069475 5 6 -0.002025662 -0.003628734 -0.001069468 6 6 0.002884647 -0.000473038 -0.004838792 7 1 0.000066992 0.000059789 -0.000099406 8 1 0.000175236 -0.000134476 0.000051080 9 1 0.000175236 0.000134475 0.000051081 10 1 0.000066992 -0.000059789 -0.000099405 11 16 -0.046738272 0.000000047 -0.053242606 12 8 0.000600556 -0.000000037 -0.016183948 13 8 -0.009744169 -0.000000046 0.002672375 14 6 0.029159515 -0.021878865 0.028907408 15 1 -0.001892975 0.001608225 -0.000442673 16 1 0.002239414 -0.001783728 0.002891662 17 6 0.029159543 0.021878895 0.028907421 18 1 0.002239419 0.001783732 0.002891666 19 1 -0.001892976 -0.001608224 -0.000442674 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242606 RMS 0.013247591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670669 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # 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 -0.724989 0.709008 -0.636826 2 6 0 -0.724989 -0.709009 -0.636826 3 6 0 -1.830059 -1.408228 -0.098887 4 6 0 -2.904564 -0.706119 0.424006 5 6 0 -2.904564 0.706119 0.424006 6 6 0 -1.830058 1.408227 -0.098887 7 1 0 -1.820209 -2.496532 -0.085648 8 1 0 -3.754870 -1.237462 0.849380 9 1 0 -3.754870 1.237463 0.849380 10 1 0 -1.820208 2.496532 -0.085648 11 16 0 1.689756 0.000000 0.265430 12 8 0 1.385010 0.000001 1.677071 13 8 0 3.057321 0.000001 -0.187850 14 6 0 0.574059 1.322196 -0.888428 15 1 0 1.021414 1.165895 -1.874628 16 1 0 0.670836 2.373950 -0.627037 17 6 0 0.574058 -1.322197 -0.888427 18 1 0 0.670835 -2.373951 -0.627036 19 1 0 1.021413 -1.165896 -1.874627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448111 1.414024 0.000000 4 C 2.806866 2.424030 1.385978 0.000000 5 C 2.424030 2.806866 2.428670 1.412238 0.000000 6 C 1.414024 2.448111 2.816455 2.428670 1.385978 7 H 3.432025 2.167613 1.088430 2.154333 3.419437 8 H 3.895862 3.415882 2.152503 1.089169 2.163671 9 H 3.415882 3.895862 3.406433 2.163671 1.089169 10 H 2.167613 3.432025 3.904794 3.419437 2.154333 11 S 2.673527 2.673527 3.808533 4.650970 4.650970 12 O 3.210748 3.210749 3.933675 4.524292 4.524292 13 O 3.874292 3.874292 5.086993 6.034654 6.034653 14 C 1.458364 2.424174 3.722683 4.235252 3.768666 15 H 2.188794 2.845582 4.232051 4.919497 4.572571 16 H 2.172661 3.384237 4.564897 4.834770 4.082871 17 C 2.424174 1.458364 2.531907 3.768666 4.235252 18 H 3.384237 2.172661 2.732404 4.082871 4.834770 19 H 2.845582 2.188794 3.367918 4.572571 4.919497 6 7 8 9 10 6 C 0.000000 7 H 3.904794 0.000000 8 H 3.406433 2.490471 0.000000 9 H 2.152503 4.308121 2.474925 0.000000 10 H 1.088430 4.993064 4.308121 2.490471 0.000000 11 S 3.808533 4.321548 5.613934 5.613934 4.321548 12 O 3.933674 4.428688 5.351145 5.351145 4.428687 13 O 5.086993 5.480276 7.000936 7.000936 5.480274 14 C 2.531907 4.578171 5.320850 4.665488 2.784966 15 H 3.367918 4.968766 6.000769 5.498929 3.611905 16 H 2.732404 5.497272 5.899914 4.801904 2.552142 17 C 3.722683 2.784966 4.665488 5.320850 4.578171 18 H 4.564897 2.552142 4.801904 5.899914 5.497272 19 H 4.232051 3.611905 5.498929 6.000769 4.968766 11 12 13 14 15 11 S 0.000000 12 O 1.444161 0.000000 13 O 1.440728 2.504906 0.000000 14 C 2.079511 2.997936 2.899241 0.000000 15 H 2.527021 3.755805 2.889541 1.094142 0.000000 16 H 2.733191 3.384464 3.394677 1.088062 1.771662 17 C 2.079512 2.997937 2.899243 2.644392 2.713543 18 H 2.733192 3.384465 3.394679 3.706642 3.769602 19 H 2.527021 3.755805 2.889541 2.713543 2.331790 16 17 18 19 16 H 0.000000 17 C 3.706642 0.000000 18 H 4.747902 1.088062 0.000000 19 H 3.769602 1.094142 1.771662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629203 0.7185429 0.6681853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727457096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345236533062E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001475596 -0.000502631 0.008403316 2 6 -0.001475593 0.000502639 0.008403322 3 6 0.002612680 0.000213727 -0.004712999 4 6 -0.001919498 0.003244001 -0.001373385 5 6 -0.001919497 -0.003244003 -0.001373380 6 6 0.002612674 -0.000213729 -0.004712999 7 1 0.000042750 0.000035009 -0.000114549 8 1 0.000166683 -0.000134459 0.000031774 9 1 0.000166684 0.000134459 0.000031775 10 1 0.000042749 -0.000035009 -0.000114549 11 16 -0.046511407 0.000000038 -0.053776852 12 8 0.000045608 -0.000000036 -0.017274497 13 8 -0.010317896 -0.000000046 0.002208798 14 6 0.028300255 -0.021715159 0.029268423 15 1 -0.001634797 0.001566426 -0.000084479 16 1 0.002299352 -0.001790146 0.003003158 17 6 0.028300290 0.021715195 0.029268441 18 1 0.002299357 0.001790151 0.003003162 19 1 -0.001634798 -0.001566425 -0.000084480 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776852 RMS 0.013248676 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284504 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725411 0.708871 -0.633025 2 6 0 -0.725411 -0.708872 -0.633025 3 6 0 -1.828956 -1.408187 -0.100930 4 6 0 -2.905382 -0.704771 0.423331 5 6 0 -2.905382 0.704771 0.423330 6 6 0 -1.828956 1.408187 -0.100931 7 1 0 -1.820048 -2.496411 -0.086301 8 1 0 -3.754027 -1.238156 0.849476 9 1 0 -3.754027 1.238157 0.849476 10 1 0 -1.820048 2.496411 -0.086302 11 16 0 1.682117 0.000000 0.256533 12 8 0 1.384924 0.000001 1.671202 13 8 0 3.053835 0.000001 -0.187213 14 6 0 0.586296 1.312744 -0.875466 15 1 0 1.013721 1.173950 -1.874667 16 1 0 0.682961 2.364617 -0.611016 17 6 0 0.586295 -1.312745 -0.875466 18 1 0 0.682961 -2.364618 -0.611016 19 1 0 1.013721 -1.173952 -1.874666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445991 1.410666 0.000000 4 C 2.804736 2.422432 1.388645 0.000000 5 C 2.422432 2.804736 2.428607 1.409542 0.000000 6 C 1.410666 2.445991 2.816374 2.428607 1.388645 7 H 3.430885 2.166203 1.088359 2.155841 3.418368 8 H 3.893744 3.413278 2.153621 1.089174 2.162583 9 H 3.413278 3.893744 3.407683 2.162583 1.089174 10 H 2.166203 3.430885 3.904636 3.418368 2.155841 11 S 2.662706 2.662706 3.799791 4.644316 4.644316 12 O 3.203977 3.203978 3.930963 4.523340 4.523340 13 O 3.870910 3.870910 5.082527 6.031727 6.031726 14 C 1.464246 2.422041 3.719787 4.236632 3.774694 15 H 2.186905 2.848030 4.230176 4.916274 4.567306 16 H 2.173820 3.380877 4.561137 4.833966 4.086706 17 C 2.422041 1.464246 2.538199 3.774694 4.236632 18 H 3.380877 2.173820 2.735813 4.086706 4.833966 19 H 2.848030 2.186905 3.358842 4.567306 4.916274 6 7 8 9 10 6 C 0.000000 7 H 3.904636 0.000000 8 H 3.407683 2.489812 0.000000 9 H 2.153621 4.308474 2.476312 0.000000 10 H 1.088359 4.992822 4.308474 2.489812 0.000000 11 S 3.799790 4.314484 5.606807 5.606807 4.314483 12 O 3.930962 4.426368 5.349494 5.349493 4.426367 13 O 5.082527 5.476951 6.996767 6.996766 5.476950 14 C 2.538199 4.574160 5.321741 4.671123 2.795413 15 H 3.358842 4.969915 5.997553 5.491493 3.602415 16 H 2.735813 5.492721 5.899143 4.805083 2.560810 17 C 3.719787 2.795413 4.671123 5.321741 4.574160 18 H 4.561137 2.560810 4.805083 5.899143 5.492721 19 H 4.230176 3.602415 5.491493 5.997553 4.969915 11 12 13 14 15 11 S 0.000000 12 O 1.445549 0.000000 13 O 1.441707 2.497792 0.000000 14 C 2.050742 2.974327 2.878496 0.000000 15 H 2.523276 3.753549 2.896156 1.095608 0.000000 16 H 2.709681 3.360459 3.375213 1.088905 1.767456 17 C 2.050743 2.974328 2.878497 2.625490 2.713807 18 H 2.709681 3.360460 3.375215 3.688126 3.771960 19 H 2.523277 3.753549 2.896157 2.713807 2.347902 16 17 18 19 16 H 0.000000 17 C 3.688126 0.000000 18 H 4.729235 1.088905 0.000000 19 H 3.771960 1.095608 1.767456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803012 0.7205734 0.6695296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132070388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404677160838E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-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 -0.000329417 -0.000068644 0.008744359 2 6 -0.000329412 0.000068653 0.008744365 3 6 0.002330537 -0.000038824 -0.004493285 4 6 -0.001764114 0.002810168 -0.001689784 5 6 -0.001764115 -0.002810172 -0.001689780 6 6 0.002330532 0.000038823 -0.004493285 7 1 0.000019757 0.000010804 -0.000133922 8 1 0.000152800 -0.000129482 0.000004221 9 1 0.000152800 0.000129482 0.000004222 10 1 0.000019757 -0.000010804 -0.000133922 11 16 -0.045255710 0.000000032 -0.053170502 12 8 -0.000580699 -0.000000038 -0.018035470 13 8 -0.010653754 -0.000000047 0.001613886 14 6 0.026876858 -0.020926137 0.029047709 15 1 -0.001344463 0.001509089 0.000246340 16 1 0.002303101 -0.001750298 0.003070386 17 6 0.026876898 0.020926181 0.029047731 18 1 0.002303107 0.001750303 0.003070391 19 1 -0.001344464 -0.001509088 0.000246339 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170502 RMS 0.012978466 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= -0.0000955386 Current lowest Hessian eigenvalue = 0.0004005761 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994495 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 -0.725340 0.708899 -0.628966 2 6 0 -0.725340 -0.708900 -0.628965 3 6 0 -1.827947 -1.408256 -0.102921 4 6 0 -2.906146 -0.703584 0.422487 5 6 0 -2.906146 0.703584 0.422487 6 6 0 -1.827946 1.408256 -0.102921 7 1 0 -1.819999 -2.496412 -0.087092 8 1 0 -3.753245 -1.238833 0.849404 9 1 0 -3.753245 1.238833 0.849404 10 1 0 -1.819999 2.496412 -0.087092 11 16 0 1.674531 0.000000 0.247546 12 8 0 1.384610 0.000001 1.664943 13 8 0 3.050163 0.000001 -0.186779 14 6 0 0.598167 1.303481 -0.862317 15 1 0 1.007361 1.181954 -1.872970 16 1 0 0.695345 2.355319 -0.594234 17 6 0 0.598166 -1.303482 -0.862317 18 1 0 0.695344 -2.355320 -0.594234 19 1 0 1.007361 -1.181956 -1.872969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407680 0.000000 4 C 2.802958 2.421052 1.391090 0.000000 5 C 2.421052 2.802958 2.428670 1.407168 0.000000 6 C 1.407680 2.444343 2.816513 2.428670 1.391090 7 H 3.430150 2.164973 1.088300 2.157225 3.417508 8 H 3.891972 3.410955 2.154623 1.089186 2.161670 9 H 3.410955 3.891972 3.408926 2.161670 1.089186 10 H 2.164973 3.430150 3.904709 3.417508 2.157225 11 S 2.651450 2.651451 3.791222 4.637697 4.637697 12 O 3.196317 3.196318 3.927983 4.522092 4.522092 13 O 3.866845 3.866846 5.078009 6.028587 6.028586 14 C 1.469575 2.419876 3.717019 4.237834 3.780318 15 H 2.184853 2.850461 4.228621 4.913239 4.562181 16 H 2.174914 3.377719 4.557728 4.833357 4.090561 17 C 2.419876 1.469575 2.544344 3.780318 4.237834 18 H 3.377719 2.174914 2.739583 4.090561 4.833357 19 H 2.850461 2.184853 3.350113 4.562181 4.913239 6 7 8 9 10 6 C 0.000000 7 H 3.904709 0.000000 8 H 3.408926 2.489171 0.000000 9 H 2.154623 4.308889 2.477666 0.000000 10 H 1.088300 4.992825 4.308889 2.489171 0.000000 11 S 3.791221 4.307644 5.599794 5.599794 4.307644 12 O 3.927983 4.423938 5.347651 5.347651 4.423937 13 O 5.078008 5.473618 6.992478 6.992478 5.473617 14 C 2.544344 4.570306 5.322418 4.676425 2.805634 15 H 3.350113 4.971289 5.994573 5.484334 3.593205 16 H 2.739583 5.488483 5.898472 4.808387 2.569835 17 C 3.717019 2.805634 4.676425 5.322418 4.570306 18 H 4.557728 2.569836 4.808387 5.898472 5.488483 19 H 4.228621 3.593205 5.484335 5.994573 4.971289 11 12 13 14 15 11 S 0.000000 12 O 1.446744 0.000000 13 O 1.442568 2.490570 0.000000 14 C 2.022231 2.950356 2.857919 0.000000 15 H 2.517681 3.749154 2.900568 1.097100 0.000000 16 H 2.686061 3.335640 3.355401 1.089805 1.763321 17 C 2.022232 2.950356 2.857920 2.606963 2.714085 18 H 2.686062 3.335641 3.355402 3.669896 3.774232 19 H 2.517681 3.749155 2.900569 2.714084 2.363910 16 17 18 19 16 H 0.000000 17 C 3.669896 0.000000 18 H 4.710639 1.089805 0.000000 19 H 3.774232 1.097100 1.763322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980055 0.7226867 0.6708719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659658079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462273990566E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=3.73D-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=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 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=7.00D-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 0.000713392 0.000224706 0.009008254 2 6 0.000713399 -0.000224697 0.009008261 3 6 0.002062002 -0.000268201 -0.004203202 4 6 -0.001574107 0.002363583 -0.002010027 5 6 -0.001574108 -0.002363587 -0.002010023 6 6 0.002061996 0.000268200 -0.004203203 7 1 -0.000000539 -0.000011417 -0.000156951 8 1 0.000134534 -0.000120184 -0.000031255 9 1 0.000134534 0.000120183 -0.000031254 10 1 -0.000000539 0.000011417 -0.000156951 11 16 -0.043067674 0.000000024 -0.051507625 12 8 -0.001258062 -0.000000038 -0.018446535 13 8 -0.010744870 -0.000000048 0.000901850 14 6 0.024996289 -0.019556377 0.028292441 15 1 -0.001048006 0.001450155 0.000531054 16 1 0.002251714 -0.001667239 0.003095817 17 6 0.024996334 0.019556428 0.028292470 18 1 0.002251720 0.001667245 0.003095822 19 1 -0.001048007 -0.001450153 0.000531055 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507625 RMS 0.012463986 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 = 0.001786377 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # 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 -0.724793 0.709044 -0.624590 2 6 0 -0.724793 -0.709044 -0.624590 3 6 0 -1.827010 -1.408432 -0.104860 4 6 0 -2.906853 -0.702549 0.421447 5 6 0 -2.906852 0.702549 0.421447 6 6 0 -1.827009 1.408432 -0.104861 7 1 0 -1.820054 -2.496532 -0.088063 8 1 0 -3.752538 -1.239481 0.849103 9 1 0 -3.752538 1.239481 0.849102 10 1 0 -1.820053 2.496532 -0.088064 11 16 0 1.667026 0.000000 0.238485 12 8 0 1.384030 0.000001 1.658280 13 8 0 3.046315 0.000001 -0.186598 14 6 0 0.609652 1.294527 -0.848977 15 1 0 1.002313 1.190064 -1.869668 16 1 0 0.707917 2.346133 -0.576561 17 6 0 0.609651 -1.294528 -0.848977 18 1 0 0.707917 -2.346134 -0.576560 19 1 0 1.002313 -1.190065 -1.869668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801458 2.419838 1.393317 0.000000 5 C 2.419838 2.801459 2.428847 1.405097 0.000000 6 C 1.405042 2.443093 2.816864 2.428847 1.393317 7 H 3.429748 2.163924 1.088252 2.158496 3.416847 8 H 3.890470 3.408867 2.155516 1.089206 2.160915 9 H 3.408867 3.890470 3.410154 2.160915 1.089206 10 H 2.163924 3.429748 3.905006 3.416847 2.158496 11 S 2.639780 2.639780 3.782836 4.631135 4.631135 12 O 3.187690 3.187691 3.924681 4.520510 4.520509 13 O 3.862102 3.862102 5.073426 6.025238 6.025238 14 C 1.474409 2.417724 3.714433 4.238878 3.785527 15 H 2.182772 2.853021 4.227505 4.910475 4.557242 16 H 2.176011 3.374770 4.554680 4.832912 4.094380 17 C 2.417724 1.474409 2.550294 3.785527 4.238878 18 H 3.374770 2.176011 2.743654 4.094380 4.832912 19 H 2.853021 2.182772 3.341750 4.557242 4.910475 6 7 8 9 10 6 C 0.000000 7 H 3.905006 0.000000 8 H 3.410154 2.488564 0.000000 9 H 2.155516 4.309358 2.478962 0.000000 10 H 1.088252 4.993063 4.309358 2.488564 0.000000 11 S 3.782836 4.301050 5.592928 5.592928 4.301049 12 O 3.924681 4.421373 5.345598 5.345598 4.421372 13 O 5.073425 5.470277 6.988089 6.988089 5.470275 14 C 2.550294 4.566682 5.322910 4.681368 2.815541 15 H 3.341750 4.973013 5.991912 5.477478 3.584233 16 H 2.743654 5.484585 5.897864 4.811741 2.579125 17 C 3.714433 2.815541 4.681368 5.322910 4.566682 18 H 4.554680 2.579125 4.811741 5.897865 5.484585 19 H 4.227505 3.584233 5.477478 5.991912 4.973013 11 12 13 14 15 11 S 0.000000 12 O 1.447723 0.000000 13 O 1.443306 2.483297 0.000000 14 C 1.994094 2.926055 2.837581 0.000000 15 H 2.510459 3.742776 2.902915 1.098593 0.000000 16 H 2.662429 3.309982 3.335343 1.090753 1.759343 17 C 1.994095 2.926055 2.837583 2.589054 2.714625 18 H 2.662430 3.309983 3.335344 3.652160 3.776704 19 H 2.510459 3.742777 2.902916 2.714625 2.380130 16 17 18 19 16 H 0.000000 17 C 3.652160 0.000000 18 H 4.692267 1.090753 0.000000 19 H 3.776704 1.098593 1.759343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159908 0.7248863 0.6722073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300572953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517052341503E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-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 0.001617402 0.000402967 0.009194917 2 6 0.001617410 -0.000402958 0.009194925 3 6 0.001820950 -0.000463636 -0.003859697 4 6 -0.001362948 0.001930338 -0.002326091 5 6 -0.001362950 -0.001930342 -0.002326087 6 6 0.001820944 0.000463636 -0.003859697 7 1 -0.000017393 -0.000030556 -0.000182677 8 1 0.000112411 -0.000107359 -0.000074251 9 1 0.000112411 0.000107359 -0.000074251 10 1 -0.000017394 0.000030556 -0.000182676 11 16 -0.040026637 0.000000014 -0.048864128 12 8 -0.001965879 -0.000000037 -0.018488470 13 8 -0.010586200 -0.000000047 0.000087407 14 6 0.022738486 -0.017652117 0.027040392 15 1 -0.000766442 0.001400114 0.000758820 16 1 0.002146864 -0.001544370 0.003081155 17 6 0.022738535 0.017652174 0.027040425 18 1 0.002146870 0.001544375 0.003081160 19 1 -0.000766442 -0.001400113 0.000758822 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864128 RMS 0.011727975 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 = 0.001652263 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # 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 -0.723777 0.709269 -0.619824 2 6 0 -0.723778 -0.709270 -0.619823 3 6 0 -1.826122 -1.408711 -0.106751 4 6 0 -2.907499 -0.701655 0.420171 5 6 0 -2.907499 0.701656 0.420171 6 6 0 -1.826122 1.408711 -0.106752 7 1 0 -1.820204 -2.496766 -0.089267 8 1 0 -3.751927 -1.240088 0.848493 9 1 0 -3.751926 1.240089 0.848493 10 1 0 -1.820204 2.496766 -0.089268 11 16 0 1.659643 0.000000 0.229369 12 8 0 1.383132 0.000001 1.651193 13 8 0 3.042298 0.000001 -0.186737 14 6 0 0.620720 1.286029 -0.835440 15 1 0 0.998519 1.198508 -1.864880 16 1 0 0.720595 2.337153 -0.557824 17 6 0 0.620720 -1.286030 -0.835440 18 1 0 0.720594 -2.337154 -0.557823 19 1 0 0.998519 -1.198509 -1.864879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800167 2.418736 1.395332 0.000000 5 C 2.418736 2.800167 2.429129 1.403311 0.000000 6 C 1.402720 2.442181 2.817422 2.429129 1.395332 7 H 3.429621 2.163050 1.088211 2.159666 3.416378 8 H 3.889169 3.406965 2.156305 1.089233 2.160298 9 H 3.406965 3.889169 3.411357 2.160298 1.089233 10 H 2.163050 3.429622 3.905520 3.416378 2.159666 11 S 2.627714 2.627715 3.774652 4.624663 4.624663 12 O 3.177994 3.177994 3.920988 4.518545 4.518545 13 O 3.856676 3.856677 5.068765 6.021689 6.021689 14 C 1.478789 2.415654 3.712095 4.239785 3.790301 15 H 2.180785 2.855886 4.226961 4.908060 4.552504 16 H 2.177168 3.372054 4.552003 4.832586 4.098095 17 C 2.415654 1.478789 2.555988 3.790301 4.239785 18 H 3.372054 2.177168 2.747951 4.098095 4.832586 19 H 2.855886 2.180785 3.333736 4.552504 4.908060 6 7 8 9 10 6 C 0.000000 7 H 3.905520 0.000000 8 H 3.411357 2.488008 0.000000 9 H 2.156305 4.309875 2.480176 0.000000 10 H 1.088211 4.993532 4.309875 2.488008 0.000000 11 S 3.774652 4.294730 5.586253 5.586252 4.294729 12 O 3.920987 4.418643 5.343311 5.343311 4.418642 13 O 5.068764 5.466925 6.983625 6.983624 5.466924 14 C 2.555988 4.563379 5.323246 4.685913 2.825025 15 H 3.333736 4.975243 5.989647 5.470910 3.575398 16 H 2.747951 5.481056 5.897273 4.815051 2.588566 17 C 3.712095 2.825025 4.685913 5.323246 4.563379 18 H 4.552003 2.588567 4.815052 5.897273 5.481056 19 H 4.226961 3.575398 5.470910 5.989647 4.975243 11 12 13 14 15 11 S 0.000000 12 O 1.448462 0.000000 13 O 1.443911 2.476049 0.000000 14 C 1.966481 2.901463 2.817574 0.000000 15 H 2.501876 3.734583 2.903380 1.100063 0.000000 16 H 2.638895 3.283442 3.315161 1.091744 1.755605 17 C 1.966482 2.901463 2.817575 2.572060 2.715770 18 H 2.638896 3.283443 3.315163 3.635176 3.779754 19 H 2.501876 3.734584 2.903381 2.715770 2.397017 16 17 18 19 16 H 0.000000 17 C 3.635176 0.000000 18 H 4.674307 1.091744 0.000000 19 H 3.779754 1.100063 1.755605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341968 0.7271770 0.6735286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041729427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568139934788E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-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=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-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 0.002361793 0.000494054 0.009297496 2 6 0.002361802 -0.000494044 0.009297504 3 6 0.001613759 -0.000618337 -0.003474507 4 6 -0.001143876 0.001528540 -0.002629928 5 6 -0.001143877 -0.001528544 -0.002629924 6 6 0.001613751 0.000618338 -0.003474507 7 1 -0.000030573 -0.000046029 -0.000209740 8 1 0.000086709 -0.000091802 -0.000124402 9 1 0.000086709 0.000091801 -0.000124401 10 1 -0.000030574 0.000046029 -0.000209740 11 16 -0.036206859 0.000000008 -0.045318689 12 8 -0.002681604 -0.000000037 -0.018142462 13 8 -0.010173663 -0.000000047 -0.000813187 14 6 0.020168901 -0.015266952 0.025326702 15 1 -0.000516313 0.001366059 0.000924430 16 1 0.001990635 -0.001385651 0.003027090 17 6 0.020168952 0.015267014 0.025326741 18 1 0.001990641 0.001385657 0.003027095 19 1 -0.000516312 -0.001366057 0.000924432 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318689 RMS 0.010792979 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 = 0.001592469 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 -0.722289 0.709551 -0.614572 2 6 0 -0.722290 -0.709552 -0.614571 3 6 0 -1.825258 -1.409092 -0.108595 4 6 0 -2.908084 -0.700892 0.418607 5 6 0 -2.908084 0.700893 0.418607 6 6 0 -1.825257 1.409092 -0.108595 7 1 0 -1.820445 -2.497113 -0.090768 8 1 0 -3.751441 -1.240642 0.847465 9 1 0 -3.751441 1.240642 0.847465 10 1 0 -1.820445 2.497113 -0.090769 11 16 0 1.652439 0.000000 0.220220 12 8 0 1.381847 0.000001 1.643661 13 8 0 3.038127 0.000001 -0.187286 14 6 0 0.631323 1.278184 -0.821699 15 1 0 0.995885 1.207601 -1.858703 16 1 0 0.733265 2.328498 -0.537794 17 6 0 0.631322 -1.278185 -0.821699 18 1 0 0.733265 -2.328499 -0.537793 19 1 0 0.995885 -1.207603 -1.858703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400681 0.000000 4 C 2.799019 2.417691 1.397140 0.000000 5 C 2.417691 2.799019 2.429504 1.401785 0.000000 6 C 1.400681 2.441557 2.818184 2.429504 1.397140 7 H 3.429725 2.162335 1.088178 2.160748 3.416089 8 H 3.888002 3.405197 2.156991 1.089266 2.159798 9 H 3.405197 3.888003 3.412525 2.159798 1.089266 10 H 2.162335 3.429725 3.906249 3.416089 2.160748 11 S 2.615277 2.615277 3.766701 4.618331 4.618330 12 O 3.167091 3.167092 3.916818 4.516140 4.516139 13 O 3.850554 3.850555 5.064015 6.017955 6.017955 14 C 1.482738 2.413765 3.710089 4.240578 3.794605 15 H 2.179000 2.859277 4.227152 4.906064 4.547952 16 H 2.178422 3.369611 4.549706 4.832321 4.101612 17 C 2.413765 1.482738 2.561336 3.794605 4.240578 18 H 3.369611 2.178422 2.752373 4.101612 4.832321 19 H 2.859277 2.179000 3.326007 4.547952 4.906064 6 7 8 9 10 6 C 0.000000 7 H 3.906249 0.000000 8 H 3.412524 2.487518 0.000000 9 H 2.156991 4.310434 2.481284 0.000000 10 H 1.088178 4.994226 4.310434 2.487518 0.000000 11 S 3.766700 4.288731 5.579834 5.579834 4.288730 12 O 3.916817 4.415711 5.340765 5.340765 4.415710 13 O 5.064014 5.463572 6.979122 6.979122 5.463571 14 C 2.561336 4.560515 5.323459 4.690004 2.833939 15 H 3.326007 4.978175 5.987850 5.464572 3.566531 16 H 2.752373 5.477937 5.896634 4.818190 2.598018 17 C 3.710089 2.833939 4.690004 5.323459 4.560515 18 H 4.549706 2.598018 4.818191 5.896634 5.477937 19 H 4.227152 3.566531 5.464572 5.987850 4.978174 11 12 13 14 15 11 S 0.000000 12 O 1.448932 0.000000 13 O 1.444366 2.468933 0.000000 14 C 1.939595 2.876637 2.798024 0.000000 15 H 2.492245 3.724758 2.902186 1.101483 0.000000 16 H 2.615601 3.255964 3.295018 1.092773 1.752193 17 C 1.939596 2.876638 2.798025 2.556369 2.717980 18 H 2.615601 3.255965 3.295019 3.619275 3.783884 19 H 2.492245 3.724758 2.902187 2.717980 2.415204 16 17 18 19 16 H 0.000000 17 C 3.619275 0.000000 18 H 4.656996 1.092773 0.000000 19 H 3.783884 1.101483 1.752193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525325 0.7295644 0.6748248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863684972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614774922016E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-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 0.002933978 0.000523639 0.009302987 2 6 0.002933990 -0.000523628 0.009302996 3 6 0.001441029 -0.000728260 -0.003055561 4 6 -0.000930810 0.001170148 -0.002912997 5 6 -0.000930812 -0.001170153 -0.002912992 6 6 0.001441019 0.000728261 -0.003055561 7 1 -0.000040180 -0.000057420 -0.000236340 8 1 0.000057423 -0.000074335 -0.000181184 9 1 0.000057423 0.000074334 -0.000181183 10 1 -0.000040181 0.000057420 -0.000236340 11 16 -0.031693152 0.000000002 -0.040967175 12 8 -0.003378283 -0.000000036 -0.017391368 13 8 -0.009504816 -0.000000046 -0.001780350 14 6 0.017351257 -0.012472099 0.023192591 15 1 -0.000310251 0.001351585 0.001026788 16 1 0.001785650 -0.001196113 0.002933131 17 6 0.017351309 0.012472163 0.023192634 18 1 0.001785656 0.001196119 0.002933136 19 1 -0.000310250 -0.001351583 0.001026790 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967175 RMS 0.009686286 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 = 0.001615965 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 -0.720311 0.709873 -0.608711 2 6 0 -0.720311 -0.709873 -0.608711 3 6 0 -1.824389 -1.409575 -0.110388 4 6 0 -2.908612 -0.700248 0.416682 5 6 0 -2.908612 0.700248 0.416681 6 6 0 -1.824388 1.409575 -0.110388 7 1 0 -1.820776 -2.497573 -0.092644 8 1 0 -3.751132 -1.241127 0.845859 9 1 0 -3.751132 1.241127 0.845858 10 1 0 -1.820775 2.497573 -0.092645 11 16 0 1.645501 0.000000 0.211072 12 8 0 1.380085 0.000001 1.635666 13 8 0 3.033826 0.000000 -0.188374 14 6 0 0.641374 1.271253 -0.807754 15 1 0 0.994275 1.217777 -1.851215 16 1 0 0.745761 2.320330 -0.516181 17 6 0 0.641374 -1.271254 -0.807753 18 1 0 0.745761 -2.320330 -0.516180 19 1 0 0.994275 -1.217778 -1.851214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797951 2.416647 1.398745 0.000000 5 C 2.416647 2.797951 2.429958 1.400496 0.000000 6 C 1.398891 2.441183 2.819150 2.429958 1.398745 7 H 3.430023 2.161763 1.088149 2.161754 3.415971 8 H 3.886907 3.403510 2.157573 1.089304 2.159391 9 H 3.403510 3.886907 3.413644 2.159391 1.089304 10 H 2.161763 3.430023 3.907190 3.415971 2.161754 11 S 2.602504 2.602505 3.759038 4.612219 4.612219 12 O 3.154808 3.154808 3.912066 4.513224 4.513224 13 O 3.843715 3.843716 5.059174 6.014068 6.014067 14 C 1.486254 2.412191 3.708523 4.241280 3.798380 15 H 2.177518 2.863469 4.228277 4.904559 4.543535 16 H 2.179794 3.367501 4.547805 4.832035 4.104794 17 C 2.412191 1.486254 2.566211 3.798380 4.241280 18 H 3.367500 2.179794 2.756776 4.104794 4.832035 19 H 2.863469 2.177518 3.318453 4.543535 4.904559 6 7 8 9 10 6 C 0.000000 7 H 3.907190 0.000000 8 H 3.413644 2.487111 0.000000 9 H 2.157573 4.311026 2.482254 0.000000 10 H 1.088149 4.995147 4.311026 2.487111 0.000000 11 S 3.759038 4.283129 5.573777 5.573777 4.283128 12 O 3.912065 4.412532 5.337938 5.337937 4.412532 13 O 5.059173 5.460238 6.974646 6.974646 5.460237 14 C 2.566211 4.558247 5.323588 4.693554 2.842081 15 H 3.318453 4.982059 5.986593 5.458355 3.557380 16 H 2.756775 5.475280 5.895860 4.820983 2.607280 17 C 3.708523 2.842081 4.693554 5.323589 4.558247 18 H 4.547805 2.607280 4.820983 5.895860 5.475279 19 H 4.228277 3.557381 5.458355 5.986593 4.982059 11 12 13 14 15 11 S 0.000000 12 O 1.449108 0.000000 13 O 1.444647 2.462109 0.000000 14 C 1.913729 2.851679 2.779126 0.000000 15 H 2.481955 3.713511 2.899618 1.102819 0.000000 16 H 2.592751 3.227497 3.275153 1.093834 1.749199 17 C 1.913730 2.851680 2.779127 2.542506 2.721879 18 H 2.592752 3.227498 3.275154 3.604911 3.789760 19 H 2.481955 3.713511 2.899619 2.721879 2.435555 16 17 18 19 16 H 0.000000 17 C 3.604911 0.000000 18 H 4.640660 1.093834 0.000000 19 H 3.789760 1.102819 1.749199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708526 0.7320529 0.6760783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734866457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656342177356E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003324976 0.000512769 0.009192570 2 6 0.003324989 -0.000512756 0.009192580 3 6 0.001298384 -0.000790954 -0.002608550 4 6 -0.000739228 0.000862476 -0.003165669 5 6 -0.000739231 -0.000862481 -0.003165665 6 6 0.001298373 0.000790955 -0.002608550 7 1 -0.000046483 -0.000064384 -0.000260030 8 1 0.000024316 -0.000055857 -0.000243721 9 1 0.000024315 0.000055856 -0.000243720 10 1 -0.000046484 0.000064384 -0.000260030 11 16 -0.026603089 -0.000000001 -0.035943176 12 8 -0.004020841 -0.000000035 -0.016224219 13 8 -0.008581776 -0.000000045 -0.002788088 14 6 0.014362294 -0.009372210 0.020697214 15 1 -0.000157294 0.001356167 0.001068171 16 1 0.001535860 -0.000983023 0.002797722 17 6 0.014362346 0.009372275 0.020697260 18 1 0.001535865 0.000983030 0.002797727 19 1 -0.000157292 -0.001356165 0.001068174 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943176 RMS 0.008446445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738286 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # 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 -0.717812 0.710226 -0.602094 2 6 0 -0.717812 -0.710227 -0.602093 3 6 0 -1.823485 -1.410160 -0.112117 4 6 0 -2.909094 -0.699710 0.414294 5 6 0 -2.909094 0.699710 0.414294 6 6 0 -1.823485 1.410160 -0.112117 7 1 0 -1.821199 -2.498146 -0.094986 8 1 0 -3.751081 -1.241524 0.843444 9 1 0 -3.751081 1.241525 0.843444 10 1 0 -1.821198 2.498146 -0.094986 11 16 0 1.638964 0.000000 0.201984 12 8 0 1.377729 0.000001 1.627211 13 8 0 3.029446 0.000000 -0.190182 14 6 0 0.650736 1.265594 -0.793619 15 1 0 0.993490 1.229607 -1.842475 16 1 0 0.757809 2.312877 -0.492648 17 6 0 0.650736 -1.265595 -0.793619 18 1 0 0.757809 -2.312877 -0.492648 19 1 0 0.993490 -1.229608 -1.842475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397318 0.000000 4 C 2.796905 2.415547 1.400140 0.000000 5 C 2.415547 2.796905 2.430475 1.399420 0.000000 6 C 1.397318 2.441030 2.820320 2.430474 1.400140 7 H 3.430492 2.161314 1.088124 2.162696 3.416016 8 H 3.885824 3.401849 2.158046 1.089346 2.159052 9 H 3.401849 3.885824 3.414696 2.159052 1.089346 10 H 2.161314 3.430492 3.908344 3.416016 2.162696 11 S 2.589470 2.589471 3.751768 4.606463 4.606463 12 O 3.140941 3.140941 3.906608 4.509724 4.509724 13 O 3.836149 3.836149 5.054264 6.010095 6.010095 14 C 1.489308 2.411115 3.707543 4.241917 3.801535 15 H 2.176432 2.868808 4.230586 4.903614 4.539158 16 H 2.181267 3.365797 4.546305 4.831605 4.107436 17 C 2.411115 1.489308 2.570431 3.801535 4.241918 18 H 3.365797 2.181267 2.760939 4.107436 4.831605 19 H 2.868808 2.176432 3.310904 4.539158 4.903614 6 7 8 9 10 6 C 0.000000 7 H 3.908344 0.000000 8 H 3.414696 2.486804 0.000000 9 H 2.158046 4.311639 2.483048 0.000000 10 H 1.088124 4.996292 4.311639 2.486804 0.000000 11 S 3.751768 4.278043 5.568253 5.568253 4.278043 12 O 3.906607 4.409063 5.334826 5.334825 4.409062 13 O 5.054264 5.456973 6.970317 6.970316 5.456972 14 C 2.570431 4.556785 5.323684 4.696440 2.849163 15 H 3.310904 4.987218 5.985951 5.452087 3.547588 16 H 2.760939 5.473149 5.894828 4.823176 2.616054 17 C 3.707543 2.849164 4.696440 5.323684 4.556785 18 H 4.546305 2.616055 4.823176 5.894828 5.473149 19 H 4.230586 3.547588 5.452087 5.985951 4.987217 11 12 13 14 15 11 S 0.000000 12 O 1.448970 0.000000 13 O 1.444727 2.455827 0.000000 14 C 1.889325 2.826776 2.761182 0.000000 15 H 2.471515 3.701120 2.896053 1.104026 0.000000 16 H 2.570671 3.198046 3.255951 1.094920 1.746726 17 C 1.889326 2.826776 2.761183 2.531189 2.728299 18 H 2.570671 3.198047 3.255952 3.592702 3.798260 19 H 2.471515 3.701121 2.896054 2.728299 2.459215 16 17 18 19 16 H 0.000000 17 C 3.592702 0.000000 18 H 4.625754 1.094920 0.000000 19 H 3.798260 1.104026 1.746726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889172 0.7346405 0.6772599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600971660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692443064825E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-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 0.003526940 0.000477077 0.008942470 2 6 0.003526953 -0.000477063 0.008942481 3 6 0.001176940 -0.000804927 -0.002139158 4 6 -0.000587647 0.000609298 -0.003376474 5 6 -0.000587651 -0.000609303 -0.003376469 6 6 0.001176927 0.000804929 -0.002139158 7 1 -0.000049770 -0.000066618 -0.000277469 8 1 -0.000012848 -0.000037387 -0.000310382 9 1 -0.000012848 0.000037386 -0.000310381 10 1 -0.000049771 0.000066618 -0.000277469 11 16 -0.021119083 -0.000000004 -0.030446809 12 8 -0.004560555 -0.000000033 -0.014648394 13 8 -0.007419241 -0.000000043 -0.003798570 14 6 0.011309598 -0.006129076 0.017934676 15 1 -0.000062431 0.001374062 0.001054327 16 1 0.001248632 -0.000757374 0.002618862 17 6 0.011309647 0.006129137 0.017934722 18 1 0.001248638 0.000757380 0.002618866 19 1 -0.000062429 -0.001374059 0.001054330 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446809 RMS 0.007131843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978843 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 -0.714764 0.710606 -0.594559 2 6 0 -0.714764 -0.710606 -0.594559 3 6 0 -1.822519 -1.410843 -0.113747 4 6 0 -2.909559 -0.699269 0.411313 5 6 0 -2.909559 0.699269 0.411313 6 6 0 -1.822519 1.410843 -0.113748 7 1 0 -1.821719 -2.498826 -0.097879 8 1 0 -3.751425 -1.241810 0.839896 9 1 0 -3.751424 1.241810 0.839895 10 1 0 -1.821719 2.498826 -0.097880 11 16 0 1.633043 0.000000 0.193063 12 8 0 1.374646 0.000001 1.618359 13 8 0 3.025091 0.000000 -0.192960 14 6 0 0.659191 1.261677 -0.779363 15 1 0 0.993234 1.243796 -1.832557 16 1 0 0.768964 2.306453 -0.466883 17 6 0 0.659190 -1.261677 -0.779362 18 1 0 0.768964 -2.306454 -0.466882 19 1 0 0.993234 -1.243797 -1.832557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795827 2.414339 1.401315 0.000000 5 C 2.414339 2.795827 2.431032 1.398538 0.000000 6 C 1.395934 2.441075 2.821686 2.431032 1.401314 7 H 3.431107 2.160965 1.088099 2.163580 3.416209 8 H 3.884700 3.400168 2.158398 1.089390 2.158751 9 H 3.400168 3.884700 3.415652 2.158751 1.089390 10 H 2.160965 3.431107 3.909702 3.416209 2.163580 11 S 2.576336 2.576336 3.745066 4.601287 4.601287 12 O 3.125316 3.125316 3.900326 4.505591 4.505591 13 O 3.827892 3.827892 5.049364 6.006180 6.006179 14 C 1.491839 2.410768 3.707329 4.242522 3.803943 15 H 2.175820 2.875689 4.234370 4.903290 4.534673 16 H 2.182769 3.364580 4.545194 4.830852 4.109234 17 C 2.410768 1.491839 2.573748 3.803943 4.242522 18 H 3.364580 2.182769 2.764527 4.109234 4.830852 19 H 2.875689 2.175820 3.303132 4.534673 4.903290 6 7 8 9 10 6 C 0.000000 7 H 3.909702 0.000000 8 H 3.415652 2.486619 0.000000 9 H 2.158398 4.312255 2.483620 0.000000 10 H 1.088099 4.997653 4.312255 2.486619 0.000000 11 S 3.745066 4.273659 5.563540 5.563539 4.273659 12 O 3.900325 4.405265 5.331482 5.331482 4.405265 13 O 5.049364 5.453874 6.966351 6.966351 5.453873 14 C 2.573748 4.556393 5.323811 4.698501 2.854798 15 H 3.303132 4.994026 5.985986 5.445530 3.536689 16 H 2.764527 5.471610 5.893366 4.824422 2.623892 17 C 3.707329 2.854798 4.698502 5.323812 4.556393 18 H 4.545194 2.623892 4.824422 5.893366 5.471610 19 H 4.234370 3.536689 5.445530 5.985986 4.994026 11 12 13 14 15 11 S 0.000000 12 O 1.448529 0.000000 13 O 1.444580 2.450478 0.000000 14 C 1.867037 2.802279 2.744664 0.000000 15 H 2.461610 3.687997 2.892014 1.105045 0.000000 16 H 2.549880 3.167777 3.238034 1.096017 1.744879 17 C 1.867038 2.802280 2.744664 2.523354 2.738285 18 H 2.549881 3.167777 3.238035 3.583469 3.810465 19 H 2.461610 3.687998 2.892015 2.738285 2.487594 16 17 18 19 16 H 0.000000 17 C 3.583469 0.000000 18 H 4.612908 1.096017 0.000000 19 H 3.810465 1.105045 1.744879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063330 0.7373064 0.6783217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368221447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722999047119E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-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 0.003533965 0.000426556 0.008527985 2 6 0.003533978 -0.000426541 0.008527996 3 6 0.001063242 -0.000769935 -0.001656549 4 6 -0.000498199 0.000411255 -0.003531998 5 6 -0.000498204 -0.000411260 -0.003531993 6 6 0.001063228 0.000769938 -0.001656550 7 1 -0.000050202 -0.000063920 -0.000284164 8 1 -0.000053869 -0.000020161 -0.000378079 9 1 -0.000053870 0.000020160 -0.000378078 10 1 -0.000050203 0.000063920 -0.000284164 11 16 -0.015530249 -0.000000003 -0.024779685 12 8 -0.004928907 -0.000000031 -0.012714190 13 8 -0.006060367 -0.000000041 -0.004754337 14 6 0.008351284 -0.002988139 0.015055414 15 1 -0.000024900 0.001392596 0.000995358 16 1 0.000938419 -0.000535959 0.002396105 17 6 0.008351328 0.002988195 0.015055458 18 1 0.000938424 0.000535964 0.002396110 19 1 -0.000024897 -0.001392593 0.000995361 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779685 RMS 0.005829205 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350114 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # 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 -0.711179 0.711004 -0.586003 2 6 0 -0.711179 -0.711004 -0.586002 3 6 0 -1.821479 -1.411608 -0.115210 4 6 0 -2.910072 -0.698913 0.407593 5 6 0 -2.910072 0.698914 0.407593 6 6 0 -1.821479 1.411608 -0.115211 7 1 0 -1.822338 -2.499594 -0.101353 8 1 0 -3.752369 -1.241959 0.834801 9 1 0 -3.752368 1.241959 0.834800 10 1 0 -1.822337 2.499594 -0.101354 11 16 0 1.628042 0.000000 0.184491 12 8 0 1.370740 0.000000 1.609298 13 8 0 3.020950 0.000000 -0.197007 14 6 0 0.666440 1.260016 -0.765141 15 1 0 0.993089 1.261035 -1.821598 16 1 0 0.778566 2.301437 -0.438793 17 6 0 0.666440 -1.260017 -0.765141 18 1 0 0.778566 -2.301437 -0.438792 19 1 0 0.993089 -1.261036 -1.821597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794679 2.412988 1.402245 0.000000 5 C 2.412988 2.794679 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823216 2.431596 1.402245 7 H 3.431835 2.160697 1.088074 2.164403 3.416525 8 H 3.883501 3.398445 2.158619 1.089435 2.158461 9 H 3.398445 3.883501 3.416471 2.158461 1.089435 10 H 2.160697 3.431835 3.911226 3.416525 2.164403 11 S 2.563424 2.563424 3.739205 4.597035 4.597035 12 O 3.107935 3.107935 3.893178 4.500881 4.500881 13 O 3.819114 3.819114 5.044646 6.002587 6.002587 14 C 1.493767 2.411399 3.708063 4.243130 3.805467 15 H 2.175720 2.884469 4.239879 4.903606 4.529893 16 H 2.184145 3.363898 4.544408 4.829547 4.109805 17 C 2.411399 1.493767 2.575875 3.805467 4.243130 18 H 3.363898 2.184145 2.767081 4.109806 4.829547 19 H 2.884469 2.175720 3.294878 4.529894 4.903606 6 7 8 9 10 6 C 0.000000 7 H 3.911226 0.000000 8 H 3.416471 2.486574 0.000000 9 H 2.158619 4.312844 2.483918 0.000000 10 H 1.088074 4.999187 4.312844 2.486574 0.000000 11 S 3.739205 4.270222 5.560052 5.560052 4.270221 12 O 3.893177 4.401141 5.328091 5.328091 4.401140 13 O 5.044646 5.451106 6.963113 6.963112 5.451105 14 C 2.575875 4.557334 5.324055 4.699575 2.858527 15 H 3.294878 5.002819 5.986718 5.438398 3.524186 16 H 2.767081 5.470691 5.891270 4.824303 2.630176 17 C 3.708063 2.858528 4.699576 5.324055 4.557334 18 H 4.544408 2.630177 4.824303 5.891270 5.470691 19 H 4.239879 3.524187 5.438399 5.986718 5.002818 11 12 13 14 15 11 S 0.000000 12 O 1.447853 0.000000 13 O 1.444207 2.446616 0.000000 14 C 1.847734 2.778784 2.730226 0.000000 15 H 2.453114 3.674762 2.888205 1.105803 0.000000 16 H 2.531147 3.137190 3.222322 1.097102 1.743733 17 C 1.847734 2.778784 2.730227 2.520033 2.752908 18 H 2.531147 3.137190 3.222323 3.578132 3.827451 19 H 2.453114 3.674762 2.888205 2.752908 2.522070 16 17 18 19 16 H 0.000000 17 C 3.578132 0.000000 18 H 4.602874 1.097102 0.000000 19 H 3.827451 1.105803 1.743733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225194 0.7399892 0.6791914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887865486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748355076500E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.003349046 0.000366595 0.007935588 2 6 0.003349060 -0.000366580 0.007935599 3 6 0.000940403 -0.000689091 -0.001178384 4 6 -0.000494052 0.000265770 -0.003618925 5 6 -0.000494057 -0.000265777 -0.003618921 6 6 0.000940388 0.000689094 -0.001178385 7 1 -0.000047757 -0.000056444 -0.000274847 8 1 -0.000097310 -0.000005634 -0.000441466 9 1 -0.000097311 0.000005633 -0.000441465 10 1 -0.000047759 0.000056444 -0.000274847 11 16 -0.010258155 -0.000000003 -0.019358777 12 8 -0.005037726 -0.000000026 -0.010551349 13 8 -0.004600043 -0.000000037 -0.005572726 14 6 0.005701492 -0.000281198 0.012277976 15 1 -0.000035060 0.001391581 0.000906611 16 1 0.000631185 -0.000341720 0.002134843 17 6 0.005701526 0.000281244 0.012278013 18 1 0.000631189 0.000341724 0.002134847 19 1 -0.000035058 -0.001391578 0.000906614 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358777 RMS 0.004650581 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842465 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # 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 -0.707170 0.711404 -0.576486 2 6 0 -0.707170 -0.711404 -0.576486 3 6 0 -1.820391 -1.412412 -0.116398 4 6 0 -2.910754 -0.698634 0.403023 5 6 0 -2.910754 0.698634 0.403023 6 6 0 -1.820391 1.412412 -0.116399 7 1 0 -1.823033 -2.500400 -0.105270 8 1 0 -3.754173 -1.241957 0.827761 9 1 0 -3.754173 1.241958 0.827761 10 1 0 -1.823032 2.500399 -0.105270 11 16 0 1.624303 0.000000 0.176518 12 8 0 1.366065 0.000000 1.600381 13 8 0 3.017300 0.000000 -0.202580 14 6 0 0.672196 1.260941 -0.751208 15 1 0 0.992552 1.281619 -1.809850 16 1 0 0.785877 2.298114 -0.408782 17 6 0 0.672196 -1.260942 -0.751207 18 1 0 0.785877 -2.298115 -0.408781 19 1 0 0.992552 -1.281620 -1.809850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441625 1.393683 0.000000 4 C 2.793462 2.411511 1.402914 0.000000 5 C 2.411510 2.793462 2.432120 1.397269 0.000000 6 C 1.393683 2.441626 2.824824 2.432120 1.402914 7 H 3.432619 2.160486 1.088048 2.165146 3.416916 8 H 3.882236 3.396708 2.158704 1.089476 2.158160 9 H 3.396708 3.882236 3.417108 2.158160 1.089476 10 H 2.160486 3.432619 3.912828 3.416916 2.165146 11 S 2.551250 2.551250 3.734518 4.594141 4.594141 12 O 3.089198 3.089198 3.885324 4.495880 4.495880 13 O 3.810194 3.810194 5.040396 5.999723 5.999723 14 C 1.495048 2.413157 3.709824 4.243785 3.806043 15 H 2.176095 2.895235 4.247144 4.904489 4.524652 16 H 2.185169 3.363705 4.543801 4.827485 4.108825 17 C 2.413156 1.495048 2.576609 3.806044 4.243786 18 H 3.363705 2.185169 2.768138 4.108825 4.827485 19 H 2.895235 2.176095 3.285960 4.524652 4.904489 6 7 8 9 10 6 C 0.000000 7 H 3.912828 0.000000 8 H 3.417108 2.486670 0.000000 9 H 2.158704 4.313362 2.483916 0.000000 10 H 1.088048 5.000799 4.313362 2.486670 0.000000 11 S 3.734518 4.267965 5.558289 5.558289 4.267964 12 O 3.885323 4.396770 5.325057 5.325057 4.396769 13 O 5.040396 5.448880 6.961100 6.961099 5.448879 14 C 2.576609 4.559724 5.324508 4.699600 2.860010 15 H 3.285960 5.013659 5.988057 5.430466 3.509777 16 H 2.768138 5.470307 5.888395 4.822505 2.634283 17 C 3.709823 2.860010 4.699600 5.324508 4.559724 18 H 4.543801 2.634283 4.822505 5.888395 5.470307 19 H 4.247144 3.509777 5.430466 5.988057 5.013659 11 12 13 14 15 11 S 0.000000 12 O 1.447091 0.000000 13 O 1.443661 2.444841 0.000000 14 C 1.832254 2.757063 2.718544 0.000000 15 H 2.446899 3.662203 2.885388 1.106245 0.000000 16 H 2.515326 3.107198 3.209844 1.098138 1.743264 17 C 1.832255 2.757063 2.718544 2.521883 2.772718 18 H 2.515326 3.107199 3.209845 3.577297 3.849701 19 H 2.446899 3.662204 2.885389 2.772718 2.563238 16 17 18 19 16 H 0.000000 17 C 3.577297 0.000000 18 H 4.596229 1.098138 0.000000 19 H 3.849701 1.106245 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368329 0.7425687 0.6797802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973585297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000669 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769272688732E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-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 0.002998536 0.000300847 0.007184483 2 6 0.002998548 -0.000300831 0.007184492 3 6 0.000792552 -0.000572636 -0.000733364 4 6 -0.000589243 0.000166424 -0.003630605 5 6 -0.000589249 -0.000166431 -0.003630601 6 6 0.000792536 0.000572639 -0.000733366 7 1 -0.000042507 -0.000045325 -0.000245615 8 1 -0.000139728 0.000004862 -0.000493157 9 1 -0.000139728 -0.000004864 -0.000493156 10 1 -0.000042509 0.000045326 -0.000245615 11 16 -0.005786529 0.000000002 -0.014637025 12 8 -0.004802103 -0.000000022 -0.008383179 13 8 -0.003193783 -0.000000033 -0.006158400 14 6 0.003580607 0.001658325 0.009849363 15 1 -0.000072473 0.001348359 0.000806915 16 1 0.000363454 -0.000197387 0.001851258 17 6 0.003580633 -0.001658288 0.009849393 18 1 0.000363457 0.000197391 0.001851261 19 1 -0.000072471 -0.001348358 0.000806918 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637025 RMS 0.003696013 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449095 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88397 # 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 -0.702974 0.711780 -0.566283 2 6 0 -0.702975 -0.711781 -0.566283 3 6 0 -1.819335 -1.413189 -0.117199 4 6 0 -2.911790 -0.698418 0.397575 5 6 0 -2.911790 0.698419 0.397575 6 6 0 -1.819334 1.413189 -0.117199 7 1 0 -1.823756 -2.501171 -0.109261 8 1 0 -3.757082 -1.241824 0.818560 9 1 0 -3.757082 1.241825 0.818559 10 1 0 -1.823756 2.501171 -0.109262 11 16 0 1.622039 0.000000 0.169354 12 8 0 1.360942 0.000000 1.592017 13 8 0 3.014399 0.000000 -0.209762 14 6 0 0.676372 1.264265 -0.737782 15 1 0 0.991226 1.305055 -1.797625 16 1 0 0.790496 2.296423 -0.377765 17 6 0 0.676372 -1.264266 -0.737782 18 1 0 0.790496 -2.296423 -0.377764 19 1 0 0.991226 -1.305056 -1.797624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792230 2.409993 1.403334 0.000000 5 C 2.409993 2.792230 2.432557 1.396837 0.000000 6 C 1.392806 2.442014 2.826377 2.432557 1.403334 7 H 3.433377 2.160309 1.088020 2.165783 3.417319 8 H 3.880971 3.395041 2.158674 1.089512 2.157844 9 H 3.395041 3.880971 3.417543 2.157844 1.089512 10 H 2.160309 3.433377 3.914370 3.417319 2.165783 11 S 2.540370 2.540370 3.731255 4.592981 4.592981 12 O 3.069958 3.069958 3.877200 4.491182 4.491182 13 O 3.801658 3.801658 5.036929 5.998030 5.998030 14 C 1.495743 2.415940 3.712470 4.244534 3.805801 15 H 2.176808 2.907602 4.255811 4.905745 4.518898 16 H 2.185654 3.363820 4.543163 4.824639 4.106299 17 C 2.415940 1.495743 2.576015 3.805801 4.244534 18 H 3.363820 2.185654 2.767528 4.106299 4.824640 19 H 2.907602 2.176808 3.276396 4.518898 4.905745 6 7 8 9 10 6 C 0.000000 7 H 3.914370 0.000000 8 H 3.417543 2.486876 0.000000 9 H 2.158674 4.313770 2.483649 0.000000 10 H 1.088020 5.002341 4.313770 2.486876 0.000000 11 S 3.731255 4.266964 5.558645 5.558645 4.266964 12 O 3.877200 4.392324 5.323019 5.323019 4.392323 13 O 5.036928 5.447357 6.960785 6.960785 5.447357 14 C 2.576015 4.563352 5.325241 4.698746 2.859303 15 H 3.276396 5.026137 5.989778 5.421701 3.493620 16 H 2.767528 5.470221 5.884798 4.819111 2.635968 17 C 3.712470 2.859303 4.698746 5.325241 4.563352 18 H 4.543163 2.635968 4.819111 5.884798 5.470220 19 H 4.255811 3.493620 5.421701 5.989778 5.026137 11 12 13 14 15 11 S 0.000000 12 O 1.446424 0.000000 13 O 1.443051 2.445472 0.000000 14 C 1.820865 2.737694 2.709897 0.000000 15 H 2.443379 3.650963 2.884043 1.106374 0.000000 16 H 2.502871 3.078800 3.201176 1.099084 1.743302 17 C 1.820865 2.737694 2.709897 2.528531 2.797108 18 H 2.502871 3.078800 3.201176 3.580662 3.876460 19 H 2.443379 3.650963 2.884044 2.797107 2.610112 16 17 18 19 16 H 0.000000 17 C 3.580662 0.000000 18 H 4.592846 1.099084 0.000000 19 H 3.876460 1.106374 1.743302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489471 0.7448885 0.6800157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483642598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786695455773E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=6.12D-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 0.002539847 0.000234930 0.006339134 2 6 0.002539857 -0.000234915 0.006339141 3 6 0.000613062 -0.000438829 -0.000353516 4 6 -0.000773771 0.000103091 -0.003575018 5 6 -0.000773777 -0.000103098 -0.003575015 6 6 0.000613047 0.000438832 -0.000353518 7 1 -0.000035253 -0.000032916 -0.000197584 8 1 -0.000176418 0.000010819 -0.000526629 9 1 -0.000176419 -0.000010820 -0.000526629 10 1 -0.000035255 0.000032916 -0.000197585 11 16 -0.002441829 0.000000005 -0.010897908 12 8 -0.004189976 -0.000000018 -0.006449286 13 8 -0.002008253 -0.000000029 -0.006447319 14 6 0.002097500 0.002682227 0.007928444 15 1 -0.000111954 0.001250793 0.000712104 16 1 0.000167012 -0.000111992 0.001570304 17 6 0.002097518 -0.002682199 0.007928466 18 1 0.000167014 0.000111995 0.001570307 19 1 -0.000111952 -0.001250792 0.000712107 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897908 RMS 0.002990671 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196242 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12780 # 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 -0.698872 0.712112 -0.555740 2 6 0 -0.698872 -0.712113 -0.555740 3 6 0 -1.818429 -1.413873 -0.117545 4 6 0 -2.913401 -0.698250 0.391274 5 6 0 -2.913401 0.698250 0.391274 6 6 0 -1.818428 1.413872 -0.117546 7 1 0 -1.824453 -2.501838 -0.112820 8 1 0 -3.761258 -1.241608 0.807208 9 1 0 -3.761258 1.241609 0.807208 10 1 0 -1.824453 2.501838 -0.112821 11 16 0 1.621216 0.000000 0.163053 12 8 0 1.355935 0.000000 1.584474 13 8 0 3.012346 0.000000 -0.218443 14 6 0 0.679187 1.269271 -0.724877 15 1 0 0.988994 1.330191 -1.785124 16 1 0 0.792683 2.295882 -0.346697 17 6 0 0.679187 -1.269271 -0.724876 18 1 0 0.792683 -2.295882 -0.346696 19 1 0 0.988994 -1.330192 -1.785123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791075 2.408561 1.403558 0.000000 5 C 2.408561 2.791075 2.432884 1.396501 0.000000 6 C 1.392081 2.442383 2.827745 2.432884 1.403558 7 H 3.434034 2.160146 1.087993 2.166298 3.417672 8 H 3.879802 3.393553 2.158571 1.089542 2.157525 9 H 3.393553 3.879802 3.417796 2.157525 1.089542 10 H 2.160146 3.434034 3.915718 3.417672 2.166298 11 S 2.531121 2.531121 3.729467 4.593733 4.593733 12 O 3.051205 3.051205 3.869431 4.487595 4.487595 13 O 3.793944 3.793944 5.034442 5.997815 5.997815 14 C 1.496021 2.419408 3.715669 4.245423 3.805068 15 H 2.177681 2.920836 4.265246 4.907134 4.512731 16 H 2.185580 3.363996 4.542323 4.821254 4.102692 17 C 2.419408 1.496021 2.574460 3.805068 4.245423 18 H 3.363996 2.185580 2.765566 4.102693 4.821254 19 H 2.920835 2.177681 3.266411 4.512731 4.907134 6 7 8 9 10 6 C 0.000000 7 H 3.915718 0.000000 8 H 3.417796 2.487136 0.000000 9 H 2.158571 4.314054 2.483217 0.000000 10 H 1.087993 5.003677 4.314054 2.487136 0.000000 11 S 3.729467 4.267076 5.561254 5.561254 4.267076 12 O 3.869430 4.388038 5.322725 5.322725 4.388038 13 O 5.034441 5.446557 6.962418 6.962418 5.446556 14 C 2.574460 4.567723 5.326289 4.697404 2.856930 15 H 3.266411 5.039498 5.991597 5.412294 3.476325 16 H 2.765566 5.470121 5.880792 4.814703 2.635625 17 C 3.715669 2.856930 4.697404 5.326289 4.567723 18 H 4.542323 2.635625 4.814703 5.880792 5.470121 19 H 4.265246 3.476326 5.412294 5.991597 5.039498 11 12 13 14 15 11 S 0.000000 12 O 1.445964 0.000000 13 O 1.442492 2.448307 0.000000 14 C 1.812977 2.720687 2.703914 0.000000 15 H 2.442234 3.641187 2.884068 1.106262 0.000000 16 H 2.493469 3.052498 3.196002 1.099924 1.743608 17 C 1.812977 2.720687 2.703915 2.538542 2.824413 18 H 2.493469 3.052499 3.196002 3.586951 3.905896 19 H 2.442234 3.641187 2.884069 2.824413 2.660383 16 17 18 19 16 H 0.000000 17 C 3.586951 0.000000 18 H 4.591765 1.099924 0.000000 19 H 3.905896 1.106262 1.743608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591380 0.7468158 0.6798695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398602208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000627 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801419787805E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043251 0.000176418 0.005486225 2 6 0.002043258 -0.000176404 0.005486230 3 6 0.000409136 -0.000307529 -0.000058845 4 6 -0.001011316 0.000064602 -0.003473157 5 6 -0.001011322 -0.000064609 -0.003473154 6 6 0.000409123 0.000307532 -0.000058848 7 1 -0.000027857 -0.000021699 -0.000138327 8 1 -0.000203896 0.000012957 -0.000540079 9 1 -0.000203896 -0.000012959 -0.000540078 10 1 -0.000027859 0.000021699 -0.000138327 11 16 -0.000219528 0.000000007 -0.008118746 12 8 -0.003251762 -0.000000014 -0.004870958 13 8 -0.001133561 -0.000000026 -0.006446360 14 6 0.001181074 0.002928420 0.006500303 15 1 -0.000136845 0.001106690 0.000628970 16 1 0.000048879 -0.000075149 0.001312929 17 6 0.001181085 -0.002928399 0.006500319 18 1 0.000048881 0.000075152 0.001312931 19 1 -0.000136844 -0.001106689 0.000628972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118746 RMS 0.002479110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017608 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37178 # 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 -0.695087 0.712391 -0.545104 2 6 0 -0.695087 -0.712391 -0.545103 3 6 0 -1.817802 -1.414420 -0.117432 4 6 0 -2.915803 -0.698114 0.384126 5 6 0 -2.915803 0.698114 0.384125 6 6 0 -1.817801 1.414420 -0.117432 7 1 0 -1.825105 -2.502364 -0.115487 8 1 0 -3.766787 -1.241369 0.793819 9 1 0 -3.766787 1.241369 0.793819 10 1 0 -1.825105 2.502364 -0.115488 11 16 0 1.621629 0.000000 0.157537 12 8 0 1.351733 0.000000 1.577833 13 8 0 3.011068 0.000000 -0.228432 14 6 0 0.681012 1.275084 -0.712328 15 1 0 0.985991 1.355738 -1.772398 16 1 0 0.793149 2.295852 -0.316199 17 6 0 0.681012 -1.275085 -0.712328 18 1 0 0.793149 -2.295852 -0.316198 19 1 0 0.985991 -1.355739 -1.772397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790084 2.407333 1.403660 0.000000 5 C 2.407333 2.790084 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 H 3.434554 2.159980 1.087970 2.166692 3.417938 8 H 3.878819 3.392326 2.158442 1.089564 2.157225 9 H 3.392326 3.878819 3.417915 2.157225 1.089564 10 H 2.159980 3.434554 3.916792 3.417938 2.166692 11 S 2.523565 2.523565 3.729059 4.596412 4.596411 12 O 3.033782 3.033782 3.862701 4.485996 4.485996 13 O 3.787264 3.787264 5.032980 5.999199 5.999199 14 C 1.496074 2.423153 3.719060 4.246505 3.804233 15 H 2.178571 2.934184 4.274803 4.908452 4.506335 16 H 2.185084 3.364041 4.541221 4.817739 4.098725 17 C 2.423153 1.496074 2.572428 3.804233 4.246505 18 H 3.364041 2.185084 2.762878 4.098725 4.817739 19 H 2.934184 2.178571 3.256318 4.506335 4.908452 6 7 8 9 10 6 C 0.000000 7 H 3.916792 0.000000 8 H 3.417915 2.487384 0.000000 9 H 2.158442 4.314222 2.482738 0.000000 10 H 1.087970 5.004728 4.314222 2.487384 0.000000 11 S 3.729058 4.268061 5.566048 5.566048 4.268061 12 O 3.862700 4.384229 5.324934 5.324934 4.384228 13 O 5.032980 5.446389 6.966012 6.966012 5.446388 14 C 2.572428 4.572304 5.327658 4.696013 2.853604 15 H 3.256318 5.052976 5.993274 5.402541 3.458664 16 H 2.762877 5.469773 5.876827 4.810103 2.634043 17 C 3.719060 2.853605 4.696013 5.327658 4.572304 18 H 4.541221 2.634044 4.810103 5.876827 5.469773 19 H 4.274803 3.458664 5.402541 5.993275 5.052976 11 12 13 14 15 11 S 0.000000 12 O 1.445713 0.000000 13 O 1.442051 2.452751 0.000000 14 C 1.807558 2.705650 2.699843 0.000000 15 H 2.442685 3.632608 2.884925 1.106013 0.000000 16 H 2.486311 3.028252 3.193400 1.100663 1.743994 17 C 1.807558 2.705650 2.699843 2.550169 2.852716 18 H 2.486311 3.028252 3.193400 3.594590 3.935965 19 H 2.442685 3.632608 2.884925 2.852716 2.711478 16 17 18 19 16 H 0.000000 17 C 3.594590 0.000000 18 H 4.591704 1.100663 0.000000 19 H 3.935965 1.106013 1.743994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680591 0.7482668 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 344.7790288150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000597 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813977479463E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 0.001565034 0.000130396 0.004696964 2 6 0.001565039 -0.000130383 0.004696968 3 6 0.000196575 -0.000192744 0.000148032 4 6 -0.001255326 0.000041588 -0.003347306 5 6 -0.001255332 -0.000041595 -0.003347304 6 6 0.000196563 0.000192746 0.000148029 7 1 -0.000022551 -0.000012928 -0.000078597 8 1 -0.000221255 0.000012727 -0.000536878 9 1 -0.000221256 -0.000012728 -0.000536878 10 1 -0.000022552 0.000012928 -0.000078597 11 16 0.001122238 0.000000007 -0.006081824 12 8 -0.002094978 -0.000000010 -0.003623265 13 8 -0.000558319 -0.000000022 -0.006220976 14 6 0.000656078 0.002692288 0.005437155 15 1 -0.000144671 0.000937634 0.000556249 16 1 -0.000008350 -0.000066990 0.001087406 17 6 0.000656085 -0.002692272 0.005437165 18 1 -0.000008350 0.000066992 0.001087407 19 1 -0.000144670 -0.000937634 0.000556250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220976 RMS 0.002092413 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 = 0.005771486 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61583 # 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 -0.691779 0.712620 -0.534497 2 6 0 -0.691779 -0.712620 -0.534496 3 6 0 -1.817576 -1.414814 -0.116899 4 6 0 -2.919170 -0.697997 0.376105 5 6 0 -2.919170 0.697997 0.376105 6 6 0 -1.817576 1.414814 -0.116900 7 1 0 -1.825754 -2.502739 -0.116978 8 1 0 -3.773706 -1.241154 0.778513 9 1 0 -3.773706 1.241154 0.778513 10 1 0 -1.825753 2.502739 -0.116978 11 16 0 1.623044 0.000000 0.152716 12 8 0 1.349060 0.000000 1.572129 13 8 0 3.010404 0.000000 -0.239533 14 6 0 0.682164 1.280988 -0.699980 15 1 0 0.982423 1.380586 -1.759474 16 1 0 0.792622 2.295817 -0.286676 17 6 0 0.682164 -1.280988 -0.699979 18 1 0 0.792622 -2.295817 -0.286675 19 1 0 0.982423 -1.380587 -1.759473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406384 1.403706 0.000000 5 C 2.406384 2.789320 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829628 2.433215 1.403706 7 H 3.434931 2.159802 1.087956 2.166976 3.418099 8 H 3.878080 3.391403 2.158324 1.089579 2.156959 9 H 3.391403 3.878080 3.417949 2.156959 1.089579 10 H 2.159802 3.434931 3.917561 3.418099 2.166976 11 S 2.517636 2.517636 3.729914 4.600958 4.600958 12 O 3.018397 3.018397 3.857733 4.487256 4.487256 13 O 3.781664 3.781664 5.032507 6.002171 6.002171 14 C 1.496043 2.426845 3.722369 4.247817 3.803609 15 H 2.179380 2.947038 4.283959 4.909545 4.499895 16 H 2.184348 3.363860 4.539905 4.814520 4.095083 17 C 2.426845 1.496043 2.570329 3.803610 4.247817 18 H 3.363860 2.184348 2.760095 4.095084 4.814520 19 H 2.947038 2.179380 3.246416 4.499895 4.909545 6 7 8 9 10 6 C 0.000000 7 H 3.917561 0.000000 8 H 3.417949 2.487573 0.000000 9 H 2.158324 4.314297 2.482308 0.000000 10 H 1.087956 5.005478 4.314297 2.487573 0.000000 11 S 3.729914 4.269736 5.572880 5.572880 4.269735 12 O 3.857732 4.381350 5.330387 5.330386 4.381349 13 O 5.032507 5.446755 6.971443 6.971443 5.446754 14 C 2.570329 4.576694 5.329345 4.694923 2.849950 15 H 3.246416 5.065951 5.994636 5.392734 3.441347 16 H 2.760095 5.469079 5.873342 4.806068 2.632015 17 C 3.722369 2.849950 4.694923 5.329345 4.576694 18 H 4.539905 2.632015 4.806068 5.873342 5.469079 19 H 4.283959 3.441348 5.392734 5.994636 5.065951 11 12 13 14 15 11 S 0.000000 12 O 1.445614 0.000000 13 O 1.441744 2.458085 0.000000 14 C 1.803684 2.692240 2.696969 0.000000 15 H 2.443948 3.624916 2.885991 1.105713 0.000000 16 H 2.480613 3.005920 3.192421 1.101317 1.744364 17 C 1.803684 2.692240 2.696969 2.561976 2.880392 18 H 2.480613 3.005920 3.192422 3.602299 3.964984 19 H 2.443948 3.624916 2.885991 2.880392 2.761173 16 17 18 19 16 H 0.000000 17 C 3.602299 0.000000 18 H 4.591634 1.101317 0.000000 19 H 3.964984 1.105713 1.744364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763145 0.7491872 0.6784553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738426643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739298185E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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=5.36D-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 0.001138791 0.000096923 0.004012130 2 6 0.001138795 -0.000096912 0.004012134 3 6 -0.000008222 -0.000101399 0.000275306 4 6 -0.001466323 0.000027468 -0.003212637 5 6 -0.001466328 -0.000027475 -0.003212637 6 6 -0.000008232 0.000101401 0.000275303 7 1 -0.000020888 -0.000006594 -0.000027851 8 1 -0.000229426 0.000011555 -0.000522743 9 1 -0.000229427 -0.000011556 -0.000522742 10 1 -0.000020890 0.000006594 -0.000027851 11 16 0.001865780 0.000000006 -0.004557104 12 8 -0.000844174 -0.000000007 -0.002622740 13 8 -0.000217421 -0.000000018 -0.005856532 14 6 0.000354483 0.002247016 0.004610429 15 1 -0.000141009 0.000766355 0.000489861 16 1 -0.000029494 -0.000069494 0.000893688 17 6 0.000354486 -0.002247005 0.004610435 18 1 -0.000029493 0.000069495 0.000893689 19 1 -0.000141009 -0.000766354 0.000489862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856532 RMS 0.001791442 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 = 0.006347254 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85987 # 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 -0.689056 0.712805 -0.523987 2 6 0 -0.689056 -0.712805 -0.523987 3 6 0 -1.817858 -1.415057 -0.116028 4 6 0 -2.923589 -0.697891 0.367206 5 6 0 -2.923589 0.697891 0.367206 6 6 0 -1.817858 1.415056 -0.116028 7 1 0 -1.826502 -2.502972 -0.117237 8 1 0 -3.781976 -1.240991 0.761438 9 1 0 -3.781976 1.240992 0.761437 10 1 0 -1.826502 2.502972 -0.117238 11 16 0 1.625250 0.000000 0.148556 12 8 0 1.348616 0.000000 1.567446 13 8 0 3.010176 0.000000 -0.251533 14 6 0 0.682826 1.286500 -0.687801 15 1 0 0.978458 1.403831 -1.746475 16 1 0 0.791618 2.295496 -0.258545 17 6 0 0.682826 -1.286501 -0.687800 18 1 0 0.791618 -2.295496 -0.258544 19 1 0 0.978458 -1.403832 -1.746474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405740 1.403739 0.000000 5 C 2.405740 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 H 3.435179 2.159612 1.087951 2.167165 3.418159 8 H 3.877601 3.390789 2.158241 1.089589 2.156736 9 H 3.390789 3.877601 3.417938 2.156736 1.089589 10 H 2.159612 3.435179 3.918038 3.418159 2.167165 11 S 2.513248 2.513249 3.731941 4.607255 4.607255 12 O 3.005710 3.005710 3.855260 4.492145 4.492145 13 O 3.777121 3.777121 5.032957 6.006618 6.006618 14 C 1.496002 2.430251 3.725420 4.249363 3.803385 15 H 2.180045 2.958924 4.292303 4.910281 4.493547 16 H 2.183521 3.363440 4.538488 4.811932 4.092269 17 C 2.430251 1.496002 2.568438 3.803385 4.249363 18 H 3.363440 2.183521 2.757689 4.092269 4.811932 19 H 2.958924 2.180045 3.236953 4.493548 4.910281 6 7 8 9 10 6 C 0.000000 7 H 3.918038 0.000000 8 H 3.417937 2.487679 0.000000 9 H 2.158241 4.314303 2.481983 0.000000 10 H 1.087951 5.005944 4.314303 2.487679 0.000000 11 S 3.731941 4.272015 5.581557 5.581557 4.272014 12 O 3.855260 4.380001 5.339727 5.339727 4.380001 13 O 5.032957 5.447601 6.978503 6.978502 5.447601 14 C 2.568438 4.580652 5.331319 4.694339 2.846414 15 H 3.236953 5.077925 5.995535 5.383110 3.424956 16 H 2.757689 5.468072 5.870678 4.803135 2.630126 17 C 3.725420 2.846415 4.694340 5.331319 4.580652 18 H 4.538488 2.630127 4.803135 5.870678 5.468072 19 H 4.292303 3.424956 5.383110 5.995535 5.077925 11 12 13 14 15 11 S 0.000000 12 O 1.445606 0.000000 13 O 1.441558 2.463628 0.000000 14 C 1.800760 2.680391 2.694804 0.000000 15 H 2.445449 3.617987 2.886775 1.105421 0.000000 16 H 2.475878 2.985597 3.192389 1.101893 1.744681 17 C 1.800760 2.680391 2.694804 2.573001 2.906213 18 H 2.475879 2.985597 3.192390 3.609265 3.991725 19 H 2.445449 3.617987 2.886775 2.906213 2.807662 16 17 18 19 16 H 0.000000 17 C 3.609265 0.000000 18 H 4.590992 1.101893 0.000000 19 H 3.991725 1.105421 1.744681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842374 0.7495389 0.6772134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290288488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834032944658E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=9.32D-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 0.000780003 0.000072896 0.003446378 2 6 0.000780005 -0.000072886 0.003446382 3 6 -0.000192642 -0.000035144 0.000335399 4 6 -0.001620400 0.000017990 -0.003076895 5 6 -0.001620404 -0.000017995 -0.003076896 6 6 -0.000192652 0.000035145 0.000335396 7 1 -0.000023129 -0.000002148 0.000008488 8 1 -0.000230074 0.000010394 -0.000502844 9 1 -0.000230075 -0.000010395 -0.000502844 10 1 -0.000023131 0.000002149 0.000008488 11 16 0.002233427 0.000000005 -0.003384272 12 8 0.000381460 -0.000000005 -0.001804423 13 8 -0.000040449 -0.000000015 -0.005432713 14 6 0.000165016 0.001768925 0.003942522 15 1 -0.000132113 0.000609582 0.000427231 16 1 -0.000033874 -0.000071383 0.000730422 17 6 0.000165018 -0.001768916 0.003942525 18 1 -0.000033874 0.000071384 0.000730423 19 1 -0.000132113 -0.000609582 0.000427232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432713 RMS 0.001561966 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 = 0.006618573 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10385 # 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 -0.686987 0.712951 -0.513646 2 6 0 -0.686987 -0.712951 -0.513645 3 6 0 -1.818716 -1.415168 -0.114938 4 6 0 -2.929021 -0.697794 0.357504 5 6 0 -2.929021 0.697794 0.357504 6 6 0 -1.818716 1.415168 -0.114939 7 1 0 -1.827485 -2.503087 -0.116448 8 1 0 -3.791440 -1.240887 0.742856 9 1 0 -3.791440 1.240888 0.742856 10 1 0 -1.827484 2.503087 -0.116448 11 16 0 1.628053 0.000000 0.145069 12 8 0 1.350936 0.000000 1.563901 13 8 0 3.010212 0.000000 -0.264177 14 6 0 0.683077 1.291342 -0.675885 15 1 0 0.974208 1.424778 -1.733638 16 1 0 0.790420 2.294816 -0.232284 17 6 0 0.683077 -1.291342 -0.675885 18 1 0 0.790420 -2.294816 -0.232283 19 1 0 0.974208 -1.424779 -1.733637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788516 2.433225 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 H 3.435317 2.159418 1.087955 2.167278 3.418135 8 H 3.877359 3.390449 2.158199 1.089593 2.156559 9 H 3.390449 3.877359 3.417906 2.156559 1.089593 10 H 2.159418 3.435317 3.918265 3.418135 2.167278 11 S 2.510302 2.510302 3.735040 4.615081 4.615080 12 O 2.996270 2.996270 3.855892 4.501149 4.501149 13 O 3.773567 3.773567 5.034234 6.012311 6.012311 14 C 1.495972 2.433226 3.728113 4.251094 3.803609 15 H 2.180515 2.969484 4.299524 4.910538 4.487380 16 H 2.182702 3.362820 4.537107 4.810177 4.090546 17 C 2.433226 1.495972 2.566897 3.803609 4.251094 18 H 3.362820 2.182702 2.755928 4.090546 4.810177 19 H 2.969485 2.180515 3.228112 4.487380 4.910538 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 3.417906 2.487704 0.000000 9 H 2.158199 4.314263 2.481775 0.000000 10 H 1.087955 5.006173 4.314263 2.487704 0.000000 11 S 3.735040 4.274877 5.591785 5.591785 4.274877 12 O 3.855891 4.380797 5.353312 5.353312 4.380796 13 O 5.034234 5.448906 6.986872 6.986872 5.448905 14 C 2.566897 4.584057 5.333508 4.694323 2.843275 15 H 3.228112 5.088508 5.995848 5.373848 3.409917 16 H 2.755928 5.466874 5.869032 4.801573 2.628729 17 C 3.728113 2.843275 4.694323 5.333508 4.584057 18 H 4.537107 2.628729 4.801573 5.869032 5.466874 19 H 4.299524 3.409917 5.373848 5.995848 5.088508 11 12 13 14 15 11 S 0.000000 12 O 1.445641 0.000000 13 O 1.441473 2.468819 0.000000 14 C 1.798474 2.670251 2.693069 0.000000 15 H 2.446844 3.611880 2.886973 1.105171 0.000000 16 H 2.471883 2.967598 3.192910 1.102390 1.744937 17 C 1.798474 2.670251 2.693070 2.582684 2.929319 18 H 2.471883 2.967598 3.192910 3.615084 4.015373 19 H 2.446844 3.611880 2.886974 2.929319 2.849557 16 17 18 19 16 H 0.000000 17 C 3.615084 0.000000 18 H 4.589631 1.102390 0.000000 19 H 4.015373 1.105171 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918925 0.7493133 0.6756501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470597742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842184549715E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=9.12D-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 0.000492218 0.000054973 0.002996238 2 6 0.000492221 -0.000054965 0.002996237 3 6 -0.000348614 0.000008137 0.000342752 4 6 -0.001710872 0.000010851 -0.002943588 5 6 -0.001710874 -0.000010857 -0.002943588 6 6 -0.000348621 -0.000008135 0.000342749 7 1 -0.000028313 0.000000919 0.000029617 8 1 -0.000225166 0.000009585 -0.000480536 9 1 -0.000225167 -0.000009586 -0.000480536 10 1 -0.000028314 -0.000000919 0.000029617 11 16 0.002376424 0.000000003 -0.002471208 12 8 0.001481545 -0.000000003 -0.001140097 13 8 0.000028972 -0.000000012 -0.005012862 14 6 0.000031528 0.001344921 0.003401577 15 1 -0.000121870 0.000476855 0.000368815 16 1 -0.000032377 -0.000068465 0.000597211 17 6 0.000031528 -0.001344913 0.003401578 18 1 -0.000032377 0.000068466 0.000597211 19 1 -0.000121870 -0.000476855 0.000368815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012862 RMS 0.001397336 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 = 0.006471590 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34780 # 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 -0.685582 0.713060 -0.503560 2 6 0 -0.685582 -0.713060 -0.503560 3 6 0 -1.820160 -1.415180 -0.113776 4 6 0 -2.935290 -0.697705 0.347177 5 6 0 -2.935290 0.697705 0.347176 6 6 0 -1.820160 1.415180 -0.113776 7 1 0 -1.828817 -2.503111 -0.114960 8 1 0 -3.801801 -1.240836 0.723185 9 1 0 -3.801801 1.240836 0.723185 10 1 0 -1.828817 2.503111 -0.114960 11 16 0 1.631266 0.000000 0.142268 12 8 0 1.356224 0.000000 1.561553 13 8 0 3.010352 0.000000 -0.277183 14 6 0 0.682950 1.295396 -0.664374 15 1 0 0.969769 1.443028 -1.721222 16 1 0 0.789155 2.293835 -0.208272 17 6 0 0.682950 -1.295396 -0.664373 18 1 0 0.789155 -2.293835 -0.208271 19 1 0 0.969769 -1.443029 -1.721221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433162 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403838 7 H 3.435368 2.159231 1.087966 2.167336 3.418051 8 H 3.877297 3.390320 2.158193 1.089594 2.156424 9 H 3.390320 3.877297 3.417868 2.156424 1.089594 10 H 2.159231 3.435368 3.918301 3.418051 2.167336 11 S 2.508652 2.508652 3.739069 4.624090 4.624090 12 O 2.990338 2.990338 3.859907 4.514266 4.514266 13 O 3.770893 3.770893 5.036198 6.018910 6.018910 14 C 1.495946 2.435700 3.730408 4.252922 3.804225 15 H 2.180765 2.978523 4.305455 4.910244 4.481435 16 H 2.181947 3.362062 4.535885 4.809296 4.089944 17 C 2.435700 1.495946 2.565749 3.804225 4.252922 18 H 3.362062 2.181947 2.754903 4.089944 4.809296 19 H 2.978523 2.180765 3.219994 4.481435 4.910244 6 7 8 9 10 6 C 0.000000 7 H 3.918301 0.000000 8 H 3.417868 2.487668 0.000000 9 H 2.158193 4.314196 2.481672 0.000000 10 H 1.087966 5.006222 4.314196 2.487668 0.000000 11 S 3.739069 4.278306 5.603155 5.603155 4.278306 12 O 3.859907 4.384147 5.371011 5.371011 4.384147 13 O 5.036198 5.450637 6.996130 6.996130 5.450636 14 C 2.565749 4.586881 5.335801 4.694814 2.840669 15 H 3.219994 5.097467 5.995509 5.365061 3.396458 16 H 2.754903 5.465636 5.868422 4.801384 2.627980 17 C 3.730408 2.840669 4.694814 5.335801 4.586881 18 H 4.535885 2.627980 4.801384 5.868422 5.465636 19 H 4.305455 3.396458 5.365061 5.995509 5.097467 11 12 13 14 15 11 S 0.000000 12 O 1.445689 0.000000 13 O 1.441464 2.473276 0.000000 14 C 1.796670 2.661973 2.691611 0.000000 15 H 2.447959 3.606700 2.886444 1.104983 0.000000 16 H 2.468544 2.952207 3.193767 1.102810 1.745139 17 C 1.796670 2.661973 2.691611 2.590792 2.949264 18 H 2.468544 2.952207 3.193767 3.619653 4.035565 19 H 2.447959 3.606700 2.886444 2.949264 2.886057 16 17 18 19 16 H 0.000000 17 C 3.619653 0.000000 18 H 4.587670 1.102810 0.000000 19 H 4.035565 1.104983 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991936 0.7485501 0.6738214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309237711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849502640099E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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=4.87D-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 0.000271426 0.000040982 0.002646775 2 6 0.000271428 -0.000040975 0.002646777 3 6 -0.000472301 0.000033183 0.000313316 4 6 -0.001744874 0.000005179 -0.002814855 5 6 -0.001744876 -0.000005184 -0.002814856 6 6 -0.000472306 -0.000033182 0.000313314 7 1 -0.000034855 0.000002910 0.000038194 8 1 -0.000216798 0.000009052 -0.000457565 9 1 -0.000216798 -0.000009053 -0.000457565 10 1 -0.000034855 -0.000002910 0.000038194 11 16 0.002392946 0.000000003 -0.001765374 12 8 0.002389519 -0.000000002 -0.000620390 13 8 0.000032046 -0.000000010 -0.004638445 14 6 -0.000068042 0.001004836 0.002975859 15 1 -0.000112017 0.000371546 0.000317229 16 1 -0.000029792 -0.000061578 0.000493152 17 6 -0.000068042 -0.001004830 0.002975859 18 1 -0.000029792 0.000061579 0.000493152 19 1 -0.000112017 -0.000371545 0.000317229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638445 RMS 0.001287269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933969 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59177 # 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 -0.684790 0.713134 -0.493810 2 6 0 -0.684790 -0.713134 -0.493809 3 6 0 -1.822137 -1.415128 -0.112678 4 6 0 -2.942143 -0.697626 0.336457 5 6 0 -2.942143 0.697626 0.336457 6 6 0 -1.822137 1.415128 -0.112678 7 1 0 -1.830554 -2.503075 -0.113167 8 1 0 -3.812691 -1.240822 0.702915 9 1 0 -3.812691 1.240823 0.702915 10 1 0 -1.830554 2.503075 -0.113168 11 16 0 1.634717 0.000000 0.140124 12 8 0 1.364295 0.000000 1.560338 13 8 0 3.010466 0.000000 -0.290304 14 6 0 0.682485 1.298679 -0.653355 15 1 0 0.965234 1.458563 -1.709391 16 1 0 0.787863 2.292656 -0.186599 17 6 0 0.682485 -1.298679 -0.653354 18 1 0 0.787863 -2.292656 -0.186597 19 1 0 0.965234 -1.458564 -1.709391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 H 3.435355 2.159063 1.087980 2.167357 3.417935 8 H 3.877352 3.390335 2.158212 1.089590 2.156323 9 H 3.390335 3.877352 3.417831 2.156323 1.089590 10 H 2.159063 3.435355 3.918211 3.417935 2.167357 11 S 2.508096 2.508097 3.743840 4.633884 4.633884 12 O 2.987780 2.987780 3.867159 4.531001 4.531001 13 O 3.768938 3.768938 5.038669 6.026032 6.026032 14 C 1.495914 2.437680 3.732319 4.254749 3.805117 15 H 2.180798 2.986049 4.310108 4.909403 4.475725 16 H 2.181279 3.361229 4.534890 4.809191 4.090312 17 C 2.437680 1.495914 2.564960 3.805117 4.254749 18 H 3.361229 2.181279 2.754564 4.090312 4.809191 19 H 2.986049 2.180798 3.212603 4.475725 4.909403 6 7 8 9 10 6 C 0.000000 7 H 3.918211 0.000000 8 H 3.417831 2.487597 0.000000 9 H 2.158212 4.314119 2.481645 0.000000 10 H 1.087980 5.006150 4.314119 2.487597 0.000000 11 S 3.743840 4.282248 5.615214 5.615214 4.282248 12 O 3.867158 4.390109 5.392216 5.392216 4.390109 13 O 5.038669 5.452727 7.005826 7.005826 5.452727 14 C 2.564960 4.589172 5.338084 4.695681 2.838615 15 H 3.212603 5.104795 5.994536 5.356790 3.384577 16 H 2.754564 5.464479 5.868714 4.802362 2.627884 17 C 3.732319 2.838615 4.695681 5.338084 4.589172 18 H 4.534890 2.627884 4.802363 5.868714 5.464479 19 H 4.310108 3.384577 5.356790 5.994537 5.104795 11 12 13 14 15 11 S 0.000000 12 O 1.445730 0.000000 13 O 1.441510 2.476844 0.000000 14 C 1.795250 2.655535 2.690329 0.000000 15 H 2.448739 3.602469 2.885167 1.104864 0.000000 16 H 2.465802 2.939444 3.194838 1.103158 1.745299 17 C 1.795250 2.655535 2.690329 2.597358 2.966065 18 H 2.465802 2.939444 3.194838 3.623072 4.052407 19 H 2.448739 3.602469 2.885167 2.966065 2.917126 16 17 18 19 16 H 0.000000 17 C 3.623072 0.000000 18 H 4.585312 1.103158 0.000000 19 H 4.052407 1.104864 1.745299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060369 0.7473368 0.6718010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856289134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000400 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243060887E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.000108639 0.000029933 0.002377854 2 6 0.000108640 -0.000029928 0.002377853 3 6 -0.000563799 0.000045794 0.000262651 4 6 -0.001736515 0.000000908 -0.002692508 5 6 -0.001736517 -0.000000913 -0.002692508 6 6 -0.000563803 -0.000045793 0.000262649 7 1 -0.000041275 0.000004033 0.000038325 8 1 -0.000206785 0.000008593 -0.000434888 9 1 -0.000206785 -0.000008594 -0.000434888 10 1 -0.000041275 -0.000004033 0.000038325 11 16 0.002344113 0.000000002 -0.001228611 12 8 0.003082717 -0.000000001 -0.000234367 13 8 -0.000002209 -0.000000009 -0.004327349 14 6 -0.000141627 0.000748998 0.002653355 15 1 -0.000103165 0.000292374 0.000275085 16 1 -0.000027780 -0.000053536 0.000415292 17 6 -0.000141627 -0.000748992 0.002653354 18 1 -0.000027780 0.000053537 0.000415292 19 1 -0.000103165 -0.000292374 0.000275085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327349 RMS 0.001216401 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 = 0.005223963 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83582 # 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 -0.684514 0.713177 -0.484431 2 6 0 -0.684514 -0.713177 -0.484430 3 6 0 -1.824551 -1.415037 -0.111742 4 6 0 -2.949327 -0.697559 0.325559 5 6 0 -2.949327 0.697559 0.325559 6 6 0 -1.824551 1.415037 -0.111743 7 1 0 -1.832686 -2.503002 -0.111387 8 1 0 -3.823777 -1.240834 0.682471 9 1 0 -3.823777 1.240834 0.682470 10 1 0 -1.832686 2.503002 -0.111388 11 16 0 1.638278 0.000000 0.138560 12 8 0 1.374696 0.000000 1.560083 13 8 0 3.010458 0.000000 -0.303383 14 6 0 0.681739 1.301296 -0.642820 15 1 0 0.960691 1.471703 -1.698163 16 1 0 0.786546 2.291363 -0.167033 17 6 0 0.681739 -1.301296 -0.642819 18 1 0 0.786546 -2.291363 -0.167032 19 1 0 0.960691 -1.471704 -1.698162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405349 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 H 3.435297 2.158919 1.087995 2.167356 3.417806 8 H 3.877472 3.390435 2.158246 1.089585 2.156250 9 H 3.390435 3.877472 3.417796 2.156250 1.089585 10 H 2.158919 3.435297 3.918047 3.417806 2.167356 11 S 2.508406 2.508406 3.749155 4.644102 4.644101 12 O 2.988144 2.988144 3.877179 4.550585 4.550585 13 O 3.767522 3.767522 5.041465 6.033341 6.033341 14 C 1.495867 2.439228 3.733898 4.256503 3.806166 15 H 2.180644 2.992248 4.313649 4.908095 4.470234 16 H 2.180695 3.360360 4.534125 4.809684 4.091407 17 C 2.439228 1.495867 2.564463 3.806166 4.256503 18 H 3.360360 2.180695 2.754784 4.091407 4.809684 19 H 2.992248 2.180644 3.205856 4.470234 4.908095 6 7 8 9 10 6 C 0.000000 7 H 3.918047 0.000000 8 H 3.417796 2.487513 0.000000 9 H 2.158246 4.314042 2.481668 0.000000 10 H 1.087995 5.006003 4.314042 2.487513 0.000000 11 S 3.749155 4.286616 5.627570 5.627570 4.286616 12 O 3.877179 4.398424 5.416087 5.416087 4.398424 13 O 5.041465 5.455083 7.015579 7.015579 5.455082 14 C 2.564462 4.591016 5.340270 4.696778 2.837049 15 H 3.205856 5.110684 5.993030 5.349004 3.374076 16 H 2.754784 5.463461 5.869681 4.804201 2.628358 17 C 3.733898 2.837049 4.696778 5.340270 4.591016 18 H 4.534125 2.628358 4.804201 5.869681 5.463461 19 H 4.313649 3.374076 5.349004 5.993030 5.110684 11 12 13 14 15 11 S 0.000000 12 O 1.445753 0.000000 13 O 1.441594 2.479561 0.000000 14 C 1.794127 2.650724 2.689149 0.000000 15 H 2.449201 3.599093 2.883203 1.104808 0.000000 16 H 2.463570 2.929026 3.196048 1.103445 1.745431 17 C 1.794127 2.650724 2.689149 2.602592 2.980115 18 H 2.463570 2.929026 3.196048 3.625543 4.066369 19 H 2.449201 3.599093 2.883204 2.980115 2.943406 16 17 18 19 16 H 0.000000 17 C 3.625543 0.000000 18 H 4.582727 1.103445 0.000000 19 H 4.066369 1.104808 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123765 0.7457838 0.6696620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175614667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588003561E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.000007484 0.000021234 0.002169248 2 6 -0.000007483 -0.000021229 0.002169248 3 6 -0.000626635 0.000051132 0.000203619 4 6 -0.001700032 -0.000002223 -0.002578005 5 6 -0.001700034 0.000002219 -0.002578007 6 6 -0.000626639 -0.000051132 0.000203618 7 1 -0.000046663 0.000004540 0.000033799 8 1 -0.000196293 0.000008092 -0.000413170 9 1 -0.000196293 -0.000008093 -0.000413170 10 1 -0.000046663 -0.000004540 0.000033798 11 16 0.002265569 0.000000001 -0.000827796 12 8 0.003576017 0.000000000 0.000038230 13 8 -0.000055264 -0.000000007 -0.004078457 14 6 -0.000193940 0.000564898 0.002416431 15 1 -0.000095437 0.000235236 0.000243152 16 1 -0.000026675 -0.000046550 0.000358941 17 6 -0.000193940 -0.000564894 0.002416429 18 1 -0.000026675 0.000046551 0.000358940 19 1 -0.000095437 -0.000235236 0.000243152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078457 RMS 0.001169271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583277 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07996 # 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 -0.684643 0.713193 -0.475416 2 6 0 -0.684643 -0.713193 -0.475416 3 6 0 -1.827298 -1.414926 -0.111019 4 6 0 -2.956649 -0.697503 0.314628 5 6 0 -2.956649 0.697503 0.314628 6 6 0 -1.827298 1.414926 -0.111020 7 1 0 -1.835160 -2.502907 -0.109819 8 1 0 -3.834820 -1.240860 0.662131 9 1 0 -3.834820 1.240861 0.662131 10 1 0 -1.835160 2.502907 -0.109820 11 16 0 1.641863 0.000000 0.137475 12 8 0 1.386905 0.000000 1.560572 13 8 0 3.010272 0.000000 -0.316356 14 6 0 0.680774 1.303390 -0.632686 15 1 0 0.956208 1.482940 -1.687436 16 1 0 0.785190 2.290007 -0.149153 17 6 0 0.680774 -1.303390 -0.632686 18 1 0 0.785190 -2.290008 -0.149152 19 1 0 0.956208 -1.482941 -1.687435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829852 2.432893 1.404032 7 H 3.435207 2.158802 1.088010 2.167343 3.417677 8 H 3.877622 3.390584 2.158288 1.089578 2.156199 9 H 3.390584 3.877622 3.417764 2.156199 1.089578 10 H 2.158802 3.435207 3.917841 3.417677 2.167343 11 S 2.509364 2.509364 3.754842 4.654482 4.654482 12 O 2.990853 2.990853 3.889387 4.572236 4.572236 13 O 3.766476 3.766476 5.044428 6.040596 6.040596 14 C 1.495804 2.440432 3.735211 4.258148 3.807276 15 H 2.180342 2.997396 4.316320 4.906428 4.464932 16 H 2.180184 3.359475 4.533551 4.810579 4.092985 17 C 2.440432 1.495804 2.564176 3.807276 4.258148 18 H 3.359475 2.180184 2.755415 4.092985 4.810579 19 H 2.997396 2.180342 3.199627 4.464932 4.906428 6 7 8 9 10 6 C 0.000000 7 H 3.917841 0.000000 8 H 3.417764 2.487430 0.000000 9 H 2.158288 4.313971 2.481721 0.000000 10 H 1.088010 5.005814 4.313971 2.487430 0.000000 11 S 3.754842 4.291315 5.639952 5.639952 4.291315 12 O 3.889387 4.408679 5.441814 5.441814 4.408679 13 O 5.044428 5.457601 7.025130 7.025130 5.457601 14 C 2.564176 4.592517 5.342317 4.697984 2.835869 15 H 3.199627 5.115426 5.991118 5.341630 3.364660 16 H 2.755415 5.462583 5.871091 4.806598 2.629279 17 C 3.735211 2.835869 4.697984 5.342317 4.592517 18 H 4.533550 2.629279 4.806598 5.871091 5.462583 19 H 4.316320 3.364660 5.341630 5.991118 5.115426 11 12 13 14 15 11 S 0.000000 12 O 1.445756 0.000000 13 O 1.441703 2.481569 0.000000 14 C 1.793227 2.647230 2.688019 0.000000 15 H 2.449394 3.596410 2.880650 1.104807 0.000000 16 H 2.461743 2.920506 3.197355 1.103685 1.745542 17 C 1.793227 2.647230 2.688020 2.606780 2.991988 18 H 2.461743 2.920506 3.197355 3.627287 4.078075 19 H 2.449394 3.596410 2.880651 2.991988 2.965880 16 17 18 19 16 H 0.000000 17 C 3.627287 0.000000 18 H 4.580015 1.103685 0.000000 19 H 4.078075 1.104807 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182291 0.7439954 0.6674622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329986421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868650981791E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-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 -0.000088274 0.000014497 0.002004225 2 6 -0.000088274 -0.000014493 0.002004224 3 6 -0.000665956 0.000052787 0.000144786 4 6 -0.001646507 -0.000004486 -0.002472009 5 6 -0.001646508 0.000004483 -0.002472009 6 6 -0.000665959 -0.000052787 0.000144785 7 1 -0.000050678 0.000004684 0.000027302 8 1 -0.000185854 0.000007555 -0.000392866 9 1 -0.000185854 -0.000007556 -0.000392866 10 1 -0.000050678 -0.000004684 0.000027302 11 16 0.002175721 0.000000001 -0.000532684 12 8 0.003904214 0.000000000 0.000221774 13 8 -0.000116364 -0.000000006 -0.003880763 14 6 -0.000229474 0.000436364 0.002245090 15 1 -0.000088704 0.000195164 0.000220277 16 1 -0.000026336 -0.000041426 0.000319033 17 6 -0.000229474 -0.000436360 0.002245088 18 1 -0.000026336 0.000041426 0.000319032 19 1 -0.000088704 -0.000195164 0.000220277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904214 RMS 0.001134471 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 = 0.004116753 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32416 # 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 -0.685077 0.713188 -0.466731 2 6 0 -0.685077 -0.713188 -0.466731 3 6 0 -1.830284 -1.414804 -0.110522 4 6 0 -2.963979 -0.697457 0.303744 5 6 0 -2.963979 0.697457 0.303744 6 6 0 -1.830284 1.414804 -0.110522 7 1 0 -1.837908 -2.502800 -0.108554 8 1 0 -3.845679 -1.240896 0.642041 9 1 0 -3.845679 1.240896 0.642040 10 1 0 -1.837908 2.502800 -0.108555 11 16 0 1.645425 0.000000 0.136767 12 8 0 1.400449 0.000000 1.561602 13 8 0 3.009875 0.000000 -0.329220 14 6 0 0.679647 1.305098 -0.622844 15 1 0 0.951824 1.492778 -1.677063 16 1 0 0.783779 2.288609 -0.132501 17 6 0 0.679647 -1.305098 -0.622843 18 1 0 0.783779 -2.288609 -0.132499 19 1 0 0.951824 -1.492779 -1.677063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394914 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 H 3.435096 2.158707 1.088024 2.167323 3.417553 8 H 3.877786 3.390760 2.158335 1.089571 2.156166 9 H 3.390760 3.877786 3.417734 2.156166 1.089571 10 H 2.158707 3.435096 3.917612 3.417553 2.167323 11 S 2.510794 2.510794 3.760768 4.664861 4.664861 12 O 2.995361 2.995361 3.903244 4.595312 4.595312 13 O 3.765662 3.765662 5.047439 6.047646 6.047645 14 C 1.495727 2.441377 3.736322 4.259671 3.808386 15 H 2.179934 3.001773 4.318358 4.904513 4.459781 16 H 2.179724 3.358576 4.533110 4.811714 4.094846 17 C 2.441377 1.495727 2.564033 3.808386 4.259671 18 H 3.358576 2.179724 2.756328 4.094846 4.811714 19 H 3.001773 2.179934 3.193785 4.459781 4.904513 6 7 8 9 10 6 C 0.000000 7 H 3.917612 0.000000 8 H 3.417734 2.487356 0.000000 9 H 2.158335 4.313907 2.481792 0.000000 10 H 1.088024 5.005599 4.313907 2.487356 0.000000 11 S 3.760768 4.296253 5.652198 5.652198 4.296253 12 O 3.903244 4.420451 5.468755 5.468754 4.420451 13 O 5.047439 5.460192 7.034329 7.034329 5.460191 14 C 2.564033 4.593763 5.344211 4.699215 2.834971 15 H 3.193785 5.119323 5.988928 5.334578 3.356034 16 H 2.756328 5.461814 5.872750 4.809313 2.630530 17 C 3.736322 2.834972 4.699215 5.344211 4.593763 18 H 4.533109 2.630531 4.809313 5.872750 5.461814 19 H 4.318358 3.356034 5.334578 5.988928 5.119323 11 12 13 14 15 11 S 0.000000 12 O 1.445741 0.000000 13 O 1.441828 2.483034 0.000000 14 C 1.792489 2.644738 2.686905 0.000000 15 H 2.449378 3.594246 2.877610 1.104845 0.000000 16 H 2.460218 2.913417 3.198739 1.103891 1.745640 17 C 1.792489 2.644738 2.686905 2.610196 3.002262 18 H 2.460218 2.913416 3.198740 3.628500 4.088130 19 H 2.449378 3.594246 2.877610 3.002262 2.985558 16 17 18 19 16 H 0.000000 17 C 3.628500 0.000000 18 H 4.577219 1.103891 0.000000 19 H 4.088130 1.104845 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236460 0.7420552 0.6652416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371610714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496346667E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000143364 0.000009361 0.001870362 2 6 -0.000143364 -0.000009357 0.001870362 3 6 -0.000687045 0.000052799 0.000090815 4 6 -0.001583462 -0.000006150 -0.002374396 5 6 -0.001583464 0.000006147 -0.002374398 6 6 -0.000687047 -0.000052799 0.000090815 7 1 -0.000053336 0.000004654 0.000020430 8 1 -0.000175673 0.000007031 -0.000374186 9 1 -0.000175673 -0.000007032 -0.000374186 10 1 -0.000053337 -0.000004654 0.000020430 11 16 0.002083107 0.000000001 -0.000317445 12 8 0.004105843 0.000000000 0.000339078 13 8 -0.000179789 -0.000000005 -0.003720987 14 6 -0.000252418 0.000348359 0.002121137 15 1 -0.000082775 0.000167586 0.000204427 16 1 -0.000026506 -0.000038048 0.000291091 17 6 -0.000252418 -0.000348356 0.002121135 18 1 -0.000026506 0.000038049 0.000291091 19 1 -0.000082775 -0.000167586 0.000204427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105843 RMS 0.001105247 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 = 0.003814660 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56842 # 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 -0.685735 0.713166 -0.458330 2 6 0 -0.685735 -0.713166 -0.458329 3 6 0 -1.833437 -1.414676 -0.110240 4 6 0 -2.971240 -0.697419 0.292940 5 6 0 -2.971240 0.697419 0.292940 6 6 0 -1.833437 1.414676 -0.110241 7 1 0 -1.840863 -2.502684 -0.107617 8 1 0 -3.856279 -1.240937 0.622250 9 1 0 -3.856279 1.240937 0.622249 10 1 0 -1.840863 2.502684 -0.107618 11 16 0 1.648939 0.000000 0.136350 12 8 0 1.414963 0.000000 1.563003 13 8 0 3.009250 0.000000 -0.341996 14 6 0 0.678401 1.306535 -0.613185 15 1 0 0.947562 1.501649 -1.666901 16 1 0 0.782300 2.287172 -0.116671 17 6 0 0.678401 -1.306535 -0.613184 18 1 0 0.782300 -2.287172 -0.116669 19 1 0 0.947562 -1.501650 -1.666900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405865 1.404139 0.000000 5 C 2.405865 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 H 3.434969 2.158633 1.088037 2.167298 3.417435 8 H 3.877953 3.390950 2.158383 1.089564 2.156146 9 H 3.390950 3.877953 3.417706 2.156146 1.089564 10 H 2.158633 3.434969 3.917369 3.417435 2.167298 11 S 2.512558 2.512558 3.766837 4.675143 4.675143 12 O 3.001220 3.001220 3.918311 4.619332 4.619332 13 O 3.764977 3.764977 5.050410 6.054403 6.054403 14 C 1.495638 2.442138 3.737282 4.261077 3.809457 15 H 2.179452 3.005613 4.319966 4.902437 4.454747 16 H 2.179301 3.357661 4.532748 4.812965 4.096847 17 C 2.442138 1.495638 2.563977 3.809457 4.261077 18 H 3.357661 2.179301 2.757421 4.096847 4.812964 19 H 3.005613 2.179452 3.188215 4.454747 4.902437 6 7 8 9 10 6 C 0.000000 7 H 3.917369 0.000000 8 H 3.417706 2.487291 0.000000 9 H 2.158383 4.313851 2.481874 0.000000 10 H 1.088037 5.005369 4.313851 2.487291 0.000000 11 S 3.766837 4.301356 5.664225 5.664225 4.301356 12 O 3.918310 4.433374 5.496447 5.496447 4.433374 13 O 5.050410 5.462779 7.043095 7.043095 5.462779 14 C 2.563977 4.594828 5.345955 4.700417 2.834266 15 H 3.188215 5.122633 5.986558 5.327764 3.347947 16 H 2.757421 5.461116 5.874519 4.812174 2.632016 17 C 3.737282 2.834266 4.700417 5.345955 4.594828 18 H 4.532748 2.632017 4.812174 5.874519 5.461116 19 H 4.319966 3.347947 5.327764 5.986558 5.122633 11 12 13 14 15 11 S 0.000000 12 O 1.445712 0.000000 13 O 1.441965 2.484104 0.000000 14 C 1.791864 2.642981 2.685783 0.000000 15 H 2.449203 3.592450 2.874175 1.104914 0.000000 16 H 2.458910 2.907356 3.200193 1.104070 1.745730 17 C 1.791865 2.642981 2.685784 2.613070 3.011423 18 H 2.458910 2.907356 3.200193 3.629332 4.097036 19 H 2.449203 3.592450 2.874175 3.011423 3.003300 16 17 18 19 16 H 0.000000 17 C 3.629332 0.000000 18 H 4.574344 1.104070 0.000000 19 H 4.097036 1.104914 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286878 0.7400248 0.6630258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339980344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880158904424E-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 -0.000180167 0.000005504 0.001758936 2 6 -0.000180167 -0.000005501 0.001758936 3 6 -0.000694466 0.000052162 0.000043665 4 6 -0.001515728 -0.000007377 -0.002284536 5 6 -0.001515729 0.000007375 -0.002284536 6 6 -0.000694468 -0.000052162 0.000043664 7 1 -0.000054819 0.000004552 0.000014001 8 1 -0.000165826 0.000006556 -0.000357131 9 1 -0.000165826 -0.000006557 -0.000357131 10 1 -0.000054819 -0.000004552 0.000014000 11 16 0.001991326 0.000000001 -0.000161348 12 8 0.004214623 0.000000000 0.000408686 13 8 -0.000242530 -0.000000005 -0.003587524 14 6 -0.000266267 0.000288796 0.002030010 15 1 -0.000077490 0.000148831 0.000193594 16 1 -0.000026945 -0.000036004 0.000271556 17 6 -0.000266267 -0.000288793 0.002030008 18 1 -0.000026945 0.000036004 0.000271556 19 1 -0.000077490 -0.000148831 0.000193594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214623 RMS 0.001078174 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 = 0.003630775 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81269 # 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 -0.686555 0.713130 -0.450168 2 6 0 -0.686555 -0.713130 -0.450167 3 6 0 -1.836700 -1.414544 -0.110156 4 6 0 -2.978387 -0.697389 0.282226 5 6 0 -2.978387 0.697389 0.282225 6 6 0 -1.836700 1.414544 -0.110156 7 1 0 -1.843968 -2.502564 -0.106996 8 1 0 -3.866589 -1.240981 0.602759 9 1 0 -3.866589 1.240981 0.602759 10 1 0 -1.843968 2.502564 -0.106997 11 16 0 1.652393 0.000000 0.136153 12 8 0 1.430174 0.000000 1.564646 13 8 0 3.008390 0.000000 -0.354713 14 6 0 0.677069 1.307787 -0.603623 15 1 0 0.943428 1.509888 -1.656828 16 1 0 0.780747 2.285692 -0.101346 17 6 0 0.677069 -1.307787 -0.603622 18 1 0 0.780747 -2.285692 -0.101344 19 1 0 0.943428 -1.509889 -1.656828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 H 3.434830 2.158575 1.088049 2.167269 3.417324 8 H 3.878120 3.391149 2.158430 1.089558 2.156137 9 H 3.391149 3.878120 3.417676 2.156137 1.089558 10 H 2.158575 3.434830 3.917116 3.417324 2.167269 11 S 2.514559 2.514559 3.772979 4.685276 4.685276 12 O 3.008084 3.008084 3.934255 4.643960 4.643960 13 O 3.764344 3.764344 5.053280 6.060820 6.060820 14 C 1.495539 2.442770 3.738132 4.262372 3.810469 15 H 2.178921 3.009100 4.321297 4.900269 4.449799 16 H 2.178900 3.356722 4.532422 4.814248 4.098892 17 C 2.442770 1.495539 2.563970 3.810469 4.262372 18 H 3.356722 2.178900 2.758623 4.098892 4.814248 19 H 3.009100 2.178921 3.182828 4.449799 4.900269 6 7 8 9 10 6 C 0.000000 7 H 3.917116 0.000000 8 H 3.417676 2.487235 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005128 4.313801 2.487235 0.000000 11 S 3.772979 4.306564 5.675995 5.675995 4.306564 12 O 3.934255 4.447159 5.524577 5.524577 4.447159 13 O 5.053280 5.465307 7.051392 7.051392 5.465306 14 C 2.563970 4.595763 5.347560 4.701558 2.833683 15 H 3.182828 5.125556 5.984085 5.321119 3.340204 16 H 2.758623 5.460454 5.876301 4.815071 2.633665 17 C 3.738132 2.833683 4.701558 5.347560 4.595763 18 H 4.532422 2.633665 4.815071 5.876301 5.460454 19 H 4.321297 3.340204 5.321119 5.984085 5.125556 11 12 13 14 15 11 S 0.000000 12 O 1.445674 0.000000 13 O 1.442109 2.484896 0.000000 14 C 1.791321 2.641753 2.684645 0.000000 15 H 2.448913 3.590902 2.870424 1.105004 0.000000 16 H 2.457755 2.902011 3.201715 1.104233 1.745813 17 C 1.791321 2.641753 2.684645 2.615574 3.019848 18 H 2.457755 2.902011 3.201715 3.629893 4.105170 19 H 2.448913 3.590902 2.870424 3.019848 3.019776 16 17 18 19 16 H 0.000000 17 C 3.629893 0.000000 18 H 4.571384 1.104233 0.000000 19 H 4.105170 1.105004 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334105 0.7379473 0.6608308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263565560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657357276E-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=3.75D-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 -0.000204126 0.000002634 0.001663940 2 6 -0.000204126 -0.000002632 0.001663940 3 6 -0.000691932 0.000051303 0.000003755 4 6 -0.001446266 -0.000008340 -0.002201529 5 6 -0.001446267 0.000008338 -0.002201530 6 6 -0.000691933 -0.000051302 0.000003755 7 1 -0.000055349 0.000004438 0.000008349 8 1 -0.000156366 0.000006143 -0.000341597 9 1 -0.000156366 -0.000006143 -0.000341597 10 1 -0.000055349 -0.000004438 0.000008349 11 16 0.001901879 0.000000000 -0.000048574 12 8 0.004257016 0.000000000 0.000444582 13 8 -0.000303098 -0.000000004 -0.003471507 14 6 -0.000273640 0.000248755 0.001960903 15 1 -0.000072723 0.000136117 0.000186179 16 1 -0.000027495 -0.000034908 0.000257752 17 6 -0.000273640 -0.000248753 0.001960902 18 1 -0.000027495 0.000034908 0.000257751 19 1 -0.000072723 -0.000136117 0.000186179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257016 RMS 0.001051727 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 = 0.003529144 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05698 # 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 -0.687495 0.713083 -0.442206 2 6 0 -0.687494 -0.713083 -0.442205 3 6 0 -1.840030 -1.414409 -0.110246 4 6 0 -2.985396 -0.697366 0.271595 5 6 0 -2.985396 0.697366 0.271594 6 6 0 -1.840030 1.414409 -0.110246 7 1 0 -1.847176 -2.502440 -0.106661 8 1 0 -3.876599 -1.241027 0.583546 9 1 0 -3.876599 1.241027 0.583545 10 1 0 -1.847176 2.502440 -0.106662 11 16 0 1.655783 0.000000 0.136123 12 8 0 1.445887 0.000000 1.566435 13 8 0 3.007293 0.000000 -0.367393 14 6 0 0.675675 1.308917 -0.594091 15 1 0 0.939422 1.517737 -1.646753 16 1 0 0.779116 2.284162 -0.086292 17 6 0 0.675675 -1.308917 -0.594091 18 1 0 0.779116 -2.284162 -0.086291 19 1 0 0.939422 -1.517738 -1.646752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 H 3.434682 2.158530 1.088061 2.167237 3.417218 8 H 3.878285 3.391353 2.158476 1.089552 2.156136 9 H 3.391353 3.878285 3.417645 2.156136 1.089552 10 H 2.158530 3.434682 3.916857 3.417218 2.167237 11 S 2.516724 2.516724 3.779148 4.695233 4.695233 12 O 3.015699 3.015699 3.950830 4.668961 4.668961 13 O 3.763713 3.763713 5.056008 6.066872 6.066872 14 C 1.495433 2.443314 3.738901 4.263569 3.811410 15 H 2.178362 3.012366 4.322463 4.898054 4.444914 16 H 2.178511 3.355756 4.532100 4.815511 4.100921 17 C 2.443314 1.495433 2.563983 3.811410 4.263569 18 H 3.355756 2.178511 2.759886 4.100921 4.815511 19 H 3.012366 2.178362 3.177559 4.444914 4.898054 6 7 8 9 10 6 C 0.000000 7 H 3.916857 0.000000 8 H 3.417645 2.487188 0.000000 9 H 2.158476 4.313756 2.482054 0.000000 10 H 1.088061 5.004880 4.313756 2.487188 0.000000 11 S 3.779148 4.311830 5.687493 5.687493 4.311829 12 O 3.950830 4.461583 5.552934 5.552934 4.461583 13 O 5.056008 5.467729 7.059206 7.059206 5.467729 14 C 2.563983 4.596609 5.349041 4.702620 2.833173 15 H 3.177559 5.128239 5.981560 5.314588 3.332664 16 H 2.759886 5.459797 5.878037 4.817935 2.635427 17 C 3.738901 2.833173 4.702620 5.349041 4.596609 18 H 4.532100 2.635427 4.817935 5.878037 5.459797 19 H 4.322463 3.332664 5.314588 5.981560 5.128240 11 12 13 14 15 11 S 0.000000 12 O 1.445630 0.000000 13 O 1.442258 2.485494 0.000000 14 C 1.790834 2.640902 2.683485 0.000000 15 H 2.448540 3.589514 2.866422 1.105108 0.000000 16 H 2.456707 2.897151 3.203308 1.104384 1.745893 17 C 1.790834 2.640902 2.683485 2.617834 3.027810 18 H 2.456707 2.897151 3.203308 3.630258 4.112806 19 H 2.448540 3.589514 2.866423 3.027810 3.035475 16 17 18 19 16 H 0.000000 17 C 3.630258 0.000000 18 H 4.568324 1.104384 0.000000 19 H 4.112806 1.105108 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378613 0.7358522 0.6586661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162450216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002100992E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-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 -0.000219092 0.000000530 0.001581221 2 6 -0.000219092 -0.000000528 0.001581221 3 6 -0.000682252 0.000050385 -0.000029323 4 6 -0.001376936 -0.000009096 -0.002124446 5 6 -0.001376937 0.000009094 -0.002124446 6 6 -0.000682254 -0.000050385 -0.000029324 7 1 -0.000055142 0.000004325 0.000003573 8 1 -0.000147311 0.000005794 -0.000327408 9 1 -0.000147311 -0.000005794 -0.000327408 10 1 -0.000055143 -0.000004325 0.000003573 11 16 0.001815289 0.000000000 0.000032714 12 8 0.004252644 0.000000000 0.000456956 13 8 -0.000360616 -0.000000003 -0.003366717 14 6 -0.000276482 0.000221830 0.001906139 15 1 -0.000068404 0.000127463 0.000181015 16 1 -0.000028039 -0.000034456 0.000247753 17 6 -0.000276482 -0.000221827 0.001906137 18 1 -0.000028039 0.000034457 0.000247753 19 1 -0.000068404 -0.000127463 0.000181015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252644 RMS 0.001025328 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 = 0.003483980 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30128 # 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 -0.688520 0.713027 -0.434410 2 6 0 -0.688520 -0.713027 -0.434410 3 6 0 -1.843397 -1.414271 -0.110487 4 6 0 -2.992254 -0.697347 0.261038 5 6 0 -2.992254 0.697347 0.261038 6 6 0 -1.843397 1.414271 -0.110488 7 1 0 -1.850450 -2.502313 -0.106577 8 1 0 -3.886311 -1.241074 0.564577 9 1 0 -3.886311 1.241074 0.564576 10 1 0 -1.850450 2.502313 -0.106578 11 16 0 1.659105 0.000000 0.136221 12 8 0 1.461963 0.000000 1.568299 13 8 0 3.005956 0.000000 -0.380053 14 6 0 0.674236 1.309969 -0.584545 15 1 0 0.935539 1.525371 -1.636610 16 1 0 0.777411 2.282574 -0.071345 17 6 0 0.674236 -1.309970 -0.584544 18 1 0 0.777411 -2.282574 -0.071344 19 1 0 0.935539 -1.525372 -1.636609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 H 3.434526 2.158495 1.088072 2.167201 3.417117 8 H 3.878447 3.391559 2.158520 1.089546 2.156143 9 H 3.391559 3.878447 3.417612 2.156143 1.089546 10 H 2.158495 3.434526 3.916593 3.417117 2.167201 11 S 2.519002 2.519002 3.785307 4.704999 4.704999 12 O 3.023877 3.023877 3.967858 4.694175 4.694175 13 O 3.763046 3.763046 5.058562 6.072546 6.072546 14 C 1.495321 2.443800 3.739611 4.264679 3.812279 15 H 2.177786 3.015506 4.323544 4.895825 4.440073 16 H 2.178129 3.354757 4.531758 4.816719 4.102901 17 C 2.443800 1.495321 2.563998 3.812279 4.264679 18 H 3.354757 2.178129 2.761179 4.102901 4.816719 19 H 3.015506 2.177786 3.172361 4.440073 4.895825 6 7 8 9 10 6 C 0.000000 7 H 3.916593 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158520 4.313714 2.482148 0.000000 10 H 1.088072 5.004627 4.313714 2.487147 0.000000 11 S 3.785307 4.317117 5.698718 5.698718 4.317117 12 O 3.967857 4.476479 5.581376 5.581376 4.476479 13 O 5.058562 5.470013 7.066536 7.066536 5.470013 14 C 2.563998 4.597390 5.350411 4.703596 2.832698 15 H 3.172361 5.130787 5.979020 5.308133 3.325229 16 H 2.761179 5.459125 5.879693 4.820728 2.637267 17 C 3.739611 2.832698 4.703596 5.350411 4.597390 18 H 4.531758 2.637267 4.820728 5.879693 5.459125 19 H 4.323544 3.325229 5.308133 5.979020 5.130787 11 12 13 14 15 11 S 0.000000 12 O 1.445584 0.000000 13 O 1.442410 2.485958 0.000000 14 C 1.790388 2.640316 2.682304 0.000000 15 H 2.448108 3.588220 2.862223 1.105223 0.000000 16 H 2.455731 2.892610 3.204974 1.104527 1.745971 17 C 1.790388 2.640316 2.682304 2.619939 3.035503 18 H 2.455731 2.892609 3.204974 3.630480 4.120134 19 H 2.448108 3.588220 2.862223 3.035503 3.050742 16 17 18 19 16 H 0.000000 17 C 3.630480 0.000000 18 H 4.565148 1.104527 0.000000 19 H 4.120134 1.105223 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420778 0.7337597 0.6565376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050662186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199352263E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=5.17D-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 -0.000227781 -0.000000980 0.001507871 2 6 -0.000227780 0.000000982 0.001507871 3 6 -0.000667547 0.000049460 -0.000056315 4 6 -0.001308849 -0.000009691 -0.002052396 5 6 -0.001308850 0.000009689 -0.002052397 6 6 -0.000667548 -0.000049460 -0.000056315 7 1 -0.000054383 0.000004221 -0.000000362 8 1 -0.000138670 0.000005504 -0.000314380 9 1 -0.000138670 -0.000005504 -0.000314381 10 1 -0.000054383 -0.000004221 -0.000000362 11 16 0.001731749 0.000000000 0.000091144 12 8 0.004215650 0.000000000 0.000453085 13 8 -0.000414639 -0.000000003 -0.003268949 14 6 -0.000276164 0.000203581 0.001860437 15 1 -0.000064477 0.000121472 0.000177296 16 1 -0.000028509 -0.000034437 0.000240211 17 6 -0.000276164 -0.000203579 0.001860436 18 1 -0.000028509 0.000034437 0.000240211 19 1 -0.000064477 -0.000121472 0.000177296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215650 RMS 0.000998832 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 = 0.003479527 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54558 # 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 -0.689608 0.712964 -0.426755 2 6 0 -0.689608 -0.712965 -0.426754 3 6 0 -1.846776 -1.414132 -0.110861 4 6 0 -2.998956 -0.697334 0.250545 5 6 0 -2.998956 0.697334 0.250545 6 6 0 -1.846776 1.414132 -0.110861 7 1 0 -1.853761 -2.502185 -0.106710 8 1 0 -3.895733 -1.241122 0.545820 9 1 0 -3.895733 1.241122 0.545819 10 1 0 -1.853761 2.502185 -0.106711 11 16 0 1.662360 0.000000 0.136416 12 8 0 1.478305 0.000000 1.570187 13 8 0 3.004382 0.000000 -0.392702 14 6 0 0.672765 1.310974 -0.574952 15 1 0 0.931772 1.532907 -1.626354 16 1 0 0.775632 2.280923 -0.056394 17 6 0 0.672765 -1.310974 -0.574951 18 1 0 0.775632 -2.280923 -0.056393 19 1 0 0.931772 -1.532907 -1.626354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828264 2.432369 1.404255 7 H 3.434365 2.158469 1.088083 2.167162 3.417019 8 H 3.878606 3.391767 2.158561 1.089541 2.156155 9 H 3.391767 3.878606 3.417576 2.156155 1.089541 10 H 2.158469 3.434365 3.916325 3.417019 2.167162 11 S 2.521355 2.521355 3.791431 4.714570 4.714570 12 O 3.032481 3.032481 3.985204 4.719491 4.719491 13 O 3.762319 3.762319 5.060923 6.077838 6.077838 14 C 1.495205 2.444248 3.740277 4.265710 3.813074 15 H 2.177204 3.018584 4.324591 4.893602 4.435263 16 H 2.177749 3.353723 4.531382 4.817856 4.104812 17 C 2.444248 1.495205 2.564002 3.813074 4.265710 18 H 3.353723 2.177749 2.762484 4.104812 4.817856 19 H 3.018584 2.177204 3.167200 4.435263 4.893603 6 7 8 9 10 6 C 0.000000 7 H 3.916325 0.000000 8 H 3.417576 2.487112 0.000000 9 H 2.158561 4.313674 2.482243 0.000000 10 H 1.088083 5.004369 4.313674 2.487112 0.000000 11 S 3.791431 4.322400 5.709675 5.709675 4.322400 12 O 3.985204 4.491722 5.609812 5.609812 4.491722 13 O 5.060923 5.472136 7.073386 7.073386 5.472136 14 C 2.564002 4.598126 5.351681 4.704484 2.832236 15 H 3.167200 5.133271 5.976485 5.301724 3.317832 16 H 2.762484 5.458421 5.881251 4.823432 2.639166 17 C 3.740277 2.832236 4.704484 5.351681 4.598126 18 H 4.531382 2.639166 4.823432 5.881250 5.458420 19 H 4.324591 3.317832 5.301724 5.976485 5.133271 11 12 13 14 15 11 S 0.000000 12 O 1.445536 0.000000 13 O 1.442564 2.486331 0.000000 14 C 1.789971 2.639917 2.681102 0.000000 15 H 2.447635 3.586973 2.857869 1.105345 0.000000 16 H 2.454805 2.888273 3.206717 1.104665 1.746048 17 C 1.789971 2.639917 2.681102 2.621948 3.043056 18 H 2.454805 2.888273 3.206718 3.630593 4.127281 19 H 2.447635 3.586973 2.857869 3.043056 3.065814 16 17 18 19 16 H 0.000000 17 C 3.630593 0.000000 18 H 4.561845 1.104665 0.000000 19 H 4.127281 1.105345 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460896 0.7316833 0.6544490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937956151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253239783E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -0.000232080 -0.000002048 0.001441804 2 6 -0.000232080 0.000002050 0.001441804 3 6 -0.000649410 0.000048545 -0.000078058 4 6 -0.001242642 -0.000010176 -0.001984592 5 6 -0.001242643 0.000010174 -0.001984592 6 6 -0.000649411 -0.000048544 -0.000078059 7 1 -0.000053221 0.000004125 -0.000003545 8 1 -0.000130437 0.000005263 -0.000302342 9 1 -0.000130437 -0.000005263 -0.000302342 10 1 -0.000053221 -0.000004125 -0.000003546 11 16 0.001651313 0.000000000 0.000132973 12 8 0.004156064 0.000000000 0.000438110 13 8 -0.000464960 -0.000000003 -0.003175473 14 6 -0.000273650 0.000190976 0.001820252 15 1 -0.000060897 0.000117187 0.000174476 16 1 -0.000028871 -0.000034705 0.000234203 17 6 -0.000273650 -0.000190974 0.001820251 18 1 -0.000028871 0.000034705 0.000234203 19 1 -0.000060897 -0.000117187 0.000174476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156064 RMS 0.000972265 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 = 0.003506271 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78988 # 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 -0.690743 0.712896 -0.419218 2 6 0 -0.690743 -0.712896 -0.419217 3 6 0 -1.850152 -1.413992 -0.111347 4 6 0 -3.005500 -0.697323 0.240105 5 6 0 -3.005500 0.697324 0.240104 6 6 0 -1.850152 1.413992 -0.111348 7 1 0 -1.857085 -2.502054 -0.107027 8 1 0 -3.904874 -1.241169 0.527244 9 1 0 -3.904874 1.241169 0.527244 10 1 0 -1.857085 2.502054 -0.107028 11 16 0 1.665547 0.000000 0.136685 12 8 0 1.494840 0.000000 1.572059 13 8 0 3.002572 0.000000 -0.405346 14 6 0 0.671268 1.311951 -0.565292 15 1 0 0.928113 1.540423 -1.615957 16 1 0 0.773786 2.279201 -0.041364 17 6 0 0.671268 -1.311952 -0.565291 18 1 0 0.773786 -2.279201 -0.041363 19 1 0 0.928113 -1.540424 -1.615956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 H 3.434199 2.158449 1.088093 2.167120 3.416925 8 H 3.878762 3.391976 2.158599 1.089537 2.156172 9 H 3.391976 3.878762 3.417537 2.156172 1.089537 10 H 2.158449 3.434199 3.916054 3.416925 2.167120 11 S 2.523757 2.523757 3.797503 4.723943 4.723943 12 O 3.041411 3.041411 4.002775 4.744832 4.744832 13 O 3.761515 3.761515 5.063076 6.082746 6.082746 14 C 1.495085 2.444672 3.740908 4.266670 3.813798 15 H 2.176621 3.021644 4.325642 4.891399 4.430473 16 H 2.177368 3.352651 4.530963 4.818914 4.106649 17 C 2.444672 1.495085 2.563989 3.813798 4.266670 18 H 3.352651 2.177368 2.763791 4.106649 4.818914 19 H 3.021644 2.176621 3.162055 4.430473 4.891399 6 7 8 9 10 6 C 0.000000 7 H 3.916054 0.000000 8 H 3.417537 2.487080 0.000000 9 H 2.158599 4.313636 2.482338 0.000000 10 H 1.088093 5.004109 4.313636 2.487080 0.000000 11 S 3.797503 4.327656 5.720369 5.720369 4.327656 12 O 4.002775 4.507218 5.638178 5.638178 4.507218 13 O 5.063076 5.474079 7.079763 7.079762 5.474079 14 C 2.563989 4.598828 5.352862 4.705287 2.831770 15 H 3.162055 5.135740 5.973971 5.295340 3.310427 16 H 2.763791 5.457674 5.882702 4.826043 2.641110 17 C 3.740908 2.831770 4.705287 5.352862 4.598828 18 H 4.530963 2.641110 4.826043 5.882702 5.457674 19 H 4.325642 3.310427 5.295340 5.973971 5.135740 11 12 13 14 15 11 S 0.000000 12 O 1.445489 0.000000 13 O 1.442718 2.486642 0.000000 14 C 1.789575 2.639650 2.679884 0.000000 15 H 2.447135 3.585740 2.853396 1.105471 0.000000 16 H 2.453915 2.884062 3.208540 1.104800 1.746125 17 C 1.789575 2.639650 2.679884 2.623903 3.050559 18 H 2.453915 2.884062 3.208540 3.630618 4.134331 19 H 2.447135 3.585740 2.853396 3.050559 3.080848 16 17 18 19 16 H 0.000000 17 C 3.630618 0.000000 18 H 4.558403 1.104800 0.000000 19 H 4.134332 1.105471 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499197 0.7296321 0.6524022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831095711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906166841647E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-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 -0.000233322 -0.000002763 0.001381504 2 6 -0.000233322 0.000002764 0.001381504 3 6 -0.000628980 0.000047637 -0.000095382 4 6 -0.001178667 -0.000010559 -0.001920350 5 6 -0.001178668 0.000010558 -0.001920351 6 6 -0.000628981 -0.000047637 -0.000095383 7 1 -0.000051774 0.000004035 -0.000006084 8 1 -0.000122601 0.000005065 -0.000291139 9 1 -0.000122601 -0.000005065 -0.000291139 10 1 -0.000051774 -0.000004035 -0.000006084 11 16 0.001573958 0.000000000 0.000162717 12 8 0.004080943 0.000000000 0.000415654 13 8 -0.000511512 -0.000000002 -0.003084579 14 6 -0.000269616 0.000181970 0.001783257 15 1 -0.000057623 0.000113959 0.000172190 16 1 -0.000029111 -0.000035157 0.000229110 17 6 -0.000269616 -0.000181969 0.001783256 18 1 -0.000029111 0.000035157 0.000229110 19 1 -0.000057623 -0.000113958 0.000172190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080943 RMS 0.000945710 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 = 0.003555840 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03418 # 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 -0.691912 0.712824 -0.411781 2 6 0 -0.691912 -0.712824 -0.411781 3 6 0 -1.853511 -1.413850 -0.111931 4 6 0 -3.011886 -0.697317 0.229708 5 6 0 -3.011886 0.697317 0.229708 6 6 0 -1.853511 1.413850 -0.111931 7 1 0 -1.860407 -2.501923 -0.107501 8 1 0 -3.913745 -1.241216 0.508823 9 1 0 -3.913745 1.241216 0.508823 10 1 0 -1.860407 2.501923 -0.107502 11 16 0 1.668667 0.000000 0.137013 12 8 0 1.511520 0.000000 1.573889 13 8 0 3.000529 0.000000 -0.417985 14 6 0 0.669754 1.312914 -0.555553 15 1 0 0.924553 1.547973 -1.605399 16 1 0 0.771878 2.277406 -0.026209 17 6 0 0.669754 -1.312914 -0.555552 18 1 0 0.771878 -2.277406 -0.026208 19 1 0 0.924553 -1.547974 -1.605398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 H 3.434030 2.158435 1.088104 2.167076 3.416833 8 H 3.878916 3.392184 2.158634 1.089532 2.156192 9 H 3.392184 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434030 3.915782 3.416833 2.167076 11 S 2.526189 2.526189 3.803510 4.733120 4.733120 12 O 3.050592 3.050593 4.020497 4.770144 4.770144 13 O 3.760622 3.760622 5.065013 6.087273 6.087273 14 C 1.494963 2.445081 3.741512 4.267568 3.814456 15 H 2.176042 3.024713 4.326718 4.889222 4.425696 16 H 2.176985 3.351540 4.530495 4.819890 4.108411 17 C 2.445081 1.494963 2.563954 3.814456 4.267568 18 H 3.351540 2.176985 2.765094 4.108411 4.819890 19 H 3.024713 2.176042 3.156909 4.425696 4.889222 6 7 8 9 10 6 C 0.000000 7 H 3.915782 0.000000 8 H 3.417495 2.487053 0.000000 9 H 2.158634 4.313600 2.482433 0.000000 10 H 1.088104 5.003846 4.313600 2.487053 0.000000 11 S 3.803510 4.332871 5.730810 5.730810 4.332871 12 O 4.020497 4.522895 5.666434 5.666434 4.522895 13 O 5.065013 5.475831 7.085674 7.085674 5.475831 14 C 2.563954 4.599505 5.353965 4.706007 2.831291 15 H 3.156909 5.138225 5.971485 5.288965 3.302986 16 H 2.765094 5.456878 5.884048 4.828561 2.643093 17 C 3.741512 2.831291 4.706007 5.353965 4.599505 18 H 4.530495 2.643093 4.828561 5.884048 5.456878 19 H 4.326718 3.302986 5.288965 5.971485 5.138225 11 12 13 14 15 11 S 0.000000 12 O 1.445444 0.000000 13 O 1.442872 2.486908 0.000000 14 C 1.789195 2.639476 2.678653 0.000000 15 H 2.446615 3.584497 2.848833 1.105600 0.000000 16 H 2.453049 2.879923 3.210444 1.104933 1.746202 17 C 1.789195 2.639476 2.678653 2.625829 3.058068 18 H 2.453049 2.879923 3.210444 3.630569 4.141337 19 H 2.446615 3.584497 2.848833 3.058068 3.095947 16 17 18 19 16 H 0.000000 17 C 3.630569 0.000000 18 H 4.554811 1.104933 0.000000 19 H 4.141337 1.105600 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535865 0.7276120 0.6503982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734754914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910942698092E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.000232424 -0.000003211 0.001325836 2 6 -0.000232424 0.000003212 0.001325836 3 6 -0.000607104 0.000046738 -0.000109026 4 6 -0.001117078 -0.000010868 -0.001859106 5 6 -0.001117078 0.000010867 -0.001859106 6 6 -0.000607105 -0.000046738 -0.000109026 7 1 -0.000050132 0.000003951 -0.000008082 8 1 -0.000115143 0.000004900 -0.000280639 9 1 -0.000115143 -0.000004900 -0.000280639 10 1 -0.000050132 -0.000003951 -0.000008082 11 16 0.001499619 0.000000000 0.000183627 12 8 0.003995230 0.000000000 0.000388260 13 8 -0.000554335 -0.000000002 -0.002995237 14 6 -0.000264528 0.000175205 0.001747962 15 1 -0.000054619 0.000111359 0.000170201 16 1 -0.000029228 -0.000035726 0.000224530 17 6 -0.000264528 -0.000175204 0.001747961 18 1 -0.000029228 0.000035726 0.000224529 19 1 -0.000054619 -0.000111359 0.000170201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995230 RMS 0.000919254 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 = 0.003627772 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27848 # 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 -0.693107 0.712748 -0.404431 2 6 0 -0.693107 -0.712748 -0.404430 3 6 0 -1.856845 -1.413708 -0.112599 4 6 0 -3.018116 -0.697313 0.219347 5 6 0 -3.018116 0.697313 0.219347 6 6 0 -1.856845 1.413708 -0.112599 7 1 0 -1.863713 -2.501791 -0.108108 8 1 0 -3.922355 -1.241263 0.490534 9 1 0 -3.922355 1.241263 0.490533 10 1 0 -1.863713 2.501791 -0.108109 11 16 0 1.671722 0.000000 0.137386 12 8 0 1.528306 0.000000 1.575655 13 8 0 2.998256 0.000000 -0.430619 14 6 0 0.668227 1.313871 -0.545728 15 1 0 0.921085 1.555588 -1.594669 16 1 0 0.769912 2.275531 -0.010900 17 6 0 0.668227 -1.313871 -0.545727 18 1 0 0.769912 -2.275531 -0.010899 19 1 0 0.921085 -1.555588 -1.594668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879067 3.392393 2.158666 1.089528 2.156216 9 H 3.392393 3.879067 3.417451 2.156216 1.089528 10 H 2.158425 3.433859 3.915507 3.416744 2.167029 11 S 2.528635 2.528635 3.809442 4.742104 4.742104 12 O 3.059971 3.059971 4.038318 4.795390 4.795390 13 O 3.759635 3.759635 5.066726 6.091423 6.091423 14 C 1.494839 2.445482 3.742095 4.268410 3.815050 15 H 2.175468 3.027810 4.327833 4.887077 4.420927 16 H 2.176599 3.350389 4.529976 4.820785 4.110103 17 C 2.445482 1.494839 2.563894 3.815050 4.268410 18 H 3.350389 2.176599 2.766394 4.110103 4.820785 19 H 3.027810 2.175468 3.151754 4.420927 4.887077 6 7 8 9 10 6 C 0.000000 7 H 3.915507 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158666 4.313564 2.482526 0.000000 10 H 1.088114 5.003582 4.313564 2.487028 0.000000 11 S 3.809442 4.338033 5.741006 5.741005 4.338033 12 O 4.038318 4.538701 5.694552 5.694552 4.538701 13 O 5.066725 5.477382 7.091129 7.091129 5.477382 14 C 2.563894 4.600164 5.354996 4.706649 2.830792 15 H 3.151754 5.140747 5.969033 5.282592 3.295491 16 H 2.766394 5.456028 5.885291 4.830995 2.645113 17 C 3.742095 2.830792 4.706649 5.354996 4.600164 18 H 4.529976 2.645113 4.830995 5.885291 5.456028 19 H 4.327833 3.295491 5.282592 5.969033 5.140747 11 12 13 14 15 11 S 0.000000 12 O 1.445401 0.000000 13 O 1.443025 2.487144 0.000000 14 C 1.788828 2.639366 2.677413 0.000000 15 H 2.446083 3.583228 2.844205 1.105731 0.000000 16 H 2.452202 2.875823 3.212432 1.105066 1.746280 17 C 1.788828 2.639366 2.677413 2.627742 3.065617 18 H 2.452202 2.875823 3.212432 3.630453 4.148331 19 H 2.446083 3.583228 2.844205 3.065617 3.111176 16 17 18 19 16 H 0.000000 17 C 3.630453 0.000000 18 H 4.551063 1.105066 0.000000 19 H 4.148331 1.105731 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571044 0.7256269 0.6484374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652156289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915583066960E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=4.54D-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 -0.000003455 0.001273942 2 6 -0.000230026 0.000003456 0.001273942 3 6 -0.000584385 0.000045845 -0.000119642 4 6 -0.001057914 -0.000011115 -0.001800386 5 6 -0.001057914 0.000011114 -0.001800387 6 6 -0.000584386 -0.000045845 -0.000119642 7 1 -0.000048361 0.000003871 -0.000009635 8 1 -0.000108042 0.000004763 -0.000270730 9 1 -0.000108042 -0.000004763 -0.000270730 10 1 -0.000048361 -0.000003871 -0.000009635 11 16 0.001428202 0.000000000 0.000198037 12 8 0.003902381 0.000000000 0.000357729 13 8 -0.000593523 -0.000000002 -0.002906872 14 6 -0.000258718 0.000169793 0.001713445 15 1 -0.000051852 0.000109110 0.000168357 16 1 -0.000029231 -0.000036363 0.000220204 17 6 -0.000258718 -0.000169792 0.001713444 18 1 -0.000029231 0.000036363 0.000220203 19 1 -0.000051852 -0.000109110 0.000168357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902381 RMS 0.000892975 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 = 0.003716944 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52279 # 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 0.712669 -0.397156 2 6 0 -0.694321 -0.712670 -0.397155 3 6 0 -1.860145 -1.413565 -0.113340 4 6 0 -3.024191 -0.697311 0.209015 5 6 0 -3.024191 0.697311 0.209015 6 6 0 -1.860145 1.413565 -0.113340 7 1 0 -1.866992 -2.501658 -0.108827 8 1 0 -3.930712 -1.241309 0.472356 9 1 0 -3.930712 1.241309 0.472356 10 1 0 -1.866992 2.501658 -0.108828 11 16 0 1.674713 0.000000 0.137796 12 8 0 1.545173 0.000000 1.577340 13 8 0 2.995754 0.000000 -0.443245 14 6 0 0.666689 1.314827 -0.535813 15 1 0 0.917702 1.563287 -1.583761 16 1 0 0.767895 2.273575 0.004578 17 6 0 0.666689 -1.314827 -0.535813 18 1 0 0.767895 -2.273575 0.004579 19 1 0 0.917702 -1.563287 -1.583760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789943 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 H 3.433685 2.158419 1.088124 2.166980 3.416656 8 H 3.879216 3.392601 2.158695 1.089524 2.156242 9 H 3.392601 3.879216 3.417404 2.156242 1.089524 10 H 2.158419 3.433685 3.915232 3.416656 2.166980 11 S 2.531085 2.531085 3.815292 4.750896 4.750896 12 O 3.069505 3.069505 4.056199 4.820544 4.820544 13 O 3.758547 3.758547 5.068211 6.095197 6.095197 14 C 1.494713 2.445877 3.742659 4.269200 3.815586 15 H 2.174902 3.030945 4.328997 4.884964 4.416161 16 H 2.176210 3.349197 4.529404 4.821605 4.111729 17 C 2.445877 1.494713 2.563810 3.815586 4.269200 18 H 3.349197 2.176210 2.767691 4.111729 4.821605 19 H 3.030945 2.174902 3.146583 4.416161 4.884964 6 7 8 9 10 6 C 0.000000 7 H 3.915232 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482618 0.000000 10 H 1.088124 5.003317 4.313528 2.487005 0.000000 11 S 3.815292 4.343132 5.750963 5.750963 4.343132 12 O 4.056199 4.554594 5.722513 5.722513 4.554594 13 O 5.068211 5.478726 7.096134 7.096134 5.478726 14 C 2.563810 4.600806 5.355963 4.707219 2.830270 15 H 3.146583 5.143319 5.966615 5.276211 3.287931 16 H 2.767691 5.455121 5.886436 4.833353 2.647171 17 C 3.742659 2.830270 4.707219 5.355963 4.600806 18 H 4.529404 2.647171 4.833353 5.886436 5.455121 19 H 4.328997 3.287931 5.276211 5.966615 5.143319 11 12 13 14 15 11 S 0.000000 12 O 1.445361 0.000000 13 O 1.443177 2.487359 0.000000 14 C 1.788471 2.639302 2.676169 0.000000 15 H 2.445545 3.581919 2.839533 1.105864 0.000000 16 H 2.451368 2.871738 3.214506 1.105198 1.746360 17 C 1.788471 2.639302 2.676169 2.629653 3.073230 18 H 2.451368 2.871738 3.214506 3.630274 4.155330 19 H 2.445545 3.581919 2.839533 3.073230 3.126574 16 17 18 19 16 H 0.000000 17 C 3.630274 0.000000 18 H 4.547149 1.105198 0.000000 19 H 4.155330 1.105864 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604848 0.7236791 0.6465199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585512331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920090053785E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-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=1.58D-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 -0.000226560 -0.000003558 0.001225159 2 6 -0.000226560 0.000003559 0.001225159 3 6 -0.000561276 0.000044961 -0.000127774 4 6 -0.001001131 -0.000011332 -0.001743812 5 6 -0.001001132 0.000011331 -0.001743812 6 6 -0.000561277 -0.000044961 -0.000127774 7 1 -0.000046514 0.000003794 -0.000010826 8 1 -0.000101277 0.000004648 -0.000261320 9 1 -0.000101277 -0.000004648 -0.000261320 10 1 -0.000046514 -0.000003794 -0.000010826 11 16 0.001359596 0.000000000 0.000207632 12 8 0.003804811 0.000000000 0.000325330 13 8 -0.000629215 -0.000000001 -0.002819190 14 6 -0.000252417 0.000165159 0.001679152 15 1 -0.000049292 0.000107035 0.000166562 16 1 -0.000029128 -0.000037033 0.000215974 17 6 -0.000252417 -0.000165157 0.001679151 18 1 -0.000029128 0.000037033 0.000215974 19 1 -0.000049292 -0.000107035 0.000166562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804811 RMS 0.000866932 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 = 0.003821631 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76709 # 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 0.712589 -0.389947 2 6 0 -0.695549 -0.712589 -0.389946 3 6 0 -1.863406 -1.413423 -0.114145 4 6 0 -3.030114 -0.697312 0.198708 5 6 0 -3.030114 0.697312 0.198707 6 6 0 -1.863406 1.413423 -0.114145 7 1 0 -1.870238 -2.501526 -0.109641 8 1 0 -3.938826 -1.241355 0.454275 9 1 0 -3.938826 1.241355 0.454275 10 1 0 -1.870238 2.501526 -0.109642 11 16 0 1.677640 0.000000 0.138234 12 8 0 1.562099 0.000000 1.578933 13 8 0 2.993028 0.000000 -0.455860 14 6 0 0.665144 1.315784 -0.525808 15 1 0 0.914397 1.571081 -1.572672 16 1 0 0.765830 2.271533 0.020234 17 6 0 0.665144 -1.315784 -0.525807 18 1 0 0.765830 -2.271533 0.020235 19 1 0 0.914397 -1.571082 -1.572672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 H 3.433511 2.158416 1.088134 2.166929 3.416571 8 H 3.879362 3.392809 2.158721 1.089521 2.156270 9 H 3.392809 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433511 3.914957 3.416571 2.166929 11 S 2.533532 2.533532 3.821055 4.759501 4.759501 12 O 3.079163 3.079163 4.074109 4.845585 4.845585 13 O 3.757356 3.757356 5.069466 6.098602 6.098602 14 C 1.494587 2.446271 3.743207 4.269943 3.816067 15 H 2.174345 3.034125 4.330214 4.882884 4.411397 16 H 2.175818 3.347963 4.528779 4.822353 4.113298 17 C 2.446271 1.494587 2.563702 3.816067 4.269943 18 H 3.347963 2.175818 2.768988 4.113298 4.822353 19 H 3.034125 2.174345 3.141392 4.411397 4.882884 6 7 8 9 10 6 C 0.000000 7 H 3.914957 0.000000 8 H 3.417355 2.486984 0.000000 9 H 2.158721 4.313492 2.482709 0.000000 10 H 1.088134 5.003051 4.313492 2.486984 0.000000 11 S 3.821055 4.348161 5.760688 5.760688 4.348161 12 O 4.074109 4.570542 5.750304 5.750304 4.570542 13 O 5.069466 5.479858 7.100698 7.100698 5.479858 14 C 2.563702 4.601436 5.356871 4.707722 2.829724 15 H 3.141392 5.145947 5.964234 5.269821 3.280301 16 H 2.768988 5.454155 5.887492 4.835644 2.649268 17 C 3.743207 2.829724 4.707722 5.356871 4.601436 18 H 4.528779 2.649268 4.835644 5.887492 5.454155 19 H 4.330214 3.280301 5.269821 5.964234 5.145947 11 12 13 14 15 11 S 0.000000 12 O 1.445324 0.000000 13 O 1.443327 2.487556 0.000000 14 C 1.788124 2.639270 2.674925 0.000000 15 H 2.445002 3.580563 2.834832 1.105997 0.000000 16 H 2.450547 2.867655 3.216665 1.105330 1.746441 17 C 1.788124 2.639270 2.674925 2.631568 3.080916 18 H 2.450547 2.867655 3.216665 3.630033 4.162344 19 H 2.445002 3.580563 2.834832 3.080916 3.142163 16 17 18 19 16 H 0.000000 17 C 3.630033 0.000000 18 H 4.543065 1.105330 0.000000 19 H 4.162344 1.105997 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637373 0.7217702 0.6446454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536341152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924465679983E-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=7.09D-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=9.88D-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 -0.000222395 -0.000003462 0.001178980 2 6 -0.000222394 0.000003463 0.001178980 3 6 -0.000537976 0.000044082 -0.000133902 4 6 -0.000946717 -0.000011430 -0.001689067 5 6 -0.000946718 0.000011429 -0.001689067 6 6 -0.000537976 -0.000044082 -0.000133903 7 1 -0.000044624 0.000003719 -0.000011721 8 1 -0.000094825 0.000004551 -0.000252329 9 1 -0.000094826 -0.000004551 -0.000252329 10 1 -0.000044624 -0.000003719 -0.000011721 11 16 0.001293675 0.000000000 0.000213653 12 8 0.003704217 0.000000000 0.000291956 13 8 -0.000661568 -0.000000001 -0.002732087 14 6 -0.000245778 0.000160942 0.001644775 15 1 -0.000046912 0.000105024 0.000164758 16 1 -0.000028934 -0.000037715 0.000211745 17 6 -0.000245778 -0.000160941 0.001644775 18 1 -0.000028934 0.000037715 0.000211745 19 1 -0.000046912 -0.000105024 0.000164758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704217 RMS 0.000841174 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 = 0.003939949 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01139 # 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 0.712506 -0.382796 2 6 0 -0.696788 -0.712506 -0.382796 3 6 0 -1.866624 -1.413280 -0.115006 4 6 0 -3.035887 -0.697314 0.188419 5 6 0 -3.035887 0.697314 0.188419 6 6 0 -1.866624 1.413280 -0.115006 7 1 0 -1.873443 -2.501393 -0.110538 8 1 0 -3.946703 -1.241399 0.436278 9 1 0 -3.946703 1.241400 0.436277 10 1 0 -1.873443 2.501393 -0.110539 11 16 0 1.680504 0.000000 0.138697 12 8 0 1.579071 0.000000 1.580423 13 8 0 2.990078 0.000000 -0.468458 14 6 0 0.663594 1.316744 -0.515712 15 1 0 0.911165 1.578976 -1.561401 16 1 0 0.763723 2.269402 0.036070 17 6 0 0.663594 -1.316745 -0.515711 18 1 0 0.763723 -2.269402 0.036071 19 1 0 0.911165 -1.578977 -1.561400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 H 3.433335 2.158416 1.088144 2.166876 3.416486 8 H 3.879507 3.393015 2.158745 1.089517 2.156300 9 H 3.393015 3.879507 3.417303 2.156300 1.089517 10 H 2.158416 3.433335 3.914681 3.416486 2.166876 11 S 2.535969 2.535969 3.826727 4.767920 4.767920 12 O 3.088920 3.088920 4.092023 4.870499 4.870499 13 O 3.756060 3.756060 5.070488 6.101639 6.101639 14 C 1.494460 2.446664 3.743742 4.270643 3.816498 15 H 2.173797 3.037353 4.331486 4.880839 4.406633 16 H 2.175424 3.346688 4.528101 4.823034 4.114816 17 C 2.446664 1.494460 2.563570 3.816498 4.270643 18 H 3.346688 2.175424 2.770288 4.114816 4.823034 19 H 3.037353 2.173797 3.136180 4.406633 4.880839 6 7 8 9 10 6 C 0.000000 7 H 3.914681 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002786 4.313457 2.486965 0.000000 11 S 3.826727 4.353117 5.770189 5.770189 4.353117 12 O 4.092023 4.586521 5.777916 5.777916 4.586521 13 O 5.070488 5.480777 7.104826 7.104826 5.480777 14 C 2.563570 4.602054 5.357725 4.708162 2.829154 15 H 3.136180 5.148637 5.961889 5.263417 3.272598 16 H 2.770288 5.453130 5.888464 4.837878 2.651407 17 C 3.743742 2.829155 4.708162 5.357725 4.602054 18 H 4.528101 2.651407 4.837878 5.888464 5.453130 19 H 4.331486 3.272598 5.263417 5.961889 5.148637 11 12 13 14 15 11 S 0.000000 12 O 1.445290 0.000000 13 O 1.443476 2.487742 0.000000 14 C 1.787784 2.639260 2.673683 0.000000 15 H 2.444459 3.579151 2.830118 1.106130 0.000000 16 H 2.449736 2.863565 3.218912 1.105462 1.746523 17 C 1.787784 2.639260 2.673683 2.633489 3.088682 18 H 2.449736 2.863565 3.218912 3.629730 4.169373 19 H 2.444459 3.579151 2.830118 3.088682 3.157953 16 17 18 19 16 H 0.000000 17 C 3.629730 0.000000 18 H 4.538805 1.105462 0.000000 19 H 4.169373 1.106130 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668693 0.7199010 0.6428136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505680086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928711920533E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-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 -0.000217664 -0.000003331 0.001134992 2 6 -0.000217664 0.000003331 0.001134992 3 6 -0.000514850 0.000043211 -0.000138370 4 6 -0.000894503 -0.000011554 -0.001635917 5 6 -0.000894503 0.000011553 -0.001635917 6 6 -0.000514851 -0.000043211 -0.000138371 7 1 -0.000042720 0.000003646 -0.000012380 8 1 -0.000088671 0.000004467 -0.000243698 9 1 -0.000088671 -0.000004468 -0.000243698 10 1 -0.000042720 -0.000003646 -0.000012380 11 16 0.001230319 0.000000000 0.000216982 12 8 0.003601791 0.000000000 0.000258255 13 8 -0.000690752 -0.000000001 -0.002645556 14 6 -0.000238920 0.000156918 0.001610154 15 1 -0.000044688 0.000103012 0.000162914 16 1 -0.000028662 -0.000038392 0.000207464 17 6 -0.000238920 -0.000156917 0.001610154 18 1 -0.000028662 0.000038392 0.000207464 19 1 -0.000044688 -0.000103012 0.000162914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601791 RMS 0.000815732 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 = 0.004071754 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25570 # 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 0.712422 -0.375698 2 6 0 -0.698035 -0.712422 -0.375698 3 6 0 -1.869797 -1.413137 -0.115916 4 6 0 -3.041512 -0.697318 0.178147 5 6 0 -3.041512 0.697318 0.178147 6 6 0 -1.869797 1.413137 -0.115917 7 1 0 -1.876604 -2.501261 -0.111504 8 1 0 -3.954348 -1.241443 0.418353 9 1 0 -3.954348 1.241443 0.418353 10 1 0 -1.876604 2.501261 -0.111505 11 16 0 1.683306 0.000000 0.139178 12 8 0 1.596075 0.000000 1.581804 13 8 0 2.986908 0.000000 -0.481038 14 6 0 0.662039 1.317708 -0.505526 15 1 0 0.908001 1.586974 -1.549947 16 1 0 0.761577 2.267181 0.052087 17 6 0 0.662039 -1.317708 -0.505525 18 1 0 0.761577 -2.267181 0.052088 19 1 0 0.908001 -1.586975 -1.549946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 H 3.433159 2.158418 1.088154 2.166822 3.416404 8 H 3.879649 3.393221 2.158767 1.089514 2.156331 9 H 3.393221 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433159 3.914406 3.416404 2.166822 11 S 2.538391 2.538391 3.832306 4.776157 4.776157 12 O 3.098758 3.098758 4.109925 4.895276 4.895276 13 O 3.754657 3.754657 5.071277 6.104312 6.104312 14 C 1.494333 2.447057 3.744263 4.271304 3.816882 15 H 2.173259 3.040631 4.332814 4.878827 4.401869 16 H 2.175027 3.345370 4.527372 4.823654 4.116290 17 C 2.447057 1.494333 2.563415 3.816882 4.271304 18 H 3.345370 2.175027 2.771596 4.116290 4.823654 19 H 3.040631 2.173259 3.130946 4.401869 4.878827 6 7 8 9 10 6 C 0.000000 7 H 3.914406 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088154 5.002521 4.313421 2.486947 0.000000 11 S 3.832306 4.357994 5.779469 5.779469 4.357994 12 O 4.109925 4.602511 5.805342 5.805342 4.602511 13 O 5.071277 5.481479 7.108524 7.108524 5.481479 14 C 2.563415 4.602661 5.358530 4.708545 2.828561 15 H 3.130946 5.151389 5.959579 5.256998 3.264822 16 H 2.771596 5.452045 5.889358 4.840066 2.653593 17 C 3.744263 2.828561 4.708545 5.358530 4.602661 18 H 4.527372 2.653593 4.840066 5.889358 5.452045 19 H 4.332814 3.264822 5.256998 5.959579 5.151389 11 12 13 14 15 11 S 0.000000 12 O 1.445260 0.000000 13 O 1.443622 2.487917 0.000000 14 C 1.787452 2.639265 2.672446 0.000000 15 H 2.443917 3.577680 2.825404 1.106263 0.000000 16 H 2.448934 2.859463 3.221247 1.105594 1.746607 17 C 1.787452 2.639265 2.672446 2.635417 3.096529 18 H 2.448934 2.859463 3.221247 3.629362 4.176418 19 H 2.443917 3.577680 2.825404 3.096529 3.173948 16 17 18 19 16 H 0.000000 17 C 3.629362 0.000000 18 H 4.534362 1.105594 0.000000 19 H 4.176418 1.106263 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698874 0.7180720 0.6410242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494245698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830725421E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-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 -0.000212547 -0.000003142 0.001092880 2 6 -0.000212547 0.000003143 0.001092880 3 6 -0.000492004 0.000042347 -0.000141500 4 6 -0.000844417 -0.000011677 -0.001584157 5 6 -0.000844417 0.000011676 -0.001584157 6 6 -0.000492004 -0.000042347 -0.000141501 7 1 -0.000040820 0.000003575 -0.000012850 8 1 -0.000082795 0.000004395 -0.000235376 9 1 -0.000082795 -0.000004395 -0.000235376 10 1 -0.000040820 -0.000003575 -0.000012850 11 16 0.001169409 0.000000000 0.000218275 12 8 0.003498380 0.000000000 0.000224696 13 8 -0.000716924 -0.000000001 -0.002559655 14 6 -0.000231925 0.000152961 0.001575230 15 1 -0.000042602 0.000100963 0.000161011 16 1 -0.000028322 -0.000039054 0.000203106 17 6 -0.000231925 -0.000152960 0.001575229 18 1 -0.000028322 0.000039054 0.000203106 19 1 -0.000042602 -0.000100962 0.000161010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498380 RMS 0.000790634 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 = 0.004216088 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50000 # 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 0.712337 -0.368648 2 6 0 -0.699288 -0.712337 -0.368648 3 6 0 -1.872921 -1.412995 -0.116872 4 6 0 -3.046991 -0.697324 0.167889 5 6 0 -3.046991 0.697324 0.167889 6 6 0 -1.872921 1.412995 -0.116872 7 1 0 -1.879717 -2.501129 -0.112531 8 1 0 -3.961767 -1.241487 0.400493 9 1 0 -3.961767 1.241487 0.400492 10 1 0 -1.879717 2.501129 -0.112532 11 16 0 1.686047 0.000000 0.139676 12 8 0 1.613104 0.000000 1.583068 13 8 0 2.983518 0.000000 -0.493593 14 6 0 0.660482 1.318676 -0.495251 15 1 0 0.904901 1.595074 -1.538311 16 1 0 0.759395 2.264866 0.068282 17 6 0 0.660482 -1.318676 -0.495250 18 1 0 0.759395 -2.264866 0.068283 19 1 0 0.904901 -1.595075 -1.538310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 H 3.432983 2.158422 1.088163 2.166766 3.416323 8 H 3.879790 3.393426 2.158786 1.089510 2.156364 9 H 3.393426 3.879790 3.417194 2.156364 1.089510 10 H 2.158422 3.432983 3.914132 3.416323 2.166766 11 S 2.540796 2.540796 3.837789 4.784214 4.784214 12 O 3.108662 3.108662 4.127799 4.919906 4.919906 13 O 3.753145 3.753145 5.071832 6.106624 6.106624 14 C 1.494205 2.447451 3.744773 4.271927 3.817222 15 H 2.172731 3.043958 4.334197 4.876849 4.397104 16 H 2.174629 3.344010 4.526592 4.824217 4.117728 17 C 2.447451 1.494205 2.563240 3.817222 4.271927 18 H 3.344010 2.174629 2.772914 4.117728 4.824217 19 H 3.043958 2.172731 3.125690 4.397104 4.876849 6 7 8 9 10 6 C 0.000000 7 H 3.914132 0.000000 8 H 3.417194 2.486930 0.000000 9 H 2.158786 4.313385 2.482973 0.000000 10 H 1.088163 5.002257 4.313385 2.486930 0.000000 11 S 3.837789 4.362789 5.788533 5.788533 4.362789 12 O 4.127799 4.618496 5.832577 5.832577 4.618496 13 O 5.071832 5.481963 7.111798 7.111798 5.481963 14 C 2.563240 4.603259 5.359288 4.708874 2.827946 15 H 3.125690 5.154204 5.957306 5.250566 3.256974 16 H 2.772914 5.450900 5.890182 4.842214 2.655829 17 C 3.744773 2.827946 4.708874 5.359288 4.603259 18 H 4.526592 2.655829 4.842214 5.890182 5.450900 19 H 4.334197 3.256974 5.250566 5.957306 5.154204 11 12 13 14 15 11 S 0.000000 12 O 1.445234 0.000000 13 O 1.443767 2.488083 0.000000 14 C 1.787126 2.639281 2.671218 0.000000 15 H 2.443377 3.576145 2.820699 1.106396 0.000000 16 H 2.448142 2.855348 3.223670 1.105726 1.746692 17 C 1.787126 2.639281 2.671218 2.637351 3.104457 18 H 2.448142 2.855348 3.223670 3.628929 4.183474 19 H 2.443377 3.576145 2.820699 3.104457 3.190148 16 17 18 19 16 H 0.000000 17 C 3.628929 0.000000 18 H 4.529732 1.105726 0.000000 19 H 4.183474 1.106396 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727966 0.7162834 0.6392765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502526220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824032171E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000207137 -0.000002936 0.001052391 2 6 -0.000207137 0.000002937 0.001052391 3 6 -0.000469567 0.000041492 -0.000143533 4 6 -0.000796354 -0.000011804 -0.001533639 5 6 -0.000796354 0.000011803 -0.001533638 6 6 -0.000469567 -0.000041492 -0.000143534 7 1 -0.000038939 0.000003504 -0.000013168 8 1 -0.000077183 0.000004332 -0.000227323 9 1 -0.000077183 -0.000004332 -0.000227323 10 1 -0.000038940 -0.000003505 -0.000013168 11 16 0.001110834 0.000000000 0.000218020 12 8 0.003394594 0.000000000 0.000191620 13 8 -0.000740240 -0.000000001 -0.002474473 14 6 -0.000224852 0.000149001 0.001539992 15 1 -0.000040636 0.000098854 0.000159040 16 1 -0.000027926 -0.000039694 0.000198657 17 6 -0.000224852 -0.000149000 0.001539991 18 1 -0.000027926 0.000039694 0.000198657 19 1 -0.000040636 -0.000098853 0.000159040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394594 RMS 0.000765897 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 = 0.004372490 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74430 # 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 0.712251 -0.361642 2 6 0 -0.700545 -0.712251 -0.361642 3 6 0 -1.875995 -1.412854 -0.117868 4 6 0 -3.052325 -0.697331 0.157643 5 6 0 -3.052325 0.697331 0.157642 6 6 0 -1.875995 1.412854 -0.117868 7 1 0 -1.882779 -2.500997 -0.113612 8 1 0 -3.968964 -1.241529 0.382691 9 1 0 -3.968964 1.241529 0.382691 10 1 0 -1.882779 2.500997 -0.113613 11 16 0 1.688727 0.000000 0.140187 12 8 0 1.630149 0.000000 1.584211 13 8 0 2.979912 0.000000 -0.506122 14 6 0 0.658922 1.319646 -0.484889 15 1 0 0.901862 1.603274 -1.526492 16 1 0 0.757180 2.262455 0.084652 17 6 0 0.658922 -1.319646 -0.484888 18 1 0 0.757180 -2.262455 0.084653 19 1 0 0.901862 -1.603275 -1.526492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 H 3.432806 2.158427 1.088173 2.166709 3.416243 8 H 3.879929 3.393630 2.158803 1.089507 2.156398 9 H 3.393630 3.879929 3.417137 2.156398 1.089507 10 H 2.158427 3.432806 3.913859 3.416243 2.166709 11 S 2.543179 2.543179 3.843175 4.792092 4.792092 12 O 3.118618 3.118618 4.145633 4.944383 4.944383 13 O 3.751525 3.751525 5.072152 6.108578 6.108578 14 C 1.494079 2.447845 3.745272 4.272516 3.817522 15 H 2.172213 3.047334 4.335636 4.874904 4.392338 16 H 2.174230 3.342607 4.525762 4.824727 4.119134 17 C 2.447845 1.494079 2.563044 3.817522 4.272516 18 H 3.342607 2.174230 2.774247 4.119134 4.824727 19 H 3.047334 2.172213 3.120412 4.392338 4.874904 6 7 8 9 10 6 C 0.000000 7 H 3.913859 0.000000 8 H 3.417137 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001994 4.313350 2.486915 0.000000 11 S 3.843175 4.367500 5.797385 5.797385 4.367500 12 O 4.145633 4.634464 5.859617 5.859617 4.634464 13 O 5.072152 5.482227 7.114651 7.114651 5.482227 14 C 2.563044 4.603847 5.360004 4.709154 2.827310 15 H 3.120412 5.157083 5.955068 5.244119 3.249055 16 H 2.774247 5.449695 5.890940 4.844333 2.658119 17 C 3.745272 2.827310 4.709154 5.360004 4.603847 18 H 4.525762 2.658119 4.844333 5.890940 5.449695 19 H 4.335636 3.249055 5.244119 5.955068 5.157083 11 12 13 14 15 11 S 0.000000 12 O 1.445211 0.000000 13 O 1.443909 2.488242 0.000000 14 C 1.786808 2.639302 2.670001 0.000000 15 H 2.442840 3.574544 2.816014 1.106528 0.000000 16 H 2.447359 2.851219 3.226182 1.105857 1.746779 17 C 1.786808 2.639302 2.670001 2.639292 3.112463 18 H 2.447359 2.851219 3.226182 3.628426 4.190535 19 H 2.442840 3.574544 2.816014 3.112463 3.206550 16 17 18 19 16 H 0.000000 17 C 3.628426 0.000000 18 H 4.524910 1.105857 0.000000 19 H 4.190535 1.106528 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756015 0.7145352 0.6375703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530860051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940693773492E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=7.49D-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=7.94D-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 -0.000201583 -0.000002588 0.001013350 2 6 -0.000201583 0.000002589 0.001013350 3 6 -0.000447462 0.000040643 -0.000144709 4 6 -0.000750301 -0.000011813 -0.001484216 5 6 -0.000750301 0.000011812 -0.001484217 6 6 -0.000447462 -0.000040643 -0.000144709 7 1 -0.000037087 0.000003435 -0.000013365 8 1 -0.000071821 0.000004275 -0.000219509 9 1 -0.000071821 -0.000004275 -0.000219509 10 1 -0.000037087 -0.000003435 -0.000013365 11 16 0.001054491 0.000000000 0.000216568 12 8 0.003290870 0.000000000 0.000159262 13 8 -0.000760857 -0.000000001 -0.002390099 14 6 -0.000217738 0.000144985 0.001504462 15 1 -0.000038776 0.000096682 0.000157003 16 1 -0.000027483 -0.000040308 0.000194119 17 6 -0.000217738 -0.000144984 0.001504462 18 1 -0.000027483 0.000040308 0.000194119 19 1 -0.000038776 -0.000096682 0.000157003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290870 RMS 0.000741535 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 = 0.004541209 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98861 # 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 -0.701805 0.712164 -0.354678 2 6 0 -0.701805 -0.712165 -0.354678 3 6 0 -1.879016 -1.412713 -0.118901 4 6 0 -3.057515 -0.697339 0.147406 5 6 0 -3.057515 0.697339 0.147406 6 6 0 -1.879016 1.412713 -0.118902 7 1 0 -1.885788 -2.500866 -0.114740 8 1 0 -3.975943 -1.241570 0.364942 9 1 0 -3.975943 1.241570 0.364942 10 1 0 -1.885788 2.500866 -0.114741 11 16 0 1.691348 0.000000 0.140710 12 8 0 1.647204 0.000000 1.585227 13 8 0 2.976089 0.000000 -0.518619 14 6 0 0.657362 1.320618 -0.474441 15 1 0 0.898881 1.611573 -1.514492 16 1 0 0.754935 2.259946 0.101193 17 6 0 0.657362 -1.320618 -0.474440 18 1 0 0.754935 -2.259945 0.101194 19 1 0 0.898881 -1.611574 -1.514492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825427 2.431481 1.404115 7 H 3.432631 2.158435 1.088182 2.166651 3.416165 8 H 3.880066 3.393833 2.158819 1.089504 2.156433 9 H 3.393833 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432631 3.913588 3.416165 2.166651 11 S 2.545538 2.545538 3.848461 4.799794 4.799794 12 O 3.128618 3.128618 4.163416 4.968701 4.968701 13 O 3.749794 3.749794 5.072235 6.110176 6.110176 14 C 1.493952 2.448241 3.745760 4.273073 3.817785 15 H 2.171705 3.050758 4.337130 4.872992 4.387573 16 H 2.173830 3.341160 4.524883 4.825189 4.120516 17 C 2.448241 1.493952 2.562831 3.817785 4.273073 18 H 3.341160 2.173830 2.775598 4.120516 4.825189 19 H 3.050758 2.171705 3.115113 4.387573 4.872992 6 7 8 9 10 6 C 0.000000 7 H 3.913588 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158819 4.313314 2.483141 0.000000 10 H 1.088182 5.001733 4.313314 2.486900 0.000000 11 S 3.848461 4.372126 5.806028 5.806028 4.372126 12 O 4.163416 4.650403 5.886456 5.886456 4.650403 13 O 5.072235 5.482271 7.117087 7.117087 5.482271 14 C 2.562831 4.604426 5.360680 4.709387 2.826655 15 H 3.115113 5.160024 5.952866 5.237660 3.241069 16 H 2.775598 5.448429 5.891637 4.846427 2.660468 17 C 3.745760 2.826655 4.709387 5.360680 4.604426 18 H 4.524883 2.660468 4.846427 5.891637 5.448429 19 H 4.337130 3.241069 5.237660 5.952866 5.160024 11 12 13 14 15 11 S 0.000000 12 O 1.445192 0.000000 13 O 1.444048 2.488394 0.000000 14 C 1.786496 2.639328 2.668797 0.000000 15 H 2.442308 3.572872 2.811356 1.106659 0.000000 16 H 2.446586 2.847078 3.228784 1.105989 1.746868 17 C 1.786496 2.639328 2.668797 2.641236 3.120543 18 H 2.446586 2.847078 3.228784 3.627852 4.197597 19 H 2.442308 3.572872 2.811356 3.120543 3.223147 16 17 18 19 16 H 0.000000 17 C 3.627852 0.000000 18 H 4.519891 1.105989 0.000000 19 H 4.197597 1.106659 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783059 0.7128274 0.6359052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579486363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944441881851E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-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 -0.000195868 -0.000002243 0.000975582 2 6 -0.000195868 0.000002243 0.000975582 3 6 -0.000425890 0.000039802 -0.000145150 4 6 -0.000706103 -0.000011844 -0.001435825 5 6 -0.000706103 0.000011843 -0.001435824 6 6 -0.000425891 -0.000039802 -0.000145150 7 1 -0.000035271 0.000003368 -0.000013464 8 1 -0.000066698 0.000004224 -0.000211905 9 1 -0.000066697 -0.000004224 -0.000211905 10 1 -0.000035271 -0.000003368 -0.000013464 11 16 0.001000292 0.000000000 0.000214185 12 8 0.003187538 0.000000000 0.000127805 13 8 -0.000778914 -0.000000001 -0.002306628 14 6 -0.000210619 0.000140908 0.001468687 15 1 -0.000037009 0.000094440 0.000154901 16 1 -0.000027002 -0.000040892 0.000189493 17 6 -0.000210619 -0.000140907 0.001468686 18 1 -0.000027002 0.000040892 0.000189493 19 1 -0.000037009 -0.000094440 0.000154901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187538 RMS 0.000717558 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 = 0.004722777 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23291 # 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 -0.703065 0.712077 -0.347752 2 6 0 -0.703065 -0.712078 -0.347752 3 6 0 -1.881983 -1.412573 -0.119968 4 6 0 -3.062563 -0.697349 0.137179 5 6 0 -3.062563 0.697349 0.137179 6 6 0 -1.881983 1.412573 -0.119969 7 1 0 -1.888741 -2.500736 -0.115910 8 1 0 -3.982707 -1.241611 0.347243 9 1 0 -3.982707 1.241611 0.347243 10 1 0 -1.888741 2.500736 -0.115911 11 16 0 1.693908 0.000000 0.141243 12 8 0 1.664263 0.000000 1.586114 13 8 0 2.972051 0.000000 -0.531081 14 6 0 0.655801 1.321592 -0.463909 15 1 0 0.895956 1.619967 -1.502311 16 1 0 0.752662 2.257335 0.117902 17 6 0 0.655801 -1.321592 -0.463908 18 1 0 0.752662 -2.257335 0.117903 19 1 0 0.895956 -1.619968 -1.502311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 H 3.432455 2.158443 1.088192 2.166592 3.416089 8 H 3.880202 3.394035 2.158832 1.089501 2.156469 9 H 3.394035 3.880202 3.417019 2.156469 1.089501 10 H 2.158443 3.432455 3.913318 3.416089 2.166592 11 S 2.547872 2.547872 3.853647 4.807320 4.807320 12 O 3.138652 3.138652 4.181141 4.992854 4.992854 13 O 3.747952 3.747952 5.072083 6.111418 6.111418 14 C 1.493827 2.448637 3.746238 4.273600 3.818012 15 H 2.171207 3.054228 4.338677 4.871114 4.382810 16 H 2.173430 3.339669 4.523954 4.825605 4.121877 17 C 2.448637 1.493827 2.562600 3.818012 4.273600 18 H 3.339669 2.173430 2.776969 4.121877 4.825605 19 H 3.054228 2.171207 3.109796 4.382810 4.871114 6 7 8 9 10 6 C 0.000000 7 H 3.913318 0.000000 8 H 3.417019 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088192 5.001473 4.313278 2.486886 0.000000 11 S 3.853647 4.376664 5.814464 5.814464 4.376663 12 O 4.181141 4.666305 5.913093 5.913092 4.666305 13 O 5.072083 5.482093 7.119108 7.119108 5.482093 14 C 2.562600 4.604996 5.361318 4.709577 2.825982 15 H 3.109796 5.163026 5.950700 5.231190 3.233017 16 H 2.776969 5.447102 5.892278 4.848506 2.662878 17 C 3.746238 2.825983 4.709577 5.361318 4.604996 18 H 4.523954 2.662878 4.848506 5.892278 5.447102 19 H 4.338677 3.233017 5.231190 5.950700 5.163026 11 12 13 14 15 11 S 0.000000 12 O 1.445176 0.000000 13 O 1.444185 2.488539 0.000000 14 C 1.786191 2.639355 2.667608 0.000000 15 H 2.441780 3.571129 2.806733 1.106789 0.000000 16 H 2.445823 2.842925 3.231475 1.106120 1.746958 17 C 1.786191 2.639355 2.667608 2.643184 3.128694 18 H 2.445823 2.842925 3.231475 3.627203 4.204652 19 H 2.441780 3.571129 2.806733 3.128694 3.239935 16 17 18 19 16 H 0.000000 17 C 3.627203 0.000000 18 H 4.514670 1.106120 0.000000 19 H 4.204652 1.106789 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809129 0.7111599 0.6342806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648585761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070292197E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-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=7.02D-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 -0.000190073 -0.000001840 0.000938978 2 6 -0.000190073 0.000001841 0.000938977 3 6 -0.000404803 0.000038968 -0.000145005 4 6 -0.000663728 -0.000011822 -0.001388372 5 6 -0.000663728 0.000011821 -0.001388373 6 6 -0.000404803 -0.000038968 -0.000145005 7 1 -0.000033496 0.000003300 -0.000013486 8 1 -0.000061803 0.000004177 -0.000204496 9 1 -0.000061803 -0.000004177 -0.000204497 10 1 -0.000033496 -0.000003300 -0.000013486 11 16 0.000948135 0.000000000 0.000211110 12 8 0.003084842 0.000000000 0.000097389 13 8 -0.000794504 -0.000000001 -0.002224173 14 6 -0.000203515 0.000136768 0.001432700 15 1 -0.000035330 0.000092135 0.000152734 16 1 -0.000026488 -0.000041444 0.000184787 17 6 -0.000203515 -0.000136767 0.001432699 18 1 -0.000026488 0.000041444 0.000184787 19 1 -0.000035330 -0.000092135 0.000152734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084842 RMS 0.000693973 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 = 0.004916282 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47721 # 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 -0.704326 0.711990 -0.340863 2 6 0 -0.704326 -0.711990 -0.340863 3 6 0 -1.884895 -1.412435 -0.121068 4 6 0 -3.067469 -0.697359 0.126961 5 6 0 -3.067469 0.697359 0.126961 6 6 0 -1.884895 1.412435 -0.121068 7 1 0 -1.891637 -2.500607 -0.117119 8 1 0 -3.989258 -1.241651 0.329590 9 1 0 -3.989258 1.241651 0.329590 10 1 0 -1.891637 2.500607 -0.117120 11 16 0 1.696409 0.000000 0.141784 12 8 0 1.681321 0.000000 1.586869 13 8 0 2.967799 0.000000 -0.543506 14 6 0 0.654240 1.322566 -0.453294 15 1 0 0.893085 1.628453 -1.489949 16 1 0 0.750362 2.254621 0.134775 17 6 0 0.654240 -1.322566 -0.453293 18 1 0 0.750362 -2.254621 0.134776 19 1 0 0.893085 -1.628454 -1.489949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 H 3.432281 2.158453 1.088201 2.166532 3.416013 8 H 3.880335 3.394234 2.158843 1.089498 2.156505 9 H 3.394234 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432281 3.913050 3.416013 2.166532 11 S 2.550178 2.550178 3.858730 4.814672 4.814672 12 O 3.148713 3.148713 4.198799 5.016837 5.016837 13 O 3.745998 3.745998 5.071693 6.112308 6.112308 14 C 1.493702 2.449033 3.746706 4.274098 3.818207 15 H 2.170720 3.057744 4.340277 4.869270 4.378050 16 H 2.173029 3.338133 4.522978 4.825980 4.123222 17 C 2.449033 1.493702 2.562354 3.818207 4.274098 18 H 3.338133 2.173029 2.778365 4.123222 4.825980 19 H 3.057744 2.170720 3.104460 4.378050 4.869270 6 7 8 9 10 6 C 0.000000 7 H 3.913050 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001215 4.313243 2.486873 0.000000 11 S 3.858730 4.381112 5.822695 5.822695 4.381112 12 O 4.198799 4.682162 5.939521 5.939521 4.682162 13 O 5.071693 5.481694 7.120719 7.120719 5.481694 14 C 2.562354 4.605557 5.361921 4.709727 2.825294 15 H 3.104460 5.166089 5.948571 5.224712 3.224902 16 H 2.778365 5.445714 5.892866 4.850573 2.665355 17 C 3.746706 2.825294 4.709727 5.361921 4.605557 18 H 4.522978 2.665355 4.850573 5.892866 5.445714 19 H 4.340277 3.224902 5.224712 5.948571 5.166089 11 12 13 14 15 11 S 0.000000 12 O 1.445163 0.000000 13 O 1.444318 2.488679 0.000000 14 C 1.785893 2.639382 2.666435 0.000000 15 H 2.441258 3.569311 2.802152 1.106919 0.000000 16 H 2.445070 2.838763 3.234256 1.106251 1.747050 17 C 1.785893 2.639382 2.666435 2.645132 3.136912 18 H 2.445070 2.838763 3.234256 3.626476 4.211694 19 H 2.441258 3.569311 2.802152 3.136912 3.256906 16 17 18 19 16 H 0.000000 17 C 3.626476 0.000000 18 H 4.509241 1.106251 0.000000 19 H 4.211694 1.106919 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834256 0.7095325 0.6326964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738276535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951580942726E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-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 -0.000184191 -0.000001447 0.000903428 2 6 -0.000184191 0.000001447 0.000903428 3 6 -0.000384305 0.000038142 -0.000144357 4 6 -0.000623072 -0.000011823 -0.001341830 5 6 -0.000623072 0.000011823 -0.001341828 6 6 -0.000384305 -0.000038142 -0.000144358 7 1 -0.000031764 0.000003234 -0.000013442 8 1 -0.000057128 0.000004133 -0.000197261 9 1 -0.000057127 -0.000004134 -0.000197261 10 1 -0.000031764 -0.000003234 -0.000013442 11 16 0.000897965 0.000000000 0.000207461 12 8 0.002982974 0.000000000 0.000068097 13 8 -0.000807779 -0.000000001 -0.002142789 14 6 -0.000196442 0.000132556 0.001396561 15 1 -0.000033729 0.000089767 0.000150510 16 1 -0.000025949 -0.000041963 0.000180006 17 6 -0.000196442 -0.000132555 0.001396561 18 1 -0.000025949 0.000041963 0.000180006 19 1 -0.000033729 -0.000089767 0.000150510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982974 RMS 0.000670786 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 = 0.005124335 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72152 # 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 -0.705585 0.711903 -0.334010 2 6 0 -0.705585 -0.711903 -0.334010 3 6 0 -1.887750 -1.412297 -0.122197 4 6 0 -3.072235 -0.697371 0.116751 5 6 0 -3.072235 0.697371 0.116751 6 6 0 -1.887750 1.412297 -0.122198 7 1 0 -1.894474 -2.500479 -0.118362 8 1 0 -3.995599 -1.241690 0.311982 9 1 0 -3.995599 1.241690 0.311982 10 1 0 -1.894474 2.500479 -0.118363 11 16 0 1.698851 0.000000 0.142332 12 8 0 1.698375 0.000000 1.587487 13 8 0 2.963335 0.000000 -0.555889 14 6 0 0.652681 1.323539 -0.442598 15 1 0 0.890267 1.637028 -1.477407 16 1 0 0.748037 2.251801 0.151807 17 6 0 0.652681 -1.323539 -0.442597 18 1 0 0.748037 -2.251801 0.151808 19 1 0 0.890267 -1.637028 -1.477406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 H 3.432108 2.158464 1.088210 2.166472 3.415939 8 H 3.880467 3.394433 2.158853 1.089495 2.156542 9 H 3.394433 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432108 3.912784 3.415939 2.166472 11 S 2.552453 2.552453 3.863711 4.821850 4.821850 12 O 3.158794 3.158794 4.216385 5.040646 5.040646 13 O 3.743930 3.743930 5.071065 6.112845 6.112845 14 C 1.493578 2.449429 3.747165 4.274569 3.818371 15 H 2.170243 3.061303 4.341930 4.867461 4.373296 16 H 2.172630 3.336551 4.521954 4.826315 4.124556 17 C 2.449429 1.493578 2.562094 3.818371 4.274569 18 H 3.336551 2.172630 2.779788 4.124556 4.826315 19 H 3.061303 2.170243 3.099109 4.373296 4.867461 6 7 8 9 10 6 C 0.000000 7 H 3.912784 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000959 4.313207 2.486860 0.000000 11 S 3.863711 4.385470 5.830723 5.830723 4.385470 12 O 4.216384 4.697966 5.965740 5.965740 4.697966 13 O 5.071065 5.481071 7.121921 7.121921 5.481071 14 C 2.562094 4.606109 5.362490 4.709840 2.824591 15 H 3.099109 5.169212 5.946479 5.218227 3.216727 16 H 2.779788 5.444265 5.893405 4.852635 2.667902 17 C 3.747165 2.824591 4.709840 5.362490 4.606109 18 H 4.521954 2.667902 4.852635 5.893405 5.444265 19 H 4.341930 3.216727 5.218227 5.946479 5.169212 11 12 13 14 15 11 S 0.000000 12 O 1.445155 0.000000 13 O 1.444449 2.488812 0.000000 14 C 1.785601 2.639408 2.665279 0.000000 15 H 2.440742 3.567418 2.797618 1.107047 0.000000 16 H 2.444328 2.834594 3.237126 1.106381 1.747144 17 C 1.785601 2.639408 2.665279 2.647078 3.145192 18 H 2.444328 2.834594 3.237126 3.625667 4.218715 19 H 2.440742 3.567418 2.797618 3.145192 3.274056 16 17 18 19 16 H 0.000000 17 C 3.625667 0.000000 18 H 4.503601 1.106381 0.000000 19 H 4.218715 1.107047 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858463 0.7079451 0.6311520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848664369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954975775495E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 -0.000178236 -0.000001093 0.000868863 2 6 -0.000178236 0.000001093 0.000868861 3 6 -0.000364431 0.000037325 -0.000143286 4 6 -0.000584065 -0.000011864 -0.001296145 5 6 -0.000584065 0.000011864 -0.001296147 6 6 -0.000364431 -0.000037325 -0.000143286 7 1 -0.000030080 0.000003168 -0.000013348 8 1 -0.000052664 0.000004092 -0.000190193 9 1 -0.000052664 -0.000004092 -0.000190194 10 1 -0.000030080 -0.000003168 -0.000013348 11 16 0.000849719 0.000000000 0.000203375 12 8 0.002882081 0.000000000 0.000040019 13 8 -0.000818817 0.000000000 -0.002062569 14 6 -0.000189427 0.000128302 0.001360308 15 1 -0.000032200 0.000087339 0.000148230 16 1 -0.000025388 -0.000042446 0.000175161 17 6 -0.000189427 -0.000128301 0.001360308 18 1 -0.000025389 0.000042446 0.000175161 19 1 -0.000032200 -0.000087339 0.000148230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882081 RMS 0.000648001 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 = 0.005346019 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96582 # 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 -0.706842 0.711816 -0.327192 2 6 0 -0.706842 -0.711816 -0.327191 3 6 0 -1.890548 -1.412161 -0.123356 4 6 0 -3.076860 -0.697383 0.106549 5 6 0 -3.076860 0.697383 0.106549 6 6 0 -1.890548 1.412161 -0.123356 7 1 0 -1.897252 -2.500353 -0.119637 8 1 0 -4.001732 -1.241728 0.294417 9 1 0 -4.001732 1.241728 0.294417 10 1 0 -1.897252 2.500353 -0.119638 11 16 0 1.701233 0.000000 0.142887 12 8 0 1.715420 0.000000 1.587967 13 8 0 2.958658 0.000000 -0.568229 14 6 0 0.651122 1.324511 -0.431822 15 1 0 0.887500 1.645688 -1.464684 16 1 0 0.745689 2.248872 0.168994 17 6 0 0.651122 -1.324511 -0.431821 18 1 0 0.745689 -2.248872 0.168995 19 1 0 0.887500 -1.645688 -1.464683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 H 3.431935 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394629 2.158861 1.089493 2.156579 9 H 3.394629 3.880597 3.416835 2.156579 1.089493 10 H 2.158476 3.431935 3.912521 3.415867 2.166411 11 S 2.554698 2.554698 3.868588 4.828855 4.828855 12 O 3.168890 3.168890 4.233890 5.064276 5.064276 13 O 3.741747 3.741747 5.070198 6.113031 6.113031 14 C 1.493455 2.449824 3.747614 4.275015 3.818506 15 H 2.169777 3.064904 4.343633 4.865686 4.368547 16 H 2.172231 3.334924 4.520882 4.826614 4.125882 17 C 2.449824 1.493455 2.561820 3.818506 4.275015 18 H 3.334924 2.172231 2.781241 4.125882 4.826614 19 H 3.064904 2.169777 3.093743 4.368547 4.865686 6 7 8 9 10 6 C 0.000000 7 H 3.912521 0.000000 8 H 3.416835 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000705 4.313171 2.486848 0.000000 11 S 3.868588 4.389735 5.838550 5.838550 4.389735 12 O 4.233890 4.713711 5.991743 5.991743 4.713711 13 O 5.070198 5.480224 7.122716 7.122716 5.480224 14 C 2.561820 4.606653 5.363027 4.709918 2.823876 15 H 3.093743 5.172392 5.944426 5.211738 3.208495 16 H 2.781241 5.442755 5.893898 4.854697 2.670522 17 C 3.747614 2.823876 4.709918 5.363027 4.606653 18 H 4.520882 2.670522 4.854697 5.893898 5.442755 19 H 4.343633 3.208495 5.211738 5.944426 5.172392 11 12 13 14 15 11 S 0.000000 12 O 1.445149 0.000000 13 O 1.444577 2.488940 0.000000 14 C 1.785316 2.639432 2.664143 0.000000 15 H 2.440233 3.565447 2.793138 1.107174 0.000000 16 H 2.443598 2.830421 3.240086 1.106511 1.747240 17 C 1.785316 2.639432 2.664143 2.649022 3.153531 18 H 2.443598 2.830421 3.240086 3.624774 4.225708 19 H 2.440233 3.565447 2.793138 3.153531 3.291376 16 17 18 19 16 H 0.000000 17 C 3.624774 0.000000 18 H 4.497744 1.106511 0.000000 19 H 4.225709 1.107174 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881775 0.7063976 0.6296474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979820529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256735724E-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=1.21D-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=7.99D-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 -0.000172318 -0.000000618 0.000835240 2 6 -0.000172318 0.000000618 0.000835242 3 6 -0.000345015 0.000036515 -0.000141893 4 6 -0.000546747 -0.000011788 -0.001251277 5 6 -0.000546747 0.000011788 -0.001251275 6 6 -0.000345015 -0.000036515 -0.000141893 7 1 -0.000028445 0.000003104 -0.000013213 8 1 -0.000048404 0.000004054 -0.000183284 9 1 -0.000048404 -0.000004054 -0.000183284 10 1 -0.000028445 -0.000003104 -0.000013213 11 16 0.000803335 0.000000000 0.000198938 12 8 0.002782282 0.000000000 0.000013187 13 8 -0.000827724 -0.000000001 -0.001983562 14 6 -0.000182469 0.000123993 0.001323987 15 1 -0.000030737 0.000084860 0.000145900 16 1 -0.000024811 -0.000042893 0.000170257 17 6 -0.000182469 -0.000123992 0.001323986 18 1 -0.000024811 0.000042893 0.000170257 19 1 -0.000030737 -0.000084860 0.000145900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782282 RMS 0.000625621 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 = 0.005583019 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21013 # 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 -0.708095 0.711729 -0.320406 2 6 0 -0.708095 -0.711729 -0.320406 3 6 0 -1.893287 -1.412026 -0.124541 4 6 0 -3.081346 -0.697396 0.096356 5 6 0 -3.081346 0.697396 0.096356 6 6 0 -1.893287 1.412026 -0.124542 7 1 0 -1.899969 -2.500227 -0.120942 8 1 0 -4.007659 -1.241765 0.276894 9 1 0 -4.007659 1.241765 0.276894 10 1 0 -1.899969 2.500227 -0.120943 11 16 0 1.703556 0.000000 0.143448 12 8 0 1.732451 0.000000 1.588306 13 8 0 2.953770 0.000000 -0.580521 14 6 0 0.649566 1.325480 -0.420967 15 1 0 0.884783 1.654430 -1.451781 16 1 0 0.743319 2.245833 0.186333 17 6 0 0.649566 -1.325480 -0.420966 18 1 0 0.743319 -2.245833 0.186334 19 1 0 0.884783 -1.654430 -1.451780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 H 3.431764 2.158489 1.088228 2.166350 3.415796 8 H 3.880725 3.394824 2.158867 1.089490 2.156617 9 H 3.394824 3.880725 3.416771 2.156617 1.089490 10 H 2.158489 3.431764 3.912260 3.415796 2.166350 11 S 2.556909 2.556909 3.873360 4.835687 4.835687 12 O 3.178995 3.178995 4.251311 5.087723 5.087723 13 O 3.739448 3.739448 5.069092 6.112867 6.112867 14 C 1.493334 2.450219 3.748054 4.275436 3.818614 15 H 2.169321 3.068546 4.345387 4.863948 4.363808 16 H 2.171834 3.333250 4.519763 4.826878 4.127204 17 C 2.450219 1.493334 2.561535 3.818614 4.275436 18 H 3.333250 2.171834 2.782727 4.127204 4.826878 19 H 3.068546 2.169321 3.088365 4.363808 4.863948 6 7 8 9 10 6 C 0.000000 7 H 3.912260 0.000000 8 H 3.416771 2.486837 0.000000 9 H 2.158867 4.313136 2.483531 0.000000 10 H 1.088228 5.000454 4.313136 2.486837 0.000000 11 S 3.873360 4.393908 5.846176 5.846176 4.393908 12 O 4.251311 4.729391 6.017529 6.017529 4.729391 13 O 5.069092 5.479154 7.123106 7.123106 5.479154 14 C 2.561535 4.607187 5.363535 4.709964 2.823149 15 H 3.088365 5.175630 5.942411 5.205247 3.200210 16 H 2.782727 5.441183 5.894348 4.856763 2.673220 17 C 3.748054 2.823149 4.709964 5.363535 4.607187 18 H 4.519763 2.673220 4.856763 5.894348 5.441183 19 H 4.345387 3.200210 5.205247 5.942411 5.175630 11 12 13 14 15 11 S 0.000000 12 O 1.445147 0.000000 13 O 1.444702 2.489062 0.000000 14 C 1.785037 2.639453 2.663026 0.000000 15 H 2.439729 3.563398 2.788716 1.107299 0.000000 16 H 2.442879 2.826247 3.243135 1.106640 1.747337 17 C 1.785037 2.639453 2.663026 2.650960 3.161924 18 H 2.442879 2.826247 3.243135 3.623793 4.232668 19 H 2.439729 3.563398 2.788716 3.161924 3.308860 16 17 18 19 16 H 0.000000 17 C 3.623793 0.000000 18 H 4.491665 1.106640 0.000000 19 H 4.232668 1.107299 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904211 0.7048899 0.6281821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131809566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425770817E-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=3.89D-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 -0.000166372 -0.000000176 0.000802503 2 6 -0.000166373 0.000000176 0.000802501 3 6 -0.000326229 0.000035714 -0.000140194 4 6 -0.000510985 -0.000011745 -0.001207220 5 6 -0.000510985 0.000011744 -0.001207224 6 6 -0.000326229 -0.000035714 -0.000140194 7 1 -0.000026859 0.000003039 -0.000013043 8 1 -0.000044342 0.000004016 -0.000176523 9 1 -0.000044343 -0.000004016 -0.000176524 10 1 -0.000026859 -0.000003039 -0.000013043 11 16 0.000758762 0.000000000 0.000194227 12 8 0.002683675 0.000000000 -0.000012355 13 8 -0.000834578 0.000000000 -0.001905831 14 6 -0.000175586 0.000119652 0.001287636 15 1 -0.000029338 0.000082332 0.000143522 16 1 -0.000024218 -0.000043303 0.000165302 17 6 -0.000175586 -0.000119651 0.001287636 18 1 -0.000024218 0.000043303 0.000165302 19 1 -0.000029337 -0.000082331 0.000143522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683675 RMS 0.000603647 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 = 0.005835893 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45443 # 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 -0.709345 0.711642 -0.313654 2 6 0 -0.709345 -0.711642 -0.313654 3 6 0 -1.895967 -1.411892 -0.125753 4 6 0 -3.085692 -0.697410 0.086171 5 6 0 -3.085692 0.697410 0.086171 6 6 0 -1.895967 1.411892 -0.125753 7 1 0 -1.902624 -2.500103 -0.122276 8 1 0 -4.013382 -1.241802 0.259413 9 1 0 -4.013382 1.241802 0.259413 10 1 0 -1.902624 2.500103 -0.122277 11 16 0 1.705821 0.000000 0.144013 12 8 0 1.749467 0.000000 1.588503 13 8 0 2.948670 0.000000 -0.592764 14 6 0 0.648012 1.326445 -0.410035 15 1 0 0.882115 1.663250 -1.438696 16 1 0 0.740927 2.242680 0.203819 17 6 0 0.648012 -1.326445 -0.410034 18 1 0 0.740927 -2.242680 0.203820 19 1 0 0.882115 -1.663251 -1.438696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 H 3.431595 2.158502 1.088237 2.166288 3.415727 8 H 3.880852 3.395016 2.158873 1.089488 2.156655 9 H 3.395016 3.880852 3.416708 2.156655 1.089488 10 H 2.158502 3.431595 3.912002 3.415727 2.166288 11 S 2.559085 2.559085 3.878026 4.842347 4.842347 12 O 3.189104 3.189104 4.268641 5.110983 5.110983 13 O 3.737032 3.737032 5.067746 6.112354 6.112354 14 C 1.493214 2.450613 3.748484 4.275834 3.818698 15 H 2.168876 3.072227 4.347190 4.862246 4.359079 16 H 2.171438 3.331529 4.518598 4.827109 4.128525 17 C 2.450613 1.493214 2.561238 3.818698 4.275834 18 H 3.331529 2.171438 2.784248 4.128525 4.827109 19 H 3.072227 2.168876 3.082976 4.359079 4.862246 6 7 8 9 10 6 C 0.000000 7 H 3.912002 0.000000 8 H 3.416708 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000206 4.313101 2.486827 0.000000 11 S 3.878026 4.397988 5.853603 5.853603 4.397988 12 O 4.268641 4.745002 6.043093 6.043093 4.745002 13 O 5.067746 5.477858 7.123092 7.123092 5.477858 14 C 2.561238 4.607712 5.364013 4.709980 2.822413 15 H 3.082976 5.178923 5.940437 5.198758 3.191873 16 H 2.784248 5.439548 5.894757 4.858838 2.675998 17 C 3.748484 2.822413 4.709980 5.364013 4.607712 18 H 4.518598 2.675998 4.858838 5.894757 5.439548 19 H 4.347190 3.191873 5.198758 5.940437 5.178923 11 12 13 14 15 11 S 0.000000 12 O 1.445149 0.000000 13 O 1.444824 2.489179 0.000000 14 C 1.784765 2.639472 2.661931 0.000000 15 H 2.439233 3.561268 2.784358 1.107424 0.000000 16 H 2.442173 2.822076 3.246273 1.106768 1.747435 17 C 1.784765 2.639472 2.661931 2.652890 3.170367 18 H 2.442173 2.822076 3.246273 3.622720 4.239585 19 H 2.439233 3.561268 2.784358 3.170367 3.326500 16 17 18 19 16 H 0.000000 17 C 3.622720 0.000000 18 H 4.485360 1.106768 0.000000 19 H 4.239585 1.107424 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925793 0.7034217 0.6267559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304683762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964484828945E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-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 -0.000160440 0.000000279 0.000770616 2 6 -0.000160439 -0.000000279 0.000770619 3 6 -0.000308024 0.000034922 -0.000138240 4 6 -0.000476763 -0.000011685 -0.001163965 5 6 -0.000476762 0.000011685 -0.001163961 6 6 -0.000308024 -0.000034922 -0.000138241 7 1 -0.000025325 0.000002976 -0.000012844 8 1 -0.000040472 0.000003981 -0.000169910 9 1 -0.000040472 -0.000003981 -0.000169909 10 1 -0.000025325 -0.000002976 -0.000012844 11 16 0.000715954 0.000000000 0.000189299 12 8 0.002586342 0.000000000 -0.000036583 13 8 -0.000839462 0.000000000 -0.001829423 14 6 -0.000168783 0.000115286 0.001251291 15 1 -0.000027998 0.000079759 0.000141099 16 1 -0.000023614 -0.000043674 0.000160302 17 6 -0.000168782 -0.000115285 0.001251291 18 1 -0.000023614 0.000043675 0.000160303 19 1 -0.000027998 -0.000079759 0.000141099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586342 RMS 0.000582081 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 = 0.006105909 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69873 # 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 -0.710589 0.711556 -0.306934 2 6 0 -0.710589 -0.711556 -0.306934 3 6 0 -1.898585 -1.411760 -0.126989 4 6 0 -3.089900 -0.697424 0.075995 5 6 0 -3.089900 0.697424 0.075995 6 6 0 -1.898585 1.411760 -0.126990 7 1 0 -1.905215 -2.499980 -0.123635 8 1 0 -4.018901 -1.241837 0.241973 9 1 0 -4.018901 1.241837 0.241973 10 1 0 -1.905216 2.499980 -0.123636 11 16 0 1.708026 0.000000 0.144583 12 8 0 1.766462 0.000000 1.588554 13 8 0 2.943360 0.000000 -0.604955 14 6 0 0.646460 1.327405 -0.399027 15 1 0 0.879497 1.672145 -1.425432 16 1 0 0.738516 2.239412 0.221448 17 6 0 0.646460 -1.327405 -0.399026 18 1 0 0.738516 -2.239411 0.221449 19 1 0 0.879497 -1.672146 -1.425431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 H 3.431427 2.158517 1.088245 2.166227 3.415659 8 H 3.880976 3.395207 2.158876 1.089485 2.156693 9 H 3.395207 3.880976 3.416643 2.156693 1.089485 10 H 2.158517 3.431427 3.911748 3.415659 2.166227 11 S 2.561226 2.561226 3.882585 4.848835 4.848835 12 O 3.199214 3.199214 4.285876 5.134052 5.134051 13 O 3.734498 3.734498 5.066158 6.111491 6.111491 14 C 1.493096 2.451005 3.748905 4.276209 3.818758 15 H 2.168442 3.075945 4.349042 4.860581 4.354362 16 H 2.171045 3.329760 4.517385 4.827310 4.129848 17 C 2.451005 1.493096 2.560933 3.818758 4.276209 18 H 3.329760 2.171045 2.785806 4.129848 4.827310 19 H 3.075945 2.168442 3.077579 4.354362 4.860581 6 7 8 9 10 6 C 0.000000 7 H 3.911748 0.000000 8 H 3.416643 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999961 4.313066 2.486818 0.000000 11 S 3.882585 4.401972 5.860831 5.860831 4.401972 12 O 4.285875 4.760537 6.068432 6.068432 4.760537 13 O 5.066158 5.476336 7.122677 7.122677 5.476336 14 C 2.560933 4.608229 5.364465 4.709968 2.821670 15 H 3.077579 5.182270 5.938504 5.192274 3.183489 16 H 2.785806 5.437852 5.895128 4.860925 2.678860 17 C 3.748905 2.821670 4.709968 5.364465 4.608229 18 H 4.517385 2.678861 4.860925 5.895128 5.437852 19 H 4.349042 3.183489 5.192274 5.938504 5.182270 11 12 13 14 15 11 S 0.000000 12 O 1.445154 0.000000 13 O 1.444942 2.489291 0.000000 14 C 1.784499 2.639486 2.660857 0.000000 15 H 2.438745 3.559057 2.780069 1.107546 0.000000 16 H 2.441480 2.817910 3.249499 1.106896 1.747535 17 C 1.784499 2.639486 2.660857 2.654811 3.178855 18 H 2.441480 2.817910 3.249499 3.621553 4.246453 19 H 2.438745 3.559057 2.780069 3.178855 3.344291 16 17 18 19 16 H 0.000000 17 C 3.621553 0.000000 18 H 4.478823 1.106896 0.000000 19 H 4.246453 1.107546 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946539 0.7019930 0.6253686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498488009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000284 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967435857280E-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=1.22D-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 -0.000154530 0.000000739 0.000739560 2 6 -0.000154531 -0.000000739 0.000739555 3 6 -0.000290409 0.000034142 -0.000136065 4 6 -0.000444033 -0.000011620 -0.001121487 5 6 -0.000444034 0.000011619 -0.001121494 6 6 -0.000290409 -0.000034142 -0.000136064 7 1 -0.000023841 0.000002914 -0.000012621 8 1 -0.000036787 0.000003946 -0.000163436 9 1 -0.000036788 -0.000003946 -0.000163438 10 1 -0.000023841 -0.000002914 -0.000012622 11 16 0.000674867 0.000000000 0.000184200 12 8 0.002490353 0.000000000 -0.000059484 13 8 -0.000842449 0.000000000 -0.001754377 14 6 -0.000162067 0.000110907 0.001214986 15 1 -0.000026716 0.000077146 0.000138635 16 1 -0.000023000 -0.000044006 0.000155266 17 6 -0.000162068 -0.000110907 0.001214986 18 1 -0.000023000 0.000044006 0.000155265 19 1 -0.000026716 -0.000077146 0.000138635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490353 RMS 0.000560923 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 = 0.006394123 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94304 # 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 -0.711827 0.711470 -0.300246 2 6 0 -0.711827 -0.711470 -0.300246 3 6 0 -1.901143 -1.411630 -0.128251 4 6 0 -3.093969 -0.697439 0.065828 5 6 0 -3.093969 0.697439 0.065828 6 6 0 -1.901143 1.411630 -0.128251 7 1 0 -1.907744 -2.499859 -0.125020 8 1 0 -4.024219 -1.241872 0.224575 9 1 0 -4.024219 1.241872 0.224575 10 1 0 -1.907744 2.499859 -0.125021 11 16 0 1.710172 0.000000 0.145156 12 8 0 1.783433 0.000000 1.588460 13 8 0 2.937841 0.000000 -0.617090 14 6 0 0.644912 1.328360 -0.387944 15 1 0 0.876926 1.681111 -1.411986 16 1 0 0.736085 2.236025 0.239216 17 6 0 0.644912 -1.328360 -0.387943 18 1 0 0.736085 -2.236025 0.239217 19 1 0 0.876926 -1.681112 -1.411985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 H 3.431262 2.158531 1.088254 2.166165 3.415592 8 H 3.881098 3.395394 2.158879 1.089483 2.156732 9 H 3.395394 3.881098 3.416579 2.156732 1.089483 10 H 2.158531 3.431262 3.911497 3.415592 2.166165 11 S 2.563329 2.563329 3.887036 4.855151 4.855151 12 O 3.209318 3.209318 4.303010 5.156925 5.156925 13 O 3.731843 3.731843 5.064328 6.110280 6.110280 14 C 1.492979 2.451395 3.749317 4.276564 3.818796 15 H 2.168019 3.079699 4.350942 4.858955 4.349661 16 H 2.170654 3.327942 4.516126 4.827483 4.131177 17 C 2.451395 1.492979 2.560619 3.818796 4.276564 18 H 3.327942 2.170654 2.787405 4.131177 4.827483 19 H 3.079699 2.168019 3.072175 4.349661 4.858955 6 7 8 9 10 6 C 0.000000 7 H 3.911497 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999719 4.313031 2.486809 0.000000 11 S 3.887036 4.405861 5.867861 5.867861 4.405861 12 O 4.303010 4.775992 6.093542 6.093542 4.775992 13 O 5.064328 5.474588 7.121862 7.121862 5.474588 14 C 2.560619 4.608735 5.364891 4.709930 2.820920 15 H 3.072175 5.185671 5.936614 5.185796 3.175061 16 H 2.787405 5.436092 5.895462 4.863029 2.681810 17 C 3.749317 2.820920 4.709930 5.364891 4.608735 18 H 4.516126 2.681810 4.863029 5.895462 5.436092 19 H 4.350942 3.175061 5.185796 5.936614 5.185671 11 12 13 14 15 11 S 0.000000 12 O 1.445161 0.000000 13 O 1.445057 2.489399 0.000000 14 C 1.784241 2.639496 2.659806 0.000000 15 H 2.438263 3.556763 2.775854 1.107667 0.000000 16 H 2.440799 2.813753 3.252814 1.107022 1.747636 17 C 1.784241 2.639496 2.659806 2.656720 3.187383 18 H 2.440799 2.813753 3.252814 3.620288 4.253265 19 H 2.438263 3.556763 2.775854 3.187383 3.362224 16 17 18 19 16 H 0.000000 17 C 3.620288 0.000000 18 H 4.472050 1.107022 0.000000 19 H 4.253265 1.107667 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966467 0.7006037 0.6240199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713260289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280799973E-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 -0.000148659 0.000001204 0.000709299 2 6 -0.000148659 -0.000001204 0.000709304 3 6 -0.000273380 0.000033371 -0.000133691 4 6 -0.000412764 -0.000011543 -0.001079803 5 6 -0.000412762 0.000011543 -0.001079796 6 6 -0.000273380 -0.000033371 -0.000133693 7 1 -0.000022410 0.000002852 -0.000012379 8 1 -0.000033283 0.000003912 -0.000157104 9 1 -0.000033283 -0.000003912 -0.000157102 10 1 -0.000022409 -0.000002852 -0.000012379 11 16 0.000635461 0.000000000 0.000178966 12 8 0.002395765 0.000000000 -0.000081053 13 8 -0.000843610 -0.000000001 -0.001680726 14 6 -0.000155447 0.000106524 0.001178750 15 1 -0.000025488 0.000074498 0.000136131 16 1 -0.000022378 -0.000044296 0.000150197 17 6 -0.000155447 -0.000106523 0.001178750 18 1 -0.000022378 0.000044296 0.000150197 19 1 -0.000025489 -0.000074499 0.000136131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395765 RMS 0.000540172 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 = 0.006701877 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18734 # 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 -0.713058 0.711385 -0.293589 2 6 0 -0.713058 -0.711385 -0.293589 3 6 0 -1.903637 -1.411502 -0.129535 4 6 0 -3.097900 -0.697455 0.055671 5 6 0 -3.097900 0.697454 0.055670 6 6 0 -1.903637 1.411502 -0.129536 7 1 0 -1.910207 -2.499740 -0.126429 8 1 0 -4.029336 -1.241905 0.207218 9 1 0 -4.029336 1.241905 0.207218 10 1 0 -1.910207 2.499740 -0.126430 11 16 0 1.712260 0.000000 0.145733 12 8 0 1.800378 0.000000 1.588217 13 8 0 2.932112 0.000000 -0.629167 14 6 0 0.643368 1.329307 -0.376788 15 1 0 0.874403 1.690145 -1.398360 16 1 0 0.733636 2.232519 0.257118 17 6 0 0.643368 -1.329307 -0.376787 18 1 0 0.733636 -2.232518 0.257119 19 1 0 0.874403 -1.690146 -1.398359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 H 3.431098 2.158547 1.088262 2.166104 3.415527 8 H 3.881218 3.395580 2.158880 1.089480 2.156770 9 H 3.395580 3.881218 3.416514 2.156770 1.089480 10 H 2.158547 3.431098 3.911249 3.415527 2.166104 11 S 2.565392 2.565392 3.891378 4.861295 4.861295 12 O 3.219413 3.219413 4.320039 5.179600 5.179600 13 O 3.729067 3.729067 5.062256 6.108722 6.108722 14 C 1.492863 2.451782 3.749720 4.276899 3.818814 15 H 2.167607 3.083488 4.352888 4.857368 4.344977 16 H 2.170265 3.326074 4.514820 4.827628 4.132514 17 C 2.451782 1.492863 2.560298 3.818814 4.276899 18 H 3.326074 2.170265 2.789047 4.132514 4.827628 19 H 3.083488 2.167607 3.066767 4.344977 4.857368 6 7 8 9 10 6 C 0.000000 7 H 3.911249 0.000000 8 H 3.416514 2.486801 0.000000 9 H 2.158880 4.312997 2.483811 0.000000 10 H 1.088262 4.999480 4.312997 2.486801 0.000000 11 S 3.891378 4.409653 5.874694 5.874694 4.409653 12 O 4.320039 4.791362 6.118419 6.118419 4.791362 13 O 5.062256 5.472614 7.120648 7.120648 5.472614 14 C 2.560298 4.609233 5.365292 4.709869 2.820166 15 H 3.066767 5.189123 5.934767 5.179329 3.166592 16 H 2.789047 5.434270 5.895763 4.865153 2.684851 17 C 3.749720 2.820166 4.709869 5.365292 4.609233 18 H 4.514820 2.684851 4.865153 5.895763 5.434270 19 H 4.352888 3.166591 5.179329 5.934767 5.189123 11 12 13 14 15 11 S 0.000000 12 O 1.445172 0.000000 13 O 1.445168 2.489501 0.000000 14 C 1.783989 2.639502 2.658778 0.000000 15 H 2.437790 3.554386 2.771717 1.107786 0.000000 16 H 2.440133 2.809608 3.256215 1.107148 1.747739 17 C 1.783989 2.639502 2.658778 2.658614 3.195948 18 H 2.440133 2.809608 3.256215 3.618921 4.260014 19 H 2.437790 3.554386 2.771717 3.195948 3.380291 16 17 18 19 16 H 0.000000 17 C 3.618921 0.000000 18 H 4.465037 1.107148 0.000000 19 H 4.260014 1.107786 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985596 0.6992536 0.6227098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949038127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021595786E-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=7.52D-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 -0.000142847 0.000001693 0.000679831 2 6 -0.000142848 -0.000001693 0.000679828 3 6 -0.000256910 0.000032608 -0.000131150 4 6 -0.000382925 -0.000011432 -0.001038881 5 6 -0.000382927 0.000011431 -0.001038888 6 6 -0.000256910 -0.000032608 -0.000131148 7 1 -0.000021027 0.000002792 -0.000012117 8 1 -0.000029959 0.000003877 -0.000150904 9 1 -0.000029960 -0.000003877 -0.000150906 10 1 -0.000021027 -0.000002792 -0.000012118 11 16 0.000597732 0.000000000 0.000173619 12 8 0.002302626 -0.000000001 -0.000101282 13 8 -0.000843029 0.000000000 -0.001608491 14 6 -0.000148930 0.000102149 0.001142613 15 1 -0.000024316 0.000071820 0.000133590 16 1 -0.000021749 -0.000044544 0.000145101 17 6 -0.000148930 -0.000102149 0.001142614 18 1 -0.000021749 0.000044544 0.000145100 19 1 -0.000024316 -0.000071819 0.000133589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302626 RMS 0.000519828 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 = 0.007030309 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43165 # 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 -0.714281 0.711300 -0.286964 2 6 0 -0.714281 -0.711301 -0.286963 3 6 0 -1.906068 -1.411376 -0.130843 4 6 0 -3.101693 -0.697470 0.045523 5 6 0 -3.101693 0.697470 0.045523 6 6 0 -1.906068 1.411376 -0.130844 7 1 0 -1.912605 -2.499623 -0.127860 8 1 0 -4.034255 -1.241938 0.189903 9 1 0 -4.034255 1.241938 0.189903 10 1 0 -1.912605 2.499623 -0.127861 11 16 0 1.714288 0.000000 0.146313 12 8 0 1.817292 0.000000 1.587824 13 8 0 2.926174 0.000000 -0.641185 14 6 0 0.641827 1.330246 -0.365560 15 1 0 0.871926 1.699243 -1.384553 16 1 0 0.731171 2.228890 0.275151 17 6 0 0.641827 -1.330247 -0.365559 18 1 0 0.731171 -2.228889 0.275152 19 1 0 0.871926 -1.699243 -1.384552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 H 3.430936 2.158562 1.088271 2.166043 3.415464 8 H 3.881335 3.395762 2.158880 1.089478 2.156808 9 H 3.395762 3.881335 3.416450 2.156808 1.089478 10 H 2.158562 3.430936 3.911005 3.415464 2.166043 11 S 2.567416 2.567416 3.895610 4.867267 4.867267 12 O 3.229495 3.229495 4.336959 5.202073 5.202073 13 O 3.726169 3.726169 5.059941 6.106817 6.106817 14 C 1.492750 2.452167 3.750115 4.277215 3.818813 15 H 2.167207 3.087309 4.354881 4.855821 4.340312 16 H 2.169880 3.324157 4.513468 4.827748 4.133862 17 C 2.452167 1.492750 2.559970 3.818813 4.277215 18 H 3.324157 2.169880 2.790733 4.133862 4.827748 19 H 3.087309 2.167207 3.061357 4.340312 4.855821 6 7 8 9 10 6 C 0.000000 7 H 3.911005 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088271 4.999246 4.312963 2.486793 0.000000 11 S 3.895610 4.413348 5.881331 5.881331 4.413348 12 O 4.336959 4.806643 6.143060 6.143060 4.806643 13 O 5.059941 5.470412 7.119037 7.119037 5.470412 14 C 2.559970 4.609721 5.365670 4.709785 2.819409 15 H 3.061357 5.192626 5.932964 5.172876 3.158084 16 H 2.790733 5.432384 5.896031 4.867301 2.687985 17 C 3.750115 2.819409 4.709785 5.365670 4.609721 18 H 4.513468 2.687985 4.867301 5.896031 5.432384 19 H 4.354881 3.158084 5.172876 5.932964 5.192626 11 12 13 14 15 11 S 0.000000 12 O 1.445186 0.000000 13 O 1.445276 2.489599 0.000000 14 C 1.783744 2.639504 2.657775 0.000000 15 H 2.437324 3.551924 2.767663 1.107903 0.000000 16 H 2.439481 2.805480 3.259703 1.107272 1.747842 17 C 1.783744 2.639504 2.657775 2.660493 3.204543 18 H 2.439481 2.805480 3.259703 3.617450 4.266691 19 H 2.437324 3.551924 2.767663 3.204543 3.398486 16 17 18 19 16 H 0.000000 17 C 3.617450 0.000000 18 H 4.457779 1.107272 0.000000 19 H 4.266691 1.107903 1.747842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003941 0.6979426 0.6214378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205844671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660175878E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-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 -0.000137081 0.000002164 0.000651128 2 6 -0.000137081 -0.000002164 0.000651131 3 6 -0.000241054 0.000031862 -0.000128443 4 6 -0.000354457 -0.000011339 -0.000998750 5 6 -0.000354455 0.000011339 -0.000998743 6 6 -0.000241054 -0.000031862 -0.000128446 7 1 -0.000019698 0.000002733 -0.000011843 8 1 -0.000026799 0.000003845 -0.000144844 9 1 -0.000026798 -0.000003845 -0.000144842 10 1 -0.000019698 -0.000002733 -0.000011842 11 16 0.000561570 0.000000000 0.000168202 12 8 0.002210985 0.000000000 -0.000120185 13 8 -0.000840735 0.000000000 -0.001537710 14 6 -0.000142514 0.000097787 0.001106596 15 1 -0.000023193 0.000069113 0.000131012 16 1 -0.000021116 -0.000044747 0.000139985 17 6 -0.000142514 -0.000097786 0.001106595 18 1 -0.000021116 0.000044748 0.000139986 19 1 -0.000023193 -0.000069113 0.000131012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210985 RMS 0.000499888 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 = 0.007381769 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67595 # 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 -0.715496 0.711217 -0.280368 2 6 0 -0.715496 -0.711217 -0.280368 3 6 0 -1.908436 -1.411252 -0.132173 4 6 0 -3.105348 -0.697487 0.035386 5 6 0 -3.105348 0.697487 0.035386 6 6 0 -1.908436 1.411252 -0.132173 7 1 0 -1.914937 -2.499507 -0.129313 8 1 0 -4.038975 -1.241970 0.172629 9 1 0 -4.038975 1.241970 0.172629 10 1 0 -1.914937 2.499507 -0.129314 11 16 0 1.716257 0.000000 0.146895 12 8 0 1.834172 0.000000 1.587280 13 8 0 2.920029 0.000000 -0.653140 14 6 0 0.640291 1.331177 -0.354261 15 1 0 0.869495 1.708399 -1.370565 16 1 0 0.728688 2.225136 0.293308 17 6 0 0.640291 -1.331177 -0.354261 18 1 0 0.728689 -2.225136 0.293309 19 1 0 0.869495 -1.708400 -1.370564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 H 3.430777 2.158578 1.088279 2.165983 3.415403 8 H 3.881451 3.395942 2.158879 1.089476 2.156847 9 H 3.395942 3.881451 3.416385 2.156847 1.089476 10 H 2.158578 3.430777 3.910766 3.415403 2.165983 11 S 2.569398 2.569398 3.899732 4.873068 4.873068 12 O 3.239559 3.239559 4.353764 5.224339 5.224339 13 O 3.723147 3.723147 5.057381 6.104565 6.104565 14 C 1.492638 2.452548 3.750500 4.277512 3.818796 15 H 2.166818 3.091160 4.356919 4.854314 4.335668 16 H 2.169498 3.322189 4.512070 4.827844 4.135223 17 C 2.452548 1.492638 2.559638 3.818796 4.277512 18 H 3.322189 2.169498 2.792466 4.135223 4.827844 19 H 3.091160 2.166818 3.055947 4.335668 4.854314 6 7 8 9 10 6 C 0.000000 7 H 3.910766 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999015 4.312929 2.486786 0.000000 11 S 3.899732 4.416945 5.887771 5.887771 4.416945 12 O 4.353764 4.821831 6.167461 6.167461 4.821831 13 O 5.057381 5.467982 7.117030 7.117030 5.467982 14 C 2.559638 4.610199 5.366026 4.709682 2.818651 15 H 3.055947 5.196177 5.931207 5.166438 3.149543 16 H 2.792466 5.430435 5.896270 4.869476 2.691217 17 C 3.750500 2.818651 4.709682 5.366026 4.610199 18 H 4.512070 2.691217 4.869476 5.896270 5.430435 19 H 4.356919 3.149543 5.166438 5.931207 5.196177 11 12 13 14 15 11 S 0.000000 12 O 1.445203 0.000000 13 O 1.445380 2.489692 0.000000 14 C 1.783505 2.639501 2.656795 0.000000 15 H 2.436867 3.549377 2.763696 1.108018 0.000000 16 H 2.438843 2.801372 3.263275 1.107395 1.747947 17 C 1.783505 2.639501 2.656795 2.662353 3.213165 18 H 2.438843 2.801372 3.263275 3.615870 4.273290 19 H 2.436867 3.549377 2.763696 3.213165 3.416799 16 17 18 19 16 H 0.000000 17 C 3.615870 0.000000 18 H 4.450271 1.107395 0.000000 19 H 4.273290 1.108018 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021521 0.6966706 0.6202040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483709406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198461037E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=1.44D-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 -0.000131384 0.000002633 0.000623187 2 6 -0.000131384 -0.000002633 0.000623184 3 6 -0.000225779 0.000031130 -0.000125599 4 6 -0.000327332 -0.000011242 -0.000959377 5 6 -0.000327334 0.000011241 -0.000959384 6 6 -0.000225779 -0.000031130 -0.000125597 7 1 -0.000018419 0.000002674 -0.000011554 8 1 -0.000023802 0.000003813 -0.000138914 9 1 -0.000023802 -0.000003813 -0.000138916 10 1 -0.000018419 -0.000002674 -0.000011555 11 16 0.000526972 0.000000001 0.000162729 12 8 0.002120877 -0.000000001 -0.000137764 13 8 -0.000836805 0.000000000 -0.001468398 14 6 -0.000136209 0.000093450 0.001070725 15 1 -0.000022120 0.000066383 0.000128399 16 1 -0.000020477 -0.000044907 0.000134855 17 6 -0.000136209 -0.000093450 0.001070726 18 1 -0.000020477 0.000044906 0.000134854 19 1 -0.000022120 -0.000066382 0.000128399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120877 RMS 0.000480350 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 = 0.007757512 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92025 # 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 -0.716701 0.711135 -0.273804 2 6 0 -0.716701 -0.711135 -0.273803 3 6 0 -1.910738 -1.411130 -0.133524 4 6 0 -3.108865 -0.697504 0.025260 5 6 0 -3.108865 0.697503 0.025260 6 6 0 -1.910738 1.411130 -0.133525 7 1 0 -1.917203 -2.499394 -0.130787 8 1 0 -4.043499 -1.242001 0.155398 9 1 0 -4.043499 1.242001 0.155397 10 1 0 -1.917203 2.499394 -0.130788 11 16 0 1.718167 0.000000 0.147480 12 8 0 1.851015 0.000000 1.586584 13 8 0 2.913676 0.000000 -0.665029 14 6 0 0.638760 1.332096 -0.342893 15 1 0 0.867110 1.717612 -1.356397 16 1 0 0.726191 2.221255 0.311587 17 6 0 0.638760 -1.332096 -0.342893 18 1 0 0.726191 -2.221255 0.311588 19 1 0 0.867110 -1.717612 -1.356396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 H 3.430620 2.158594 1.088287 2.165923 3.415343 8 H 3.881564 3.396118 2.158877 1.089474 2.156885 9 H 3.396118 3.881564 3.416321 2.156885 1.089474 10 H 2.158594 3.430620 3.910531 3.415343 2.165923 11 S 2.571337 2.571337 3.903742 4.878698 4.878698 12 O 3.249603 3.249603 4.370451 5.246395 5.246395 13 O 3.720001 3.720001 5.054577 6.101968 6.101968 14 C 1.492529 2.452925 3.750876 4.277793 3.818762 15 H 2.166440 3.095041 4.359000 4.852849 4.331048 16 H 2.169121 3.320170 4.510626 4.827918 4.136600 17 C 2.452925 1.492529 2.559301 3.818762 4.277793 18 H 3.320170 2.169121 2.794248 4.136600 4.827918 19 H 3.095041 2.166440 3.050539 4.331048 4.852849 6 7 8 9 10 6 C 0.000000 7 H 3.910531 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998788 4.312896 2.486780 0.000000 11 S 3.903742 4.420443 5.894016 5.894016 4.420443 12 O 4.370451 4.836921 6.191620 6.191620 4.836921 13 O 5.054577 5.465325 7.114629 7.114629 5.465325 14 C 2.559301 4.610667 5.366360 4.709561 2.817893 15 H 3.050539 5.199775 5.929495 5.160020 3.140971 16 H 2.794248 5.428421 5.896480 4.871681 2.694548 17 C 3.750876 2.817893 4.709561 5.366360 4.610667 18 H 4.510626 2.694548 4.871681 5.896480 5.428421 19 H 4.359000 3.140971 5.160020 5.929495 5.199775 11 12 13 14 15 11 S 0.000000 12 O 1.445223 0.000000 13 O 1.445480 2.489781 0.000000 14 C 1.783274 2.639493 2.655841 0.000000 15 H 2.436418 3.546744 2.759821 1.108132 0.000000 16 H 2.438221 2.797288 3.266932 1.107517 1.748052 17 C 1.783274 2.639493 2.655841 2.664193 3.221809 18 H 2.438221 2.797288 3.266932 3.614180 4.279802 19 H 2.436418 3.546744 2.759821 3.221809 3.435224 16 17 18 19 16 H 0.000000 17 C 3.614180 0.000000 18 H 4.442511 1.107517 0.000000 19 H 4.279802 1.108132 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038352 0.6954374 0.6190080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782654472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638359020E-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=8.76D-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 -0.000125765 0.000003106 0.000595983 2 6 -0.000125764 -0.000003106 0.000595985 3 6 -0.000211079 0.000030412 -0.000122620 4 6 -0.000301523 -0.000011135 -0.000920790 5 6 -0.000301522 0.000011135 -0.000920783 6 6 -0.000211079 -0.000030412 -0.000122623 7 1 -0.000017191 0.000002617 -0.000011256 8 1 -0.000020965 0.000003781 -0.000133120 9 1 -0.000020964 -0.000003781 -0.000133118 10 1 -0.000017191 -0.000002617 -0.000011255 11 16 0.000493906 0.000000000 0.000157217 12 8 0.002032333 0.000000000 -0.000154029 13 8 -0.000831304 0.000000000 -0.001400566 14 6 -0.000130015 0.000089145 0.001035023 15 1 -0.000021095 0.000063632 0.000125752 16 1 -0.000019836 -0.000045018 0.000129713 17 6 -0.000130015 -0.000089144 0.001035021 18 1 -0.000019836 0.000045019 0.000129715 19 1 -0.000021095 -0.000063633 0.000125752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032333 RMS 0.000461212 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 = 0.008159529 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16456 # 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 -0.717895 0.711053 -0.267268 2 6 0 -0.717895 -0.711054 -0.267268 3 6 0 -1.912974 -1.411011 -0.134896 4 6 0 -3.112246 -0.697520 0.015146 5 6 0 -3.112246 0.697520 0.015145 6 6 0 -1.912974 1.411011 -0.134897 7 1 0 -1.919400 -2.499283 -0.132281 8 1 0 -4.047827 -1.242031 0.138208 9 1 0 -4.047827 1.242031 0.138208 10 1 0 -1.919400 2.499283 -0.132282 11 16 0 1.720018 0.000000 0.148066 12 8 0 1.867818 0.000000 1.585734 13 8 0 2.907116 0.000000 -0.676851 14 6 0 0.637235 1.333004 -0.331458 15 1 0 0.864770 1.726875 -1.342049 16 1 0 0.723680 2.217246 0.329982 17 6 0 0.637235 -1.333004 -0.331457 18 1 0 0.723680 -2.217246 0.329983 19 1 0 0.864770 -1.726876 -1.342048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 H 3.430466 2.158611 1.088294 2.165863 3.415284 8 H 3.881674 3.396291 2.158874 1.089472 2.156923 9 H 3.396291 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910300 3.415284 2.165863 11 S 2.573232 2.573232 3.907640 4.884156 4.884156 12 O 3.259621 3.259621 4.387016 5.268237 5.268237 13 O 3.716728 3.716728 5.051528 6.099026 6.099026 14 C 1.492421 2.453298 3.751242 4.278057 3.818714 15 H 2.166074 3.098948 4.361125 4.851425 4.326454 16 H 2.168747 3.318100 4.509136 4.827972 4.137996 17 C 2.453298 1.492421 2.558962 3.818714 4.278057 18 H 3.318100 2.168747 2.796081 4.137996 4.827972 19 H 3.098948 2.166074 3.045135 4.326454 4.851425 6 7 8 9 10 6 C 0.000000 7 H 3.910300 0.000000 8 H 3.416257 2.486775 0.000000 9 H 2.158874 4.312864 2.484062 0.000000 10 H 1.088294 4.998566 4.312864 2.486775 0.000000 11 S 3.907640 4.423842 5.900066 5.900066 4.423842 12 O 4.387016 4.851909 6.215531 6.215531 4.851909 13 O 5.051528 5.462439 7.111835 7.111835 5.462439 14 C 2.558962 4.611126 5.366675 4.709423 2.817137 15 H 3.045135 5.203418 5.927831 5.153625 3.132372 16 H 2.796081 5.426344 5.896665 4.873920 2.697982 17 C 3.751242 2.817137 4.709423 5.366675 4.611126 18 H 4.509136 2.697982 4.873920 5.896665 5.426344 19 H 4.361125 3.132372 5.153625 5.927831 5.203418 11 12 13 14 15 11 S 0.000000 12 O 1.445245 0.000000 13 O 1.445576 2.489866 0.000000 14 C 1.783049 2.639481 2.654913 0.000000 15 H 2.435978 3.544025 2.756041 1.108242 0.000000 16 H 2.437615 2.793232 3.270671 1.107637 1.748158 17 C 1.783049 2.639481 2.654913 2.666009 3.230469 18 H 2.437615 2.793232 3.270671 3.612375 4.286221 19 H 2.435978 3.544025 2.756041 3.230469 3.453751 16 17 18 19 16 H 0.000000 17 C 3.612375 0.000000 18 H 4.434493 1.107637 0.000000 19 H 4.286221 1.108242 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054452 0.6942430 0.6178497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102699292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981761956E-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 -0.000120229 0.000003573 0.000569514 2 6 -0.000120229 -0.000003573 0.000569512 3 6 -0.000196955 0.000029709 -0.000119529 4 6 -0.000276987 -0.000011026 -0.000882957 5 6 -0.000276988 0.000011026 -0.000882964 6 6 -0.000196955 -0.000029709 -0.000119527 7 1 -0.000016013 0.000002561 -0.000010946 8 1 -0.000018280 0.000003750 -0.000127453 9 1 -0.000018281 -0.000003750 -0.000127455 10 1 -0.000016013 -0.000002561 -0.000010947 11 16 0.000462329 0.000000000 0.000151680 12 8 0.001945379 0.000000000 -0.000168996 13 8 -0.000824287 0.000000000 -0.001334226 14 6 -0.000123938 0.000084882 0.000999504 15 1 -0.000020116 0.000060867 0.000123074 16 1 -0.000019192 -0.000045083 0.000124569 17 6 -0.000123938 -0.000084882 0.000999506 18 1 -0.000019191 0.000045082 0.000124567 19 1 -0.000020116 -0.000060865 0.000123073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945379 RMS 0.000442468 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 = 0.008587125 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40886 # 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 -0.719079 0.710973 -0.260763 2 6 0 -0.719079 -0.710973 -0.260762 3 6 0 -1.915144 -1.410894 -0.136288 4 6 0 -3.115489 -0.697538 0.005043 5 6 0 -3.115489 0.697538 0.005042 6 6 0 -1.915144 1.410894 -0.136289 7 1 0 -1.921530 -2.499174 -0.133795 8 1 0 -4.051961 -1.242060 0.121061 9 1 0 -4.051961 1.242060 0.121060 10 1 0 -1.921530 2.499174 -0.133796 11 16 0 1.721810 0.000000 0.148653 12 8 0 1.884578 0.000000 1.584729 13 8 0 2.900351 0.000000 -0.688603 14 6 0 0.635714 1.333900 -0.319956 15 1 0 0.862474 1.736186 -1.327521 16 1 0 0.721155 2.213107 0.348487 17 6 0 0.635714 -1.333900 -0.319955 18 1 0 0.721155 -2.213107 0.348488 19 1 0 0.862475 -1.736187 -1.327520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 H 3.430314 2.158627 1.088302 2.165804 3.415228 8 H 3.881782 3.396461 2.158871 1.089469 2.156960 9 H 3.396461 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430314 3.910074 3.415228 2.165804 11 S 2.575081 2.575081 3.911425 4.889443 4.889443 12 O 3.269610 3.269610 4.403453 5.289862 5.289862 13 O 3.713328 3.713328 5.048234 6.095740 6.095740 14 C 1.492316 2.453666 3.751600 4.278305 3.818653 15 H 2.165720 3.102881 4.363291 4.850045 4.321888 16 H 2.168378 3.315977 4.507600 4.828006 4.139413 17 C 2.453666 1.492316 2.558620 3.818653 4.278305 18 H 3.315977 2.168378 2.797968 4.139413 4.828006 19 H 3.102881 2.165720 3.039739 4.321888 4.850045 6 7 8 9 10 6 C 0.000000 7 H 3.910074 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998348 4.312832 2.486770 0.000000 11 S 3.911425 4.427141 5.905921 5.905921 4.427141 12 O 4.403453 4.866791 6.239193 6.239193 4.866791 13 O 5.048234 5.459324 7.108651 7.108651 5.459324 14 C 2.558620 4.611574 5.366970 4.709271 2.816384 15 H 3.039739 5.207105 5.926214 5.147254 3.123750 16 H 2.797967 5.424202 5.896824 4.876196 2.701521 17 C 3.751600 2.816384 4.709271 5.366970 4.611574 18 H 4.507600 2.701521 4.876196 5.896824 5.424202 19 H 4.363291 3.123750 5.147254 5.926214 5.207105 11 12 13 14 15 11 S 0.000000 12 O 1.445270 0.000000 13 O 1.445669 2.489947 0.000000 14 C 1.782831 2.639464 2.654010 0.000000 15 H 2.435547 3.541219 2.752362 1.108351 0.000000 16 H 2.437024 2.789209 3.274492 1.107755 1.748264 17 C 1.782831 2.639464 2.654010 2.667800 3.239141 18 H 2.437024 2.789209 3.274492 3.610453 4.292539 19 H 2.435547 3.541219 2.752362 3.239141 3.472373 16 17 18 19 16 H 0.000000 17 C 3.610453 0.000000 18 H 4.426213 1.107755 0.000000 19 H 4.292539 1.108351 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069838 0.6930872 0.6167290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443885397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230543311E-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 -0.000114785 0.000004028 0.000543766 2 6 -0.000114785 -0.000004026 0.000543767 3 6 -0.000183394 0.000029023 -0.000116331 4 6 -0.000253695 -0.000010908 -0.000845906 5 6 -0.000253694 0.000010907 -0.000845900 6 6 -0.000183394 -0.000029023 -0.000116333 7 1 -0.000014888 0.000002504 -0.000010628 8 1 -0.000015746 0.000003720 -0.000121917 9 1 -0.000015746 -0.000003720 -0.000121916 10 1 -0.000014888 -0.000002504 -0.000010626 11 16 0.000432212 0.000000000 0.000146119 12 8 0.001860051 0.000000000 -0.000182616 13 8 -0.000815794 0.000000000 -0.001269403 14 6 -0.000118002 0.000080714 0.000964193 15 1 -0.000019181 0.000058075 0.000120336 16 1 -0.000018543 -0.000045096 0.000119433 17 6 -0.000118001 -0.000080713 0.000964191 18 1 -0.000018544 0.000045097 0.000119436 19 1 -0.000019181 -0.000058077 0.000120336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860051 RMS 0.000424117 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 = 0.009039624 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65317 # 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 -0.720250 0.710895 -0.254286 2 6 0 -0.720250 -0.710895 -0.254285 3 6 0 -1.917246 -1.410779 -0.137700 4 6 0 -3.118596 -0.697555 -0.005048 5 6 0 -3.118596 0.697555 -0.005048 6 6 0 -1.917246 1.410779 -0.137700 7 1 0 -1.923591 -2.499068 -0.135326 8 1 0 -4.055902 -1.242088 0.103955 9 1 0 -4.055902 1.242088 0.103955 10 1 0 -1.923591 2.499068 -0.135327 11 16 0 1.723543 0.000000 0.149241 12 8 0 1.901290 0.000000 1.583568 13 8 0 2.893381 0.000000 -0.700283 14 6 0 0.634200 1.334781 -0.308389 15 1 0 0.860222 1.745539 -1.312814 16 1 0 0.718617 2.208835 0.367098 17 6 0 0.634200 -1.334781 -0.308389 18 1 0 0.718617 -2.208835 0.367099 19 1 0 0.860222 -1.745539 -1.312813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430208 1.403399 7 H 3.430166 2.158644 1.088309 2.165747 3.415173 8 H 3.881887 3.396627 2.158866 1.089467 2.156997 9 H 3.396627 3.881887 3.416131 2.156997 1.089467 10 H 2.158644 3.430166 3.909853 3.415173 2.165747 11 S 2.576884 2.576884 3.915096 4.894558 4.894558 12 O 3.279566 3.279566 4.419760 5.311266 5.311266 13 O 3.709800 3.709800 5.044693 6.092110 6.092110 14 C 1.492212 2.454028 3.751948 4.278538 3.818580 15 H 2.165378 3.106838 4.365497 4.848706 4.317351 16 H 2.168014 3.313801 4.506019 4.828023 4.140854 17 C 2.454028 1.492212 2.558278 3.818580 4.278538 18 H 3.313801 2.168014 2.799909 4.140854 4.828023 19 H 3.106838 2.165378 3.034351 4.317351 4.848707 6 7 8 9 10 6 C 0.000000 7 H 3.909853 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998135 4.312801 2.486766 0.000000 11 S 3.915096 4.430339 5.911583 5.911583 4.430339 12 O 4.419760 4.881563 6.262601 6.262601 4.881563 13 O 5.044693 5.455982 7.105077 7.105077 5.455982 14 C 2.558278 4.612011 5.367247 4.709106 2.815637 15 H 3.034351 5.210833 5.924645 5.140912 3.115108 16 H 2.799909 5.421996 5.896961 4.878512 2.705168 17 C 3.751948 2.815637 4.709106 5.367247 4.612011 18 H 4.506019 2.705168 4.878512 5.896961 5.421996 19 H 4.365497 3.115108 5.140911 5.924645 5.210833 11 12 13 14 15 11 S 0.000000 12 O 1.445298 0.000000 13 O 1.445757 2.490024 0.000000 14 C 1.782620 2.639443 2.653134 0.000000 15 H 2.435125 3.538326 2.748788 1.108457 0.000000 16 H 2.436450 2.785222 3.278392 1.107872 1.748370 17 C 1.782620 2.639443 2.653134 2.669563 3.247819 18 H 2.436450 2.785222 3.278392 3.608410 4.298747 19 H 2.435125 3.538326 2.748788 3.247819 3.491078 16 17 18 19 16 H 0.000000 17 C 3.608411 0.000000 18 H 4.417670 1.107872 0.000000 19 H 4.298747 1.108457 1.748370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084527 0.6919698 0.6156457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806176530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386554415E-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 -0.000109448 0.000004498 0.000518717 2 6 -0.000109449 -0.000004499 0.000518717 3 6 -0.000170397 0.000028354 -0.000113033 4 6 -0.000231610 -0.000010786 -0.000809598 5 6 -0.000231611 0.000010786 -0.000809603 6 6 -0.000170397 -0.000028354 -0.000113032 7 1 -0.000013809 0.000002451 -0.000010301 8 1 -0.000013355 0.000003689 -0.000116508 9 1 -0.000013355 -0.000003689 -0.000116509 10 1 -0.000013809 -0.000002451 -0.000010303 11 16 0.000403506 0.000000000 0.000140583 12 8 0.001776334 0.000000000 -0.000195034 13 8 -0.000805920 0.000000000 -0.001206068 14 6 -0.000112153 0.000076553 0.000929099 15 1 -0.000018290 0.000055291 0.000117593 16 1 -0.000017897 -0.000045060 0.000114294 17 6 -0.000112153 -0.000076553 0.000929101 18 1 -0.000017897 0.000045059 0.000114292 19 1 -0.000018291 -0.000055289 0.000117592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776334 RMS 0.000406150 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 = 0.009533105 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89747 # 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 -0.721409 0.710817 -0.247837 2 6 0 -0.721409 -0.710817 -0.247837 3 6 0 -1.919280 -1.410668 -0.139130 4 6 0 -3.121567 -0.697572 -0.015126 5 6 0 -3.121567 0.697572 -0.015127 6 6 0 -1.919280 1.410668 -0.139131 7 1 0 -1.925583 -2.498964 -0.136875 8 1 0 -4.059651 -1.242115 0.086892 9 1 0 -4.059651 1.242115 0.086891 10 1 0 -1.925583 2.498964 -0.136876 11 16 0 1.725217 0.000000 0.149830 12 8 0 1.917953 0.000000 1.582250 13 8 0 2.886207 0.000000 -0.711888 14 6 0 0.632692 1.335648 -0.296759 15 1 0 0.858013 1.754929 -1.297928 16 1 0 0.716069 2.204429 0.385810 17 6 0 0.632692 -1.335648 -0.296759 18 1 0 0.716069 -2.204429 0.385811 19 1 0 0.858013 -1.754930 -1.297927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821335 2.430133 1.403344 7 H 3.430021 2.158660 1.088317 2.165690 3.415120 8 H 3.881990 3.396789 2.158861 1.089466 2.157034 9 H 3.396789 3.881990 3.416069 2.157034 1.089466 10 H 2.158660 3.430021 3.909637 3.415120 2.165690 11 S 2.578639 2.578639 3.918653 4.899503 4.899503 12 O 3.289485 3.289485 4.435932 5.332446 5.332446 13 O 3.706143 3.706143 5.040907 6.088139 6.088139 14 C 1.492111 2.454384 3.752287 4.278757 3.818497 15 H 2.165048 3.110815 4.367742 4.847412 4.312846 16 H 2.167655 3.311573 4.504393 4.828024 4.142320 17 C 2.454384 1.492111 2.557936 3.818497 4.278757 18 H 3.311573 2.167655 2.801908 4.142320 4.828024 19 H 3.110815 2.165048 3.028974 4.312846 4.847412 6 7 8 9 10 6 C 0.000000 7 H 3.909637 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997928 4.312770 2.486762 0.000000 11 S 3.918653 4.433436 5.917052 5.917052 4.433436 12 O 4.435932 4.896221 6.285753 6.285753 4.896221 13 O 5.040907 5.452410 7.101115 7.101115 5.452410 14 C 2.557936 4.612438 5.367507 4.708930 2.814896 15 H 3.028974 5.214600 5.923125 5.134600 3.106450 16 H 2.801908 5.419726 5.897077 4.880871 2.708925 17 C 3.752287 2.814896 4.708930 5.367507 4.612438 18 H 4.504393 2.708925 4.880871 5.897077 5.419726 19 H 4.367742 3.106450 5.134600 5.923125 5.214600 11 12 13 14 15 11 S 0.000000 12 O 1.445328 0.000000 13 O 1.445842 2.490097 0.000000 14 C 1.782416 2.639418 2.652285 0.000000 15 H 2.434712 3.535346 2.745322 1.108560 0.000000 16 H 2.435893 2.781277 3.282369 1.107986 1.748477 17 C 1.782416 2.639418 2.652285 2.671296 3.256497 18 H 2.435893 2.781277 3.282369 3.606244 4.304840 19 H 2.434712 3.535346 2.745322 3.256497 3.509859 16 17 18 19 16 H 0.000000 17 C 3.606244 0.000000 18 H 4.408859 1.107986 0.000000 19 H 4.304839 1.108560 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098534 0.6908909 0.6145997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189608859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451614356E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000104215 0.000004957 0.000494356 2 6 -0.000104215 -0.000004956 0.000494356 3 6 -0.000157952 0.000027702 -0.000109643 4 6 -0.000210698 -0.000010663 -0.000774053 5 6 -0.000210697 0.000010662 -0.000774050 6 6 -0.000157952 -0.000027702 -0.000109644 7 1 -0.000012778 0.000002399 -0.000009970 8 1 -0.000011103 0.000003660 -0.000111227 9 1 -0.000011103 -0.000003660 -0.000111225 10 1 -0.000012778 -0.000002399 -0.000009969 11 16 0.000376175 0.000000000 0.000135064 12 8 0.001694260 0.000000000 -0.000206205 13 8 -0.000794691 0.000000000 -0.001144239 14 6 -0.000106435 0.000072465 0.000894244 15 1 -0.000017443 0.000052496 0.000114820 16 1 -0.000017249 -0.000044972 0.000109159 17 6 -0.000106435 -0.000072464 0.000894244 18 1 -0.000017249 0.000044973 0.000109161 19 1 -0.000017442 -0.000052497 0.000114820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694260 RMS 0.000388564 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 = 0.010063529 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14177 # 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 -0.722554 0.710741 -0.241416 2 6 0 -0.722554 -0.710742 -0.241416 3 6 0 -1.921246 -1.410559 -0.140579 4 6 0 -3.124402 -0.697590 -0.025192 5 6 0 -3.124402 0.697590 -0.025192 6 6 0 -1.921246 1.410559 -0.140579 7 1 0 -1.927505 -2.498863 -0.138441 8 1 0 -4.063208 -1.242141 0.069871 9 1 0 -4.063208 1.242141 0.069870 10 1 0 -1.927505 2.498862 -0.138442 11 16 0 1.726831 0.000000 0.150420 12 8 0 1.934563 0.000000 1.580774 13 8 0 2.878829 0.000000 -0.723417 14 6 0 0.631191 1.336498 -0.285068 15 1 0 0.855845 1.764353 -1.282865 16 1 0 0.713510 2.199889 0.404616 17 6 0 0.631191 -1.336498 -0.285068 18 1 0 0.713510 -2.199888 0.404617 19 1 0 0.855845 -1.764353 -1.282865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 H 3.429879 2.158677 1.088324 2.165634 3.415069 8 H 3.882090 3.396948 2.158855 1.089464 2.157070 9 H 3.396948 3.882090 3.416008 2.157070 1.089464 10 H 2.158677 3.429879 3.909427 3.415069 2.165634 11 S 2.580345 2.580345 3.922094 4.904277 4.904277 12 O 3.299364 3.299364 4.451966 5.353399 5.353399 13 O 3.702356 3.702356 5.036874 6.083825 6.083825 14 C 1.492013 2.454735 3.752617 4.278963 3.818405 15 H 2.164730 3.114812 4.370025 4.846160 4.308374 16 H 2.167302 3.309291 4.502722 4.828010 4.143815 17 C 2.454735 1.492013 2.557596 3.818405 4.278963 18 H 3.309291 2.167302 2.803965 4.143815 4.828010 19 H 3.114812 2.164730 3.023611 4.308374 4.846160 6 7 8 9 10 6 C 0.000000 7 H 3.909427 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484282 0.000000 10 H 1.088324 4.997725 4.312741 2.486759 0.000000 11 S 3.922094 4.436432 5.922327 5.922327 4.436432 12 O 4.451965 4.910762 6.308645 6.308645 4.910762 13 O 5.036874 5.448611 7.096767 7.096767 5.448611 14 C 2.557596 4.612853 5.367751 4.708744 2.814163 15 H 3.023611 5.218405 5.921654 5.128322 3.097781 16 H 2.803965 5.417392 5.897174 4.883275 2.712795 17 C 3.752617 2.814163 4.708744 5.367751 4.612853 18 H 4.502722 2.712795 4.883275 5.897174 5.417392 19 H 4.370025 3.097781 5.128322 5.921654 5.218405 11 12 13 14 15 11 S 0.000000 12 O 1.445360 0.000000 13 O 1.445922 2.490167 0.000000 14 C 1.782219 2.639389 2.651463 0.000000 15 H 2.434309 3.532280 2.741968 1.108660 0.000000 16 H 2.435353 2.777378 3.286423 1.108099 1.748583 17 C 1.782219 2.639389 2.651463 2.672996 3.265171 18 H 2.435353 2.777378 3.286423 3.603952 4.310807 19 H 2.434309 3.532280 2.741968 3.265171 3.528706 16 17 18 19 16 H 0.000000 17 C 3.603952 0.000000 18 H 4.399777 1.108099 0.000000 19 H 4.310807 1.108660 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111878 0.6898501 0.6135907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594188748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427531702E-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 -0.000099097 0.000005410 0.000470670 2 6 -0.000099097 -0.000005410 0.000470670 3 6 -0.000146052 0.000027068 -0.000106175 4 6 -0.000190925 -0.000010533 -0.000739246 5 6 -0.000190925 0.000010533 -0.000739249 6 6 -0.000146053 -0.000027069 -0.000106174 7 1 -0.000011794 0.000002349 -0.000009631 8 1 -0.000008984 0.000003632 -0.000106067 9 1 -0.000008984 -0.000003632 -0.000106068 10 1 -0.000011794 -0.000002349 -0.000009633 11 16 0.000350197 0.000000000 0.000129582 12 8 0.001613830 0.000000000 -0.000216157 13 8 -0.000782168 0.000000000 -0.001083910 14 6 -0.000100840 0.000068450 0.000859634 15 1 -0.000016635 0.000049702 0.000112019 16 1 -0.000016601 -0.000044833 0.000104041 17 6 -0.000100841 -0.000068450 0.000859634 18 1 -0.000016601 0.000044833 0.000104040 19 1 -0.000016636 -0.000049701 0.000112019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613830 RMS 0.000371351 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 = 0.010634546 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38608 # 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 -0.723685 0.710667 -0.235023 2 6 0 -0.723685 -0.710667 -0.235023 3 6 0 -1.923142 -1.410453 -0.142045 4 6 0 -3.127100 -0.697607 -0.035244 5 6 0 -3.127100 0.697607 -0.035244 6 6 0 -1.923142 1.410453 -0.142045 7 1 0 -1.929357 -2.498764 -0.140022 8 1 0 -4.066576 -1.242166 0.052892 9 1 0 -4.066576 1.242166 0.052891 10 1 0 -1.929357 2.498764 -0.140023 11 16 0 1.728387 0.000000 0.151009 12 8 0 1.951117 0.000000 1.579139 13 8 0 2.871250 0.000000 -0.734866 14 6 0 0.629697 1.337331 -0.273317 15 1 0 0.853719 1.773804 -1.267626 16 1 0 0.710943 2.195211 0.423511 17 6 0 0.629697 -1.337331 -0.273317 18 1 0 0.710943 -2.195211 0.423512 19 1 0 0.853719 -1.773805 -1.267625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429987 1.403235 7 H 3.429740 2.158693 1.088331 2.165579 3.415019 8 H 3.882187 3.397102 2.158849 1.089462 2.157106 9 H 3.397102 3.882187 3.415948 2.157106 1.089462 10 H 2.158693 3.429740 3.909222 3.415019 2.165579 11 S 2.582000 2.582000 3.925420 4.908880 4.908880 12 O 3.309199 3.309199 4.467856 5.374121 5.374121 13 O 3.698439 3.698439 5.032595 6.079172 6.079172 14 C 1.491917 2.455078 3.752937 4.279156 3.818304 15 H 2.164425 3.118826 4.372343 4.844952 4.303939 16 H 2.166955 3.306955 4.501007 4.827984 4.145340 17 C 2.455078 1.491917 2.557257 3.818304 4.279156 18 H 3.306955 2.166955 2.806083 4.145340 4.827984 19 H 3.118826 2.164425 3.018264 4.303939 4.844952 6 7 8 9 10 6 C 0.000000 7 H 3.909222 0.000000 8 H 3.415948 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997528 4.312712 2.486757 0.000000 11 S 3.925420 4.439325 5.927411 5.927411 4.439325 12 O 4.467856 4.925182 6.331275 6.331275 4.925182 13 O 5.032595 5.444583 7.092035 7.092035 5.444583 14 C 2.557257 4.613257 5.367979 4.708550 2.813440 15 H 3.018264 5.222245 5.920232 5.122081 3.089104 16 H 2.806083 5.414993 5.897254 4.885728 2.716780 17 C 3.752937 2.813440 4.708550 5.367979 4.613257 18 H 4.501007 2.716780 4.885728 5.897254 5.414993 19 H 4.372343 3.089104 5.122081 5.920232 5.222245 11 12 13 14 15 11 S 0.000000 12 O 1.445394 0.000000 13 O 1.445998 2.490234 0.000000 14 C 1.782029 2.639356 2.650668 0.000000 15 H 2.433917 3.529127 2.738731 1.108758 0.000000 16 H 2.434831 2.773528 3.290550 1.108210 1.748689 17 C 1.782029 2.639356 2.650668 2.674662 3.273836 18 H 2.434831 2.773528 3.290550 3.601531 4.316644 19 H 2.433917 3.529127 2.738730 3.273836 3.547609 16 17 18 19 16 H 0.000000 17 C 3.601531 0.000000 18 H 4.390422 1.108210 0.000000 19 H 4.316644 1.108758 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124575 0.6888475 0.6126187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019917881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316075496E-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=3.83D-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=1.43D-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 -0.000094109 0.000005879 0.000447642 2 6 -0.000094108 -0.000005878 0.000447643 3 6 -0.000134672 0.000026453 -0.000102636 4 6 -0.000172268 -0.000010381 -0.000705178 5 6 -0.000172267 0.000010381 -0.000705172 6 6 -0.000134672 -0.000026453 -0.000102634 7 1 -0.000010857 0.000002300 -0.000009290 8 1 -0.000006995 0.000003603 -0.000101033 9 1 -0.000006994 -0.000003604 -0.000101030 10 1 -0.000010857 -0.000002300 -0.000009287 11 16 0.000325538 0.000000000 0.000124137 12 8 0.001535049 0.000000000 -0.000224927 13 8 -0.000768417 -0.000000001 -0.001025060 14 6 -0.000095363 0.000064506 0.000825287 15 1 -0.000015869 0.000046908 0.000109188 16 1 -0.000015953 -0.000044640 0.000098936 17 6 -0.000095363 -0.000064505 0.000825286 18 1 -0.000015954 0.000044641 0.000098939 19 1 -0.000015869 -0.000046911 0.000109189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535049 RMS 0.000354506 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 = 0.011251743 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63038 # 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 -0.724802 0.710595 -0.228656 2 6 0 -0.724802 -0.710595 -0.228655 3 6 0 -1.924968 -1.410350 -0.143527 4 6 0 -3.129663 -0.697625 -0.045283 5 6 0 -3.129663 0.697625 -0.045283 6 6 0 -1.924968 1.410350 -0.143528 7 1 0 -1.931138 -2.498668 -0.141619 8 1 0 -4.069755 -1.242191 0.035954 9 1 0 -4.069755 1.242191 0.035953 10 1 0 -1.931138 2.498668 -0.141620 11 16 0 1.729883 0.000000 0.151598 12 8 0 1.967611 0.000000 1.577345 13 8 0 2.863469 0.000000 -0.746233 14 6 0 0.628210 1.338145 -0.261508 15 1 0 0.851634 1.783279 -1.252211 16 1 0 0.708367 2.190396 0.442490 17 6 0 0.628210 -1.338145 -0.261508 18 1 0 0.708367 -2.190395 0.442491 19 1 0 0.851634 -1.783280 -1.252210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820700 2.429917 1.403182 7 H 3.429605 2.158710 1.088337 2.165526 3.414972 8 H 3.882280 3.397252 2.158842 1.089460 2.157141 9 H 3.397252 3.882280 3.415888 2.157141 1.089460 10 H 2.158710 3.429605 3.909023 3.414972 2.165526 11 S 2.583605 2.583605 3.928629 4.913312 4.913312 12 O 3.318987 3.318987 4.483600 5.394610 5.394610 13 O 3.694390 3.694390 5.028069 6.074179 6.074179 14 C 1.491824 2.455414 3.753247 4.279337 3.818197 15 H 2.164132 3.122855 4.374696 4.843789 4.299540 16 H 2.166615 3.304566 4.499249 4.827946 4.146898 17 C 2.455414 1.491824 2.556922 3.818197 4.279337 18 H 3.304566 2.166615 2.808263 4.146898 4.827946 19 H 3.122855 2.164132 3.012935 4.299540 4.843789 6 7 8 9 10 6 C 0.000000 7 H 3.909023 0.000000 8 H 3.415888 2.486755 0.000000 9 H 2.158842 4.312684 2.484382 0.000000 10 H 1.088337 4.997336 4.312684 2.486755 0.000000 11 S 3.928629 4.442115 5.932302 5.932302 4.442115 12 O 4.483600 4.939476 6.353638 6.353638 4.939476 13 O 5.028069 5.440327 7.086921 7.086921 5.440327 14 C 2.556922 4.613650 5.368192 4.708350 2.812729 15 H 3.012935 5.226118 5.918860 5.115878 3.080424 16 H 2.808263 5.412530 5.897319 4.888232 2.720882 17 C 3.753247 2.812729 4.708350 5.368192 4.613650 18 H 4.499249 2.720882 4.888232 5.897319 5.412530 19 H 4.374696 3.080424 5.115878 5.918860 5.226118 11 12 13 14 15 11 S 0.000000 12 O 1.445431 0.000000 13 O 1.446070 2.490297 0.000000 14 C 1.781846 2.639320 2.649901 0.000000 15 H 2.433534 3.525887 2.735613 1.108853 0.000000 16 H 2.434327 2.769734 3.294748 1.108318 1.748794 17 C 1.781846 2.639320 2.649901 2.676291 3.282484 18 H 2.434327 2.769734 3.294748 3.598978 4.322341 19 H 2.433534 3.525887 2.735613 3.282484 3.566559 16 17 18 19 16 H 0.000000 17 C 3.598978 0.000000 18 H 4.380791 1.108318 0.000000 19 H 4.322341 1.108853 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136642 0.6878829 0.6116835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466802235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995118981375E-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 -0.000089219 0.000006285 0.000425250 2 6 -0.000089220 -0.000006287 0.000425247 3 6 -0.000123876 0.000025860 -0.000099017 4 6 -0.000154654 -0.000010280 -0.000671829 5 6 -0.000154655 0.000010280 -0.000671842 6 6 -0.000123877 -0.000025860 -0.000099021 7 1 -0.000009964 0.000002252 -0.000008939 8 1 -0.000005131 0.000003577 -0.000096110 9 1 -0.000005131 -0.000003577 -0.000096115 10 1 -0.000009964 -0.000002252 -0.000008944 11 16 0.000302189 0.000000000 0.000118719 12 8 0.001457915 -0.000000001 -0.000232498 13 8 -0.000753485 0.000000001 -0.000967689 14 6 -0.000090019 0.000060664 0.000791210 15 1 -0.000015137 0.000044122 0.000106328 16 1 -0.000015307 -0.000044393 0.000093859 17 6 -0.000090020 -0.000060665 0.000791212 18 1 -0.000015306 0.000044391 0.000093854 19 1 -0.000015138 -0.000044116 0.000106326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457915 RMS 0.000338022 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 = 0.011916268 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87468 # 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 -0.725903 0.710524 -0.222314 2 6 0 -0.725903 -0.710524 -0.222314 3 6 0 -1.926724 -1.410250 -0.145025 4 6 0 -3.132091 -0.697642 -0.055308 5 6 0 -3.132091 0.697642 -0.055309 6 6 0 -1.926724 1.410250 -0.145026 7 1 0 -1.932848 -2.498575 -0.143229 8 1 0 -4.072746 -1.242214 0.019058 9 1 0 -4.072746 1.242214 0.019057 10 1 0 -1.932848 2.498575 -0.143231 11 16 0 1.731320 0.000000 0.152187 12 8 0 1.984043 0.000000 1.575391 13 8 0 2.855488 0.000000 -0.757517 14 6 0 0.626730 1.338940 -0.249643 15 1 0 0.849588 1.792773 -1.236622 16 1 0 0.705784 2.185441 0.461547 17 6 0 0.626730 -1.338940 -0.249642 18 1 0 0.705785 -2.185441 0.461547 19 1 0 0.849588 -1.792773 -1.236622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 H 3.429474 2.158725 1.088344 2.165473 3.414926 8 H 3.882371 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882371 3.415831 2.157175 1.089459 10 H 2.158725 3.429474 3.908830 3.414926 2.165473 11 S 2.585157 2.585157 3.931721 4.917573 4.917574 12 O 3.328723 3.328723 4.499193 5.414861 5.414861 13 O 3.690210 3.690210 5.023296 6.068847 6.068847 14 C 1.491733 2.455741 3.753547 4.279506 3.818084 15 H 2.163852 3.126898 4.377082 4.842669 4.295182 16 H 2.166281 3.302122 4.497446 4.827898 4.148491 17 C 2.455741 1.491733 2.556591 3.818084 4.279506 18 H 3.302122 2.166281 2.810508 4.148491 4.827898 19 H 3.126898 2.163852 3.007627 4.295182 4.842669 6 7 8 9 10 6 C 0.000000 7 H 3.908830 0.000000 8 H 3.415831 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997150 4.312656 2.486754 0.000000 11 S 3.931721 4.444803 5.937003 5.937003 4.444803 12 O 4.499193 4.953642 6.375733 6.375733 4.953642 13 O 5.023296 5.435843 7.081426 7.081426 5.435843 14 C 2.556591 4.614031 5.368392 4.708145 2.812030 15 H 3.007627 5.230021 5.917538 5.109718 3.071744 16 H 2.810508 5.410004 5.897370 4.890790 2.725103 17 C 3.753547 2.812030 4.708145 5.368392 4.614031 18 H 4.497447 2.725103 4.890790 5.897370 5.410004 19 H 4.377082 3.071745 5.109718 5.917537 5.230021 11 12 13 14 15 11 S 0.000000 12 O 1.445469 0.000000 13 O 1.446138 2.490357 0.000000 14 C 1.781669 2.639282 2.649162 0.000000 15 H 2.433162 3.522562 2.732620 1.108945 0.000000 16 H 2.433841 2.765999 3.299015 1.108424 1.748898 17 C 1.781669 2.639282 2.649162 2.677880 3.291112 18 H 2.433841 2.765999 3.299014 3.596290 4.327891 19 H 2.433161 3.522562 2.732619 3.291112 3.585545 16 17 18 19 16 H 0.000000 17 C 3.596290 0.000000 18 H 4.370882 1.108424 0.000000 19 H 4.327891 1.108945 1.748898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148094 0.6869562 0.6107850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934842129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996837948518E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000084454 0.000006685 0.000403465 2 6 -0.000084452 -0.000006683 0.000403468 3 6 -0.000113596 0.000025286 -0.000095344 4 6 -0.000138077 -0.000010176 -0.000639209 5 6 -0.000138077 0.000010175 -0.000639204 6 6 -0.000113594 -0.000025286 -0.000095347 7 1 -0.000009119 0.000002206 -0.000008594 8 1 -0.000003388 0.000003550 -0.000091314 9 1 -0.000003387 -0.000003550 -0.000091311 10 1 -0.000009118 -0.000002206 -0.000008591 11 16 0.000280086 0.000000000 0.000113328 12 8 0.001382427 -0.000000001 -0.000238865 13 8 -0.000737399 0.000000000 -0.000911797 14 6 -0.000084798 0.000056924 0.000757418 15 1 -0.000014468 0.000041333 0.000103439 16 1 -0.000014661 -0.000044088 0.000088801 17 6 -0.000084797 -0.000056921 0.000757414 18 1 -0.000014662 0.000044089 0.000088804 19 1 -0.000014467 -0.000041336 0.000103439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382427 RMS 0.000321888 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 = 0.012633842 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11899 # 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 -0.726987 0.710456 -0.215998 2 6 0 -0.726987 -0.710456 -0.215998 3 6 0 -1.928408 -1.410153 -0.146539 4 6 0 -3.134384 -0.697659 -0.065320 5 6 0 -3.134384 0.697659 -0.065320 6 6 0 -1.928408 1.410153 -0.146539 7 1 0 -1.934486 -2.498485 -0.144853 8 1 0 -4.075550 -1.242237 0.002202 9 1 0 -4.075550 1.242236 0.002201 10 1 0 -1.934486 2.498485 -0.144854 11 16 0 1.732698 0.000000 0.152775 12 8 0 2.000410 0.000000 1.573276 13 8 0 2.847308 0.000000 -0.768715 14 6 0 0.625259 1.339714 -0.237723 15 1 0 0.847582 1.802279 -1.220861 16 1 0 0.703196 2.180347 0.480674 17 6 0 0.625259 -1.339714 -0.237722 18 1 0 0.703197 -2.180347 0.480675 19 1 0 0.847582 -1.802279 -1.220860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 H 3.429346 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397539 2.158828 1.089457 2.157208 9 H 3.397539 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429346 3.908643 3.414882 2.165423 11 S 2.586657 2.586657 3.934695 4.921665 4.921665 12 O 3.338405 3.338405 4.514633 5.434872 5.434872 13 O 3.685896 3.685896 5.018277 6.063179 6.063179 14 C 1.491645 2.456061 3.753838 4.279664 3.817967 15 H 2.163584 3.130951 4.379499 4.841593 4.290864 16 H 2.165955 3.299624 4.495602 4.827842 4.150120 17 C 2.456061 1.491645 2.556265 3.817967 4.279664 18 H 3.299624 2.165955 2.812817 4.150120 4.827842 19 H 3.130951 2.163584 3.002341 4.290864 4.841593 6 7 8 9 10 6 C 0.000000 7 H 3.908643 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996970 4.312630 2.486753 0.000000 11 S 3.934695 4.447387 5.941512 5.941512 4.447387 12 O 4.514633 4.967676 6.397555 6.397555 4.967676 13 O 5.018277 5.431131 7.075552 7.075552 5.431131 14 C 2.556265 4.614400 5.368578 4.707936 2.811346 15 H 3.002341 5.233953 5.916264 5.103602 3.063069 16 H 2.812817 5.407414 5.897409 4.893404 2.729444 17 C 3.753838 2.811346 4.707937 5.368578 4.614400 18 H 4.495602 2.729444 4.893404 5.897409 5.407414 19 H 4.379499 3.063069 5.103602 5.916264 5.233953 11 12 13 14 15 11 S 0.000000 12 O 1.445509 0.000000 13 O 1.446202 2.490414 0.000000 14 C 1.781500 2.639241 2.648451 0.000000 15 H 2.432800 3.519151 2.729753 1.109033 0.000000 16 H 2.433373 2.762328 3.303348 1.108528 1.749002 17 C 1.781500 2.639241 2.648451 2.679427 3.299713 18 H 2.433373 2.762328 3.303348 3.593466 4.333288 19 H 2.432800 3.519151 2.729753 3.299713 3.604558 16 17 18 19 16 H 0.000000 17 C 3.593466 0.000000 18 H 4.360694 1.108528 0.000000 19 H 4.333288 1.109033 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158948 0.6860673 0.6099231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424040207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474636787E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000079859 0.000007152 0.000382306 2 6 -0.000079860 -0.000007153 0.000382301 3 6 -0.000103756 0.000024732 -0.000091629 4 6 -0.000122548 -0.000010002 -0.000607260 5 6 -0.000122548 0.000010002 -0.000607269 6 6 -0.000103757 -0.000024732 -0.000091631 7 1 -0.000008317 0.000002163 -0.000008238 8 1 -0.000001758 0.000003525 -0.000086626 9 1 -0.000001759 -0.000003524 -0.000086630 10 1 -0.000008317 -0.000002163 -0.000008242 11 16 0.000259142 0.000000000 0.000107990 12 8 0.001308579 -0.000000002 -0.000244123 13 8 -0.000720204 0.000000001 -0.000857355 14 6 -0.000079691 0.000053250 0.000723906 15 1 -0.000013809 0.000038572 0.000100523 16 1 -0.000014019 -0.000043731 0.000083776 17 6 -0.000079691 -0.000053251 0.000723906 18 1 -0.000014018 0.000043729 0.000083771 19 1 -0.000013810 -0.000038568 0.000100522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308579 RMS 0.000306097 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 = 0.013415079 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36329 # 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 -0.728055 0.710389 -0.209706 2 6 0 -0.728055 -0.710389 -0.209706 3 6 0 -1.930021 -1.410060 -0.148066 4 6 0 -3.136542 -0.697676 -0.075317 5 6 0 -3.136542 0.697676 -0.075318 6 6 0 -1.930021 1.410060 -0.148067 7 1 0 -1.936052 -2.498398 -0.146490 8 1 0 -4.078168 -1.242258 -0.014613 9 1 0 -4.078168 1.242258 -0.014614 10 1 0 -1.936052 2.498398 -0.146491 11 16 0 1.734017 0.000000 0.153361 12 8 0 2.016708 0.000000 1.571000 13 8 0 2.838931 0.000000 -0.779825 14 6 0 0.623795 1.340465 -0.225750 15 1 0 0.845613 1.811794 -1.204929 16 1 0 0.700604 2.175113 0.499868 17 6 0 0.623795 -1.340465 -0.225750 18 1 0 0.700604 -2.175113 0.499869 19 1 0 0.845613 -1.811794 -1.204928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 H 3.429223 2.158756 1.088356 2.165373 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158756 3.429223 3.908463 3.414840 2.165373 11 S 2.588102 2.588102 3.937550 4.925586 4.925586 12 O 3.348028 3.348028 4.529915 5.454641 5.454641 13 O 3.681450 3.681450 5.013012 6.057175 6.057175 14 C 1.491560 2.456371 3.754118 4.279812 3.817846 15 H 2.163329 3.135013 4.381945 4.840560 4.286589 16 H 2.165636 3.297072 4.493714 4.827779 4.151789 17 C 2.456371 1.491560 2.555945 3.817846 4.279812 18 H 3.297072 2.165636 2.815194 4.151789 4.827779 19 H 3.135013 2.163329 2.997080 4.286589 4.840560 6 7 8 9 10 6 C 0.000000 7 H 3.908463 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996796 4.312605 2.486753 0.000000 11 S 3.937550 4.449867 5.945832 5.945832 4.449867 12 O 4.529915 4.981574 6.419103 6.419104 4.981574 13 O 5.013012 5.426193 7.069301 7.069301 5.426193 14 C 2.555945 4.614756 5.368752 4.707726 2.810678 15 H 2.997080 5.237911 5.915040 5.097533 3.054403 16 H 2.815194 5.404761 5.897438 4.896077 2.733908 17 C 3.754118 2.810678 4.707726 5.368752 4.614756 18 H 4.493714 2.733908 4.896077 5.897438 5.404761 19 H 4.381945 3.054403 5.097533 5.915040 5.237910 11 12 13 14 15 11 S 0.000000 12 O 1.445550 0.000000 13 O 1.446261 2.490468 0.000000 14 C 1.781338 2.639198 2.647767 0.000000 15 H 2.432450 3.515657 2.727018 1.109119 0.000000 16 H 2.432925 2.758726 3.307744 1.108629 1.749103 17 C 1.781338 2.639198 2.647767 2.680931 3.308282 18 H 2.432925 2.758726 3.307744 3.590503 4.338523 19 H 2.432450 3.515657 2.727018 3.308282 3.623588 16 17 18 19 16 H 0.000000 17 C 3.590503 0.000000 18 H 4.350225 1.108629 0.000000 19 H 4.338523 1.109119 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169220 0.6852160 0.6090976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934385506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003066351 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075359 0.000007506 0.000361706 2 6 -0.000075357 -0.000007504 0.000361713 3 6 -0.000094527 0.000024200 -0.000087844 4 6 -0.000107940 -0.000009922 -0.000576014 5 6 -0.000107940 0.000009922 -0.000576007 6 6 -0.000094527 -0.000024200 -0.000087846 7 1 -0.000007557 0.000002121 -0.000007886 8 1 -0.000000244 0.000003498 -0.000082061 9 1 -0.000000243 -0.000003499 -0.000082058 10 1 -0.000007557 -0.000002121 -0.000007883 11 16 0.000239418 0.000000000 0.000102735 12 8 0.001236345 -0.000000001 -0.000248266 13 8 -0.000701958 0.000000001 -0.000804362 14 6 -0.000074720 0.000049720 0.000690684 15 1 -0.000013179 0.000035810 0.000097574 16 1 -0.000013378 -0.000043313 0.000078778 17 6 -0.000074720 -0.000049717 0.000690680 18 1 -0.000013379 0.000043314 0.000078782 19 1 -0.000013179 -0.000035815 0.000097575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236345 RMS 0.000290641 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 = 0.014257853 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60759 # 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 -0.729105 0.710325 -0.203438 2 6 0 -0.729105 -0.710325 -0.203437 3 6 0 -1.931561 -1.409970 -0.149607 4 6 0 -3.138566 -0.697693 -0.085300 5 6 0 -3.138566 0.697693 -0.085301 6 6 0 -1.931561 1.409970 -0.149608 7 1 0 -1.937546 -2.498314 -0.148138 8 1 0 -4.080601 -1.242278 -0.031388 9 1 0 -4.080601 1.242278 -0.031389 10 1 0 -1.937546 2.498314 -0.148140 11 16 0 1.735277 0.000000 0.153946 12 8 0 2.032935 0.000000 1.568562 13 8 0 2.830357 0.000000 -0.790845 14 6 0 0.622341 1.341194 -0.213727 15 1 0 0.843682 1.821311 -1.188828 16 1 0 0.698009 2.169737 0.519121 17 6 0 0.622341 -1.341194 -0.213726 18 1 0 0.698009 -2.169737 0.519122 19 1 0 0.843682 -1.821312 -1.188827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 H 3.429103 2.158771 1.088362 2.165326 3.414800 8 H 3.882626 3.397808 2.158812 1.089454 2.157272 9 H 3.397808 3.882626 3.415665 2.157272 1.089454 10 H 2.158771 3.429103 3.908289 3.414800 2.165326 11 S 2.589492 2.589492 3.940287 4.929337 4.929337 12 O 3.357590 3.357590 4.545036 5.474163 5.474163 13 O 3.676871 3.676871 5.007500 6.050835 6.050835 14 C 1.491478 2.456672 3.754387 4.279950 3.817723 15 H 2.163087 3.139082 4.384419 4.839571 4.282358 16 H 2.165325 3.294465 4.491785 4.827710 4.153498 17 C 2.456672 1.491478 2.555632 3.817723 4.279950 18 H 3.294465 2.165325 2.817638 4.153498 4.827710 19 H 3.139081 2.163087 2.991847 4.282357 4.839571 6 7 8 9 10 6 C 0.000000 7 H 3.908289 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996628 4.312580 2.486753 0.000000 11 S 3.940287 4.452242 5.949962 5.949962 4.452242 12 O 4.545036 4.995334 6.440374 6.440374 4.995334 13 O 5.007500 5.421028 7.062674 7.062674 5.421028 14 C 2.555632 4.615100 5.368914 4.707514 2.810027 15 H 2.991847 5.241891 5.913866 5.091513 3.045750 16 H 2.817638 5.402045 5.897459 4.898811 2.738494 17 C 3.754387 2.810027 4.707514 5.368914 4.615100 18 H 4.491786 2.738494 4.898811 5.897459 5.402045 19 H 4.384418 3.045750 5.091513 5.913865 5.241891 11 12 13 14 15 11 S 0.000000 12 O 1.445593 0.000000 13 O 1.446316 2.490519 0.000000 14 C 1.781183 2.639153 2.647112 0.000000 15 H 2.432110 3.512079 2.724416 1.109201 0.000000 16 H 2.432496 2.755197 3.312202 1.108727 1.749203 17 C 1.781183 2.639153 2.647112 2.682388 3.316814 18 H 2.432496 2.755197 3.312201 3.587398 4.343590 19 H 2.432110 3.512079 2.724416 3.316814 3.642623 16 17 18 19 16 H 0.000000 17 C 3.587398 0.000000 18 H 4.339474 1.108727 0.000000 19 H 4.343590 1.109201 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178925 0.6844022 0.6083084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465880826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150760116 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=4.23D-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 -0.000071017 0.000007918 0.000341697 2 6 -0.000071018 -0.000007919 0.000341694 3 6 -0.000085726 0.000023689 -0.000084039 4 6 -0.000094313 -0.000009780 -0.000545422 5 6 -0.000094313 0.000009780 -0.000545423 6 6 -0.000085726 -0.000023689 -0.000084038 7 1 -0.000006841 0.000002080 -0.000007528 8 1 0.000001168 0.000003475 -0.000077591 9 1 0.000001167 -0.000003475 -0.000077592 10 1 -0.000006841 -0.000002080 -0.000007529 11 16 0.000220768 0.000000001 0.000097534 12 8 0.001165727 -0.000000001 -0.000251301 13 8 -0.000682660 0.000000000 -0.000752803 14 6 -0.000069863 0.000046274 0.000657750 15 1 -0.000012584 0.000033079 0.000094599 16 1 -0.000012740 -0.000042839 0.000073821 17 6 -0.000069863 -0.000046275 0.000657752 18 1 -0.000012740 0.000042840 0.000073819 19 1 -0.000012584 -0.000033077 0.000094601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165727 RMS 0.000275508 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 = 0.015174917 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85190 # 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 -0.730138 0.710262 -0.197192 2 6 0 -0.730138 -0.710262 -0.197191 3 6 0 -1.933028 -1.409883 -0.151161 4 6 0 -3.140455 -0.697709 -0.095269 5 6 0 -3.140455 0.697709 -0.095270 6 6 0 -1.933028 1.409883 -0.151162 7 1 0 -1.938967 -2.498234 -0.149797 8 1 0 -4.082850 -1.242298 -0.048124 9 1 0 -4.082850 1.242298 -0.048125 10 1 0 -1.938967 2.498234 -0.149799 11 16 0 1.736479 0.000000 0.154530 12 8 0 2.049088 0.000000 1.565962 13 8 0 2.821588 0.000000 -0.801773 14 6 0 0.620895 1.341898 -0.201655 15 1 0 0.841786 1.830827 -1.172560 16 1 0 0.695412 2.164220 0.538427 17 6 0 0.620895 -1.341898 -0.201654 18 1 0 0.695412 -2.164220 0.538428 19 1 0 0.841786 -1.830827 -1.172559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 H 3.428988 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397935 2.158804 1.089453 2.157303 9 H 3.397935 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428988 3.908121 3.414761 2.165280 11 S 2.590825 2.590825 3.942905 4.932918 4.932918 12 O 3.367087 3.367087 4.559992 5.493436 5.493437 13 O 3.672158 3.672158 5.001743 6.044163 6.044163 14 C 1.491400 2.456964 3.754647 4.280078 3.817598 15 H 2.162857 3.143155 4.386918 4.838625 4.278172 16 H 2.165022 3.291804 4.489816 4.827638 4.155251 17 C 2.456964 1.491400 2.555327 3.817598 4.280078 18 H 3.291804 2.165022 2.820152 4.155251 4.827638 19 H 3.143155 2.162857 2.986644 4.278172 4.838625 6 7 8 9 10 6 C 0.000000 7 H 3.908121 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996467 4.312557 2.486754 0.000000 11 S 3.942905 4.454513 5.953902 5.953902 4.454513 12 O 4.559992 5.008951 6.461365 6.461365 5.008951 13 O 5.001743 5.415637 7.055675 7.055675 5.415637 14 C 2.555327 4.615430 5.369064 4.707303 2.809394 15 H 2.986644 5.245893 5.912740 5.085544 3.037114 16 H 2.820152 5.399267 5.897474 4.901609 2.743206 17 C 3.754647 2.809394 4.707303 5.369064 4.615430 18 H 4.489816 2.743205 4.901609 5.897474 5.399267 19 H 4.386918 3.037114 5.085544 5.912739 5.245893 11 12 13 14 15 11 S 0.000000 12 O 1.445636 0.000000 13 O 1.446367 2.490567 0.000000 14 C 1.781035 2.639108 2.646485 0.000000 15 H 2.431783 3.508419 2.721952 1.109279 0.000000 16 H 2.432086 2.751747 3.316716 1.108823 1.749301 17 C 1.781035 2.639108 2.646485 2.683796 3.325302 18 H 2.432086 2.751747 3.316716 3.584151 4.348482 19 H 2.431783 3.508419 2.721952 3.325302 3.661653 16 17 18 19 16 H 0.000000 17 C 3.584151 0.000000 18 H 4.328440 1.108823 0.000000 19 H 4.348482 1.109279 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188079 0.6836259 0.6075555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018520702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290697460 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=6.40D-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 -0.000066809 0.000008299 0.000322219 2 6 -0.000066809 -0.000008298 0.000322222 3 6 -0.000077430 0.000023199 -0.000080198 4 6 -0.000081590 -0.000009657 -0.000515487 5 6 -0.000081590 0.000009657 -0.000515483 6 6 -0.000077430 -0.000023199 -0.000080197 7 1 -0.000006166 0.000002041 -0.000007170 8 1 0.000002475 0.000003452 -0.000073227 9 1 0.000002475 -0.000003452 -0.000073225 10 1 -0.000006166 -0.000002041 -0.000007168 11 16 0.000203219 -0.000000001 0.000092409 12 8 0.001096696 0.000000002 -0.000253252 13 8 -0.000662364 0.000000000 -0.000702660 14 6 -0.000065133 0.000042958 0.000625113 15 1 -0.000012017 0.000030362 0.000091596 16 1 -0.000012105 -0.000042307 0.000068899 17 6 -0.000065133 -0.000042957 0.000625114 18 1 -0.000012106 0.000042308 0.000068900 19 1 -0.000012017 -0.000030363 0.000091596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096696 RMS 0.000260691 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 = 0.016174087 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09620 # 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 -0.731152 0.710202 -0.190967 2 6 0 -0.731152 -0.710202 -0.190967 3 6 0 -1.934422 -1.409800 -0.152727 4 6 0 -3.142211 -0.697725 -0.105224 5 6 0 -3.142211 0.697725 -0.105224 6 6 0 -1.934422 1.409800 -0.152727 7 1 0 -1.940316 -2.498156 -0.151467 8 1 0 -4.084915 -1.242317 -0.064821 9 1 0 -4.084915 1.242316 -0.064822 10 1 0 -1.940316 2.498156 -0.151468 11 16 0 1.737621 0.000000 0.155112 12 8 0 2.065163 0.000000 1.563199 13 8 0 2.812624 0.000000 -0.812607 14 6 0 0.619458 1.342577 -0.189536 15 1 0 0.839926 1.840334 -1.156127 16 1 0 0.692815 2.158561 0.557781 17 6 0 0.619458 -1.342577 -0.189535 18 1 0 0.692815 -2.158561 0.557781 19 1 0 0.839927 -1.840335 -1.156126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165235 3.414725 8 H 3.882779 3.398057 2.158796 1.089451 2.157333 9 H 3.398057 3.882779 3.415563 2.157333 1.089451 10 H 2.158800 3.428878 3.907961 3.414725 2.165235 11 S 2.592102 2.592102 3.945402 4.936330 4.936330 12 O 3.376516 3.376516 4.574781 5.512458 5.512458 13 O 3.667311 3.667311 4.995741 6.037158 6.037158 14 C 1.491324 2.457245 3.754895 4.280198 3.817473 15 H 2.162641 3.147230 4.389441 4.837722 4.274035 16 H 2.164728 3.289089 4.487805 4.827563 4.157047 17 C 2.457245 1.491324 2.555030 3.817473 4.280198 18 H 3.289089 2.164728 2.822736 4.157047 4.827564 19 H 3.147230 2.162641 2.981473 4.274035 4.837722 6 7 8 9 10 6 C 0.000000 7 H 3.907961 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996313 4.312534 2.486755 0.000000 11 S 3.945402 4.456679 5.957654 5.957654 4.456679 12 O 4.574781 5.022422 6.482073 6.482073 5.022422 13 O 4.995741 5.410021 7.048304 7.048304 5.410021 14 C 2.555030 4.615747 5.369204 4.707094 2.808782 15 H 2.981473 5.249913 5.911662 5.079630 3.028501 16 H 2.822736 5.396427 5.897483 4.904472 2.748042 17 C 3.754895 2.808782 4.707094 5.369204 4.615747 18 H 4.487805 2.748042 4.904472 5.897483 5.396427 19 H 4.389441 3.028501 5.079630 5.911662 5.249913 11 12 13 14 15 11 S 0.000000 12 O 1.445681 0.000000 13 O 1.446413 2.490613 0.000000 14 C 1.780894 2.639063 2.645885 0.000000 15 H 2.431467 3.504678 2.719627 1.109354 0.000000 16 H 2.431696 2.748380 3.321286 1.108915 1.749396 17 C 1.780894 2.639063 2.645885 2.685154 3.333741 18 H 2.431696 2.748380 3.321286 3.580759 4.353193 19 H 2.431467 3.504678 2.719627 3.333741 3.680669 16 17 18 19 16 H 0.000000 17 C 3.580759 0.000000 18 H 4.317122 1.108915 0.000000 19 H 4.353193 1.109354 1.749396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196697 0.6828868 0.6068386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592292402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423025818 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=9.83D-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 -0.000062744 0.000008668 0.000303267 2 6 -0.000062745 -0.000008669 0.000303264 3 6 -0.000069608 0.000022731 -0.000076329 4 6 -0.000069753 -0.000009533 -0.000486173 5 6 -0.000069753 0.000009533 -0.000486176 6 6 -0.000069609 -0.000022732 -0.000076329 7 1 -0.000005531 0.000002004 -0.000006809 8 1 0.000003683 0.000003430 -0.000068959 9 1 0.000003682 -0.000003430 -0.000068961 10 1 -0.000005531 -0.000002004 -0.000006810 11 16 0.000186733 0.000000002 0.000087358 12 8 0.001029231 -0.000000001 -0.000254147 13 8 -0.000641109 -0.000000001 -0.000653902 14 6 -0.000060521 0.000039764 0.000592768 15 1 -0.000011478 0.000027671 0.000088563 16 1 -0.000011474 -0.000041718 0.000064021 17 6 -0.000060521 -0.000039764 0.000592769 18 1 -0.000011474 0.000041718 0.000064020 19 1 -0.000011478 -0.000027669 0.000088563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029231 RMS 0.000246177 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 = 0.017268466 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34050 # 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 -0.732147 0.710145 -0.184764 2 6 0 -0.732147 -0.710145 -0.184763 3 6 0 -1.935742 -1.409720 -0.154303 4 6 0 -3.143833 -0.697740 -0.115164 5 6 0 -3.143833 0.697740 -0.115164 6 6 0 -1.935742 1.409720 -0.154304 7 1 0 -1.941591 -2.498082 -0.153145 8 1 0 -4.086798 -1.242334 -0.081481 9 1 0 -4.086798 1.242334 -0.081482 10 1 0 -1.941591 2.498082 -0.153146 11 16 0 1.738704 0.000000 0.155691 12 8 0 2.081158 0.000000 1.560274 13 8 0 2.803468 0.000000 -0.823344 14 6 0 0.618031 1.343230 -0.177372 15 1 0 0.838101 1.849829 -1.139531 16 1 0 0.690219 2.152761 0.577174 17 6 0 0.618031 -1.343230 -0.177371 18 1 0 0.690219 -2.152761 0.577175 19 1 0 0.838101 -1.849830 -1.139530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429486 1.402829 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882851 3.398173 2.158787 1.089450 2.157361 9 H 3.398173 3.882851 3.415514 2.157361 1.089450 10 H 2.158814 3.428772 3.907807 3.414690 2.165193 11 S 2.593321 2.593321 3.947779 4.939572 4.939572 12 O 3.385874 3.385874 4.589398 5.531226 5.531226 13 O 3.662330 3.662330 4.989494 6.029822 6.029822 14 C 1.491251 2.457515 3.755133 4.280309 3.817348 15 H 2.162438 3.151305 4.391986 4.836862 4.269945 16 H 2.164443 3.286320 4.485756 4.827488 4.158891 17 C 2.457515 1.491251 2.554743 3.817348 4.280309 18 H 3.286320 2.164443 2.825393 4.158891 4.827488 19 H 3.151305 2.162438 2.976336 4.269945 4.836862 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312513 2.484668 0.000000 10 H 1.088378 4.996165 4.312513 2.486756 0.000000 11 S 3.947779 4.458740 5.961218 5.961218 4.458740 12 O 4.589398 5.035745 6.502495 6.502495 5.035745 13 O 4.989493 5.404181 7.040563 7.040563 5.404181 14 C 2.554743 4.616051 5.369334 4.706888 2.808191 15 H 2.976336 5.253949 5.910633 5.073771 3.019913 16 H 2.825393 5.393527 5.897490 4.907403 2.753005 17 C 3.755133 2.808191 4.706888 5.369334 4.616051 18 H 4.485756 2.753005 4.907403 5.897490 5.393527 19 H 4.391986 3.019913 5.073771 5.910633 5.253949 11 12 13 14 15 11 S 0.000000 12 O 1.445727 0.000000 13 O 1.446456 2.490656 0.000000 14 C 1.780760 2.639018 2.645314 0.000000 15 H 2.431163 3.500857 2.717446 1.109425 0.000000 16 H 2.431326 2.745100 3.325906 1.109005 1.749489 17 C 1.780760 2.639018 2.645314 2.686459 3.342126 18 H 2.431326 2.745100 3.325906 3.577220 4.357714 19 H 2.431163 3.500857 2.717446 3.342126 3.699659 16 17 18 19 16 H 0.000000 17 C 3.577220 0.000000 18 H 4.305522 1.109005 0.000000 19 H 4.357714 1.109425 1.749489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204792 0.6821850 0.6061578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187187094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547887334 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 -0.000058834 0.000009051 0.000284806 2 6 -0.000058833 -0.000009050 0.000284810 3 6 -0.000062230 0.000022287 -0.000072440 4 6 -0.000058784 -0.000009389 -0.000457472 5 6 -0.000058784 0.000009389 -0.000457463 6 6 -0.000062230 -0.000022287 -0.000072436 7 1 -0.000004936 0.000001969 -0.000006451 8 1 0.000004795 0.000003408 -0.000064794 9 1 0.000004795 -0.000003409 -0.000064791 10 1 -0.000004935 -0.000001969 -0.000006448 11 16 0.000171276 -0.000000002 0.000082382 12 8 0.000963305 0.000000002 -0.000254010 13 8 -0.000618930 -0.000000001 -0.000606497 14 6 -0.000056023 0.000036692 0.000560715 15 1 -0.000010966 0.000025004 0.000085502 16 1 -0.000010848 -0.000041068 0.000059183 17 6 -0.000056023 -0.000036692 0.000560715 18 1 -0.000010848 0.000041070 0.000059186 19 1 -0.000010966 -0.000025006 0.000085503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963305 RMS 0.000231956 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 = 0.018479581 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58481 # 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 -0.733122 0.710089 -0.178580 2 6 0 -0.733122 -0.710090 -0.178579 3 6 0 -1.936988 -1.409645 -0.155890 4 6 0 -3.145321 -0.697755 -0.125090 5 6 0 -3.145321 0.697755 -0.125090 6 6 0 -1.936988 1.409644 -0.155890 7 1 0 -1.942793 -2.498012 -0.154832 8 1 0 -4.088500 -1.242351 -0.098103 9 1 0 -4.088500 1.242351 -0.098104 10 1 0 -1.942793 2.498012 -0.154833 11 16 0 1.739728 0.000000 0.156269 12 8 0 2.097070 0.000000 1.557185 13 8 0 2.794121 0.000000 -0.833983 14 6 0 0.616613 1.343855 -0.165165 15 1 0 0.836309 1.859306 -1.122775 16 1 0 0.687626 2.146819 0.596602 17 6 0 0.616613 -1.343855 -0.165164 18 1 0 0.687626 -2.146819 0.596603 19 1 0 0.836309 -1.859306 -1.122774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 H 3.428670 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398285 2.158779 1.089449 2.157388 9 H 3.398285 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428670 3.907661 3.414657 2.165152 11 S 2.594482 2.594482 3.950036 4.942644 4.942644 12 O 3.395157 3.395157 4.603841 5.549737 5.549737 13 O 3.657216 3.657216 4.983002 6.022157 6.022157 14 C 1.491182 2.457774 3.755359 4.280412 3.817224 15 H 2.162249 3.155379 4.394552 4.836044 4.265907 16 H 2.164168 3.283498 4.483668 4.827414 4.160782 17 C 2.457774 1.491182 2.554466 3.817224 4.280412 18 H 3.283497 2.164168 2.828121 4.160782 4.827413 19 H 3.155379 2.162249 2.971236 4.265907 4.836044 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996024 4.312492 2.486757 0.000000 11 S 3.950036 4.460695 5.964594 5.964594 4.460695 12 O 4.603841 5.048916 6.522629 6.522629 5.048916 13 O 4.983002 5.398117 7.032455 7.032455 5.398117 14 C 2.554466 4.616341 5.369455 4.706685 2.807622 15 H 2.971236 5.257998 5.909651 5.067971 3.011356 16 H 2.828121 5.390566 5.897496 4.910403 2.758095 17 C 3.755359 2.807622 4.706685 5.369455 4.616341 18 H 4.483668 2.758096 4.910403 5.897496 5.390566 19 H 4.394552 3.011356 5.067971 5.909651 5.257998 11 12 13 14 15 11 S 0.000000 12 O 1.445774 0.000000 13 O 1.446494 2.490696 0.000000 14 C 1.780632 2.638975 2.644770 0.000000 15 H 2.430872 3.496959 2.715409 1.109493 0.000000 16 H 2.430976 2.741913 3.330575 1.109091 1.749580 17 C 1.780632 2.638975 2.644770 2.687710 3.350451 18 H 2.430976 2.741912 3.330575 3.573532 4.362041 19 H 2.430872 3.496959 2.715409 3.350451 3.718612 16 17 18 19 16 H 0.000000 17 C 3.573533 0.000000 18 H 4.293638 1.109091 0.000000 19 H 4.362041 1.109493 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212380 0.6815203 0.6055129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803198016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665418635 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=1.30D-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 -0.000055041 0.000009365 0.000266827 2 6 -0.000055042 -0.000009367 0.000266821 3 6 -0.000055361 0.000021866 -0.000068524 4 6 -0.000048617 -0.000009299 -0.000429342 5 6 -0.000048618 0.000009299 -0.000429356 6 6 -0.000055362 -0.000021866 -0.000068528 7 1 -0.000004380 0.000001935 -0.000006087 8 1 0.000005816 0.000003389 -0.000060713 9 1 0.000005815 -0.000003388 -0.000060718 10 1 -0.000004380 -0.000001935 -0.000006092 11 16 0.000156820 0.000000002 0.000077493 12 8 0.000898893 -0.000000004 -0.000252835 13 8 -0.000595836 0.000000001 -0.000560448 14 6 -0.000051650 0.000033765 0.000528947 15 1 -0.000010477 0.000022369 0.000082409 16 1 -0.000010226 -0.000040362 0.000054398 17 6 -0.000051650 -0.000033766 0.000528947 18 1 -0.000010224 0.000040359 0.000054393 19 1 -0.000010479 -0.000022363 0.000082407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898893 RMS 0.000218017 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 = 0.019806445 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82911 # 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 -0.734078 0.710037 -0.172414 2 6 0 -0.734078 -0.710037 -0.172414 3 6 0 -1.938160 -1.409573 -0.157486 4 6 0 -3.146676 -0.697769 -0.135000 5 6 0 -3.146677 0.697769 -0.135001 6 6 0 -1.938160 1.409572 -0.157486 7 1 0 -1.943921 -2.497945 -0.156525 8 1 0 -4.090020 -1.242367 -0.114689 9 1 0 -4.090020 1.242366 -0.114690 10 1 0 -1.943921 2.497945 -0.156527 11 16 0 1.740693 0.000000 0.156843 12 8 0 2.112896 0.000000 1.553934 13 8 0 2.784585 0.000000 -0.844522 14 6 0 0.615205 1.344452 -0.152917 15 1 0 0.834550 1.868759 -1.105862 16 1 0 0.685036 2.140736 0.616058 17 6 0 0.615205 -1.344452 -0.152917 18 1 0 0.685036 -2.140736 0.616058 19 1 0 0.834550 -1.868760 -1.105862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 H 3.428574 2.158839 1.088388 2.165113 3.414626 8 H 3.882984 3.398391 2.158771 1.089448 2.157415 9 H 3.398391 3.882984 3.415423 2.157415 1.089448 10 H 2.158839 3.428574 3.907522 3.414626 2.165113 11 S 2.595583 2.595583 3.952171 4.945547 4.945547 12 O 3.404363 3.404363 4.618106 5.567988 5.567988 13 O 3.651967 3.651967 4.976266 6.014163 6.014163 14 C 1.491116 2.458021 3.755575 4.280507 3.817103 15 H 2.162072 3.159448 4.397135 4.835267 4.261919 16 H 2.163902 3.280621 4.481541 4.827341 4.162723 17 C 2.458021 1.491116 2.554199 3.817103 4.280507 18 H 3.280621 2.163902 2.830923 4.162723 4.827341 19 H 3.159447 2.162072 2.966174 4.261919 4.835267 6 7 8 9 10 6 C 0.000000 7 H 3.907522 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995889 4.312473 2.486759 0.000000 11 S 3.952171 4.462545 5.967782 5.967782 4.462545 12 O 4.618106 5.061933 6.542473 6.542473 5.061933 13 O 4.976266 5.391830 7.023982 7.023982 5.391830 14 C 2.554199 4.616617 5.369566 4.706488 2.807078 15 H 2.966174 5.262057 5.908716 5.062231 3.002834 16 H 2.830923 5.387546 5.897502 4.913474 2.763313 17 C 3.755575 2.807078 4.706488 5.369566 4.616617 18 H 4.481542 2.763313 4.913474 5.897503 5.387547 19 H 4.397135 3.002834 5.062231 5.908716 5.262057 11 12 13 14 15 11 S 0.000000 12 O 1.445821 0.000000 13 O 1.446527 2.490734 0.000000 14 C 1.780512 2.638933 2.644253 0.000000 15 H 2.430593 3.492985 2.713521 1.109556 0.000000 16 H 2.430646 2.738822 3.335288 1.109174 1.749667 17 C 1.780512 2.638933 2.644253 2.688903 3.358712 18 H 2.430646 2.738822 3.335288 3.569696 4.366167 19 H 2.430593 3.492985 2.713521 3.358711 3.737519 16 17 18 19 16 H 0.000000 17 C 3.569696 0.000000 18 H 4.281472 1.109174 0.000000 19 H 4.366167 1.109556 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219472 0.6808925 0.6049038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440305944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775750560 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.000051400 0.000009680 0.000249287 2 6 -0.000051398 -0.000009677 0.000249294 3 6 -0.000048931 0.000021463 -0.000064607 4 6 -0.000039261 -0.000009195 -0.000401798 5 6 -0.000039261 0.000009195 -0.000401776 6 6 -0.000048930 -0.000021463 -0.000064599 7 1 -0.000003860 0.000001903 -0.000005735 8 1 0.000006745 0.000003369 -0.000056732 9 1 0.000006746 -0.000003370 -0.000056725 10 1 -0.000003860 -0.000001903 -0.000005729 11 16 0.000143326 -0.000000003 0.000072676 12 8 0.000835964 0.000000006 -0.000250660 13 8 -0.000571862 -0.000000002 -0.000515701 14 6 -0.000047388 0.000030976 0.000497462 15 1 -0.000010015 0.000019755 0.000079284 16 1 -0.000009606 -0.000039592 0.000049652 17 6 -0.000047388 -0.000030974 0.000497462 18 1 -0.000009608 0.000039596 0.000049660 19 1 -0.000010012 -0.000019764 0.000079286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835964 RMS 0.000204348 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 = 0.021279492 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07342 # 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 -0.735013 0.709987 -0.166267 2 6 0 -0.735013 -0.709987 -0.166267 3 6 0 -1.939256 -1.409504 -0.159090 4 6 0 -3.147899 -0.697783 -0.144897 5 6 0 -3.147899 0.697783 -0.144897 6 6 0 -1.939256 1.409504 -0.159090 7 1 0 -1.944975 -2.497881 -0.158227 8 1 0 -4.091361 -1.242381 -0.131241 9 1 0 -4.091361 1.242381 -0.131241 10 1 0 -1.944975 2.497881 -0.158227 11 16 0 1.741600 0.000000 0.157415 12 8 0 2.128634 0.000000 1.550519 13 8 0 2.774860 0.000000 -0.854959 14 6 0 0.613808 1.345019 -0.140631 15 1 0 0.832823 1.878184 -1.088795 16 1 0 0.682452 2.134512 0.635534 17 6 0 0.613808 -1.345019 -0.140630 18 1 0 0.682452 -2.134512 0.635535 19 1 0 0.832823 -1.878185 -1.088794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 H 3.428482 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157440 9 H 3.398491 3.883045 3.415381 2.157440 1.089447 10 H 2.158851 3.428482 3.907390 3.414597 2.165077 11 S 2.596625 2.596625 3.954185 4.948281 4.948281 12 O 3.413489 3.413489 4.632191 5.585977 5.585976 13 O 3.646585 3.646585 4.969288 6.005843 6.005843 14 C 1.491053 2.458256 3.755779 4.280595 3.816984 15 H 2.161909 3.163510 4.399735 4.834531 4.257984 16 H 2.163646 3.277692 4.479379 4.827272 4.164715 17 C 2.458256 1.491053 2.553945 3.816984 4.280595 18 H 3.277692 2.163646 2.833799 4.164715 4.827272 19 H 3.163510 2.161909 2.961154 4.257985 4.834532 6 7 8 9 10 6 C 0.000000 7 H 3.907390 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995762 4.312455 2.486761 0.000000 11 S 3.954185 4.464288 5.970784 5.970784 4.464288 12 O 4.632191 5.074792 6.562024 6.562024 5.074791 13 O 4.969288 5.385321 7.015145 7.015145 5.385321 14 C 2.553945 4.616878 5.369669 4.706297 2.806558 15 H 2.961154 5.266124 5.907827 5.056554 2.994351 16 H 2.833799 5.384468 5.897511 4.916618 2.768658 17 C 3.755779 2.806558 4.706297 5.369669 4.616878 18 H 4.479378 2.768658 4.916618 5.897511 5.384468 19 H 4.399735 2.994351 5.056554 5.907827 5.266124 11 12 13 14 15 11 S 0.000000 12 O 1.445868 0.000000 13 O 1.446557 2.490769 0.000000 14 C 1.780399 2.638894 2.643764 0.000000 15 H 2.430327 3.488937 2.711782 1.109616 0.000000 16 H 2.430336 2.735833 3.340042 1.109253 1.749750 17 C 1.780399 2.638894 2.643764 2.690039 3.366901 18 H 2.430336 2.735832 3.340042 3.565709 4.370086 19 H 2.430327 3.488937 2.711782 3.366901 3.756369 16 17 18 19 16 H 0.000000 17 C 3.565709 0.000000 18 H 4.269024 1.109253 0.000000 19 H 4.370086 1.109616 1.749750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226082 0.6803017 0.6043304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098498856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879007985 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.000047909 0.000009994 0.000232185 2 6 -0.000047911 -0.000009997 0.000232170 3 6 -0.000042917 0.000021087 -0.000060658 4 6 -0.000030694 -0.000009080 -0.000374755 5 6 -0.000030693 0.000009081 -0.000374776 6 6 -0.000042919 -0.000021089 -0.000060666 7 1 -0.000003377 0.000001873 -0.000005371 8 1 0.000007593 0.000003351 -0.000052821 9 1 0.000007592 -0.000003349 -0.000052830 10 1 -0.000003378 -0.000001873 -0.000005377 11 16 0.000130779 0.000000005 0.000067939 12 8 0.000774481 -0.000000007 -0.000247498 13 8 -0.000547041 0.000000000 -0.000472233 14 6 -0.000043237 0.000028315 0.000466249 15 1 -0.000009569 0.000017192 0.000076132 16 1 -0.000008997 -0.000038769 0.000044969 17 6 -0.000043237 -0.000028318 0.000466250 18 1 -0.000008995 0.000038766 0.000044961 19 1 -0.000009572 -0.000017182 0.000076132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774481 RMS 0.000190937 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 = 0.022925952 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31772 # 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 -0.735927 0.709940 -0.160136 2 6 0 -0.735927 -0.709940 -0.160136 3 6 0 -1.940277 -1.409440 -0.160701 4 6 0 -3.148988 -0.697796 -0.154779 5 6 0 -3.148988 0.697796 -0.154780 6 6 0 -1.940277 1.409440 -0.160702 7 1 0 -1.945955 -2.497821 -0.159933 8 1 0 -4.092521 -1.242395 -0.147757 9 1 0 -4.092521 1.242395 -0.147758 10 1 0 -1.945955 2.497821 -0.159934 11 16 0 1.742447 0.000000 0.157984 12 8 0 2.144280 0.000000 1.546941 13 8 0 2.764948 0.000000 -0.865291 14 6 0 0.612421 1.345557 -0.128307 15 1 0 0.831126 1.887575 -1.071576 16 1 0 0.679875 2.128148 0.655026 17 6 0 0.612421 -1.345557 -0.128307 18 1 0 0.679875 -2.128148 0.655027 19 1 0 0.831126 -1.887575 -1.071575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 H 3.428396 2.158863 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158863 3.428396 3.907265 3.414570 2.165042 11 S 2.597606 2.597606 3.956076 4.950847 4.950847 12 O 3.422531 3.422531 4.646092 5.603701 5.603701 13 O 3.641069 3.641069 4.962067 5.997198 5.997198 14 C 1.490994 2.458479 3.755971 4.280676 3.816870 15 H 2.161759 3.167564 4.402349 4.833836 4.254104 16 H 2.163400 3.274710 4.477180 4.827209 4.166760 17 C 2.458479 1.490994 2.553702 3.816870 4.280676 18 H 3.274711 2.163400 2.836750 4.166760 4.827209 19 H 3.167564 2.161759 2.956176 4.254104 4.833836 6 7 8 9 10 6 C 0.000000 7 H 3.907265 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995643 4.312437 2.486763 0.000000 11 S 3.956076 4.465926 5.973599 5.973599 4.465926 12 O 4.646092 5.087489 6.581279 6.581279 5.087490 13 O 4.962067 5.378591 7.005946 7.005946 5.378591 14 C 2.553702 4.617125 5.369763 4.706113 2.806065 15 H 2.956176 5.270197 5.906984 5.050940 2.985912 16 H 2.836750 5.381332 5.897524 4.919836 2.774131 17 C 3.755971 2.806065 4.706113 5.369763 4.617124 18 H 4.477180 2.774130 4.919836 5.897524 5.381332 19 H 4.402348 2.985912 5.050941 5.906984 5.270196 11 12 13 14 15 11 S 0.000000 12 O 1.445916 0.000000 13 O 1.446582 2.490802 0.000000 14 C 1.780294 2.638858 2.643301 0.000000 15 H 2.430075 3.484816 2.710196 1.109672 0.000000 16 H 2.430047 2.732949 3.344834 1.109329 1.749831 17 C 1.780294 2.638858 2.643301 2.691113 3.375015 18 H 2.430047 2.732949 3.344833 3.561571 4.373793 19 H 2.430075 3.484816 2.710196 3.375015 3.775150 16 17 18 19 16 H 0.000000 17 C 3.561571 0.000000 18 H 4.256297 1.109329 0.000000 19 H 4.373793 1.109672 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232223 0.6797476 0.6037927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777774552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975309596 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 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 -0.000044528 0.000010236 0.000215457 2 6 -0.000044526 -0.000010233 0.000215479 3 6 -0.000037416 0.000020735 -0.000056728 4 6 -0.000022839 -0.000009035 -0.000348261 5 6 -0.000022839 0.000009035 -0.000348242 6 6 -0.000037413 -0.000020734 -0.000056718 7 1 -0.000002931 0.000001845 -0.000005022 8 1 0.000008354 0.000003333 -0.000049009 9 1 0.000008356 -0.000003334 -0.000048998 10 1 -0.000002930 -0.000001845 -0.000005015 11 16 0.000119105 -0.000000008 0.000063317 12 8 0.000714415 0.000000009 -0.000243362 13 8 -0.000521342 0.000000001 -0.000430048 14 6 -0.000039196 0.000025814 0.000435302 15 1 -0.000009148 0.000014645 0.000072947 16 1 -0.000008389 -0.000037881 0.000040321 17 6 -0.000039194 -0.000025810 0.000435302 18 1 -0.000008391 0.000037883 0.000040330 19 1 -0.000009147 -0.000014654 0.000072947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714415 RMS 0.000177772 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 = 0.024776184 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56202 # 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 -0.736821 0.709895 -0.154021 2 6 0 -0.736821 -0.709895 -0.154020 3 6 0 -1.941222 -1.409379 -0.162320 4 6 0 -3.149946 -0.697809 -0.164647 5 6 0 -3.149946 0.697809 -0.164647 6 6 0 -1.941222 1.409379 -0.162320 7 1 0 -1.946861 -2.497765 -0.161645 8 1 0 -4.093503 -1.242408 -0.164240 9 1 0 -4.093503 1.242408 -0.164240 10 1 0 -1.946861 2.497765 -0.161645 11 16 0 1.743236 0.000000 0.158550 12 8 0 2.159832 0.000000 1.543201 13 8 0 2.754851 0.000000 -0.875519 14 6 0 0.611044 1.346063 -0.115950 15 1 0 0.829459 1.896927 -1.054209 16 1 0 0.677306 2.121646 0.674526 17 6 0 0.611044 -1.346063 -0.115949 18 1 0 0.677306 -2.121645 0.674528 19 1 0 0.829459 -1.896928 -1.054208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402622 7 H 3.428314 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428314 3.907148 3.414545 2.165009 11 S 2.598525 2.598525 3.957845 4.953243 4.953243 12 O 3.431487 3.431487 4.659806 5.621158 5.621158 13 O 3.635420 3.635420 4.954604 5.988230 5.988230 14 C 1.490939 2.458689 3.756152 4.280751 3.816759 15 H 2.161623 3.171607 4.404975 4.833180 4.250278 16 H 2.163165 3.271677 4.474946 4.827152 4.168859 17 C 2.458689 1.490939 2.553473 3.816759 4.280751 18 H 3.271677 2.163165 2.839776 4.168858 4.827152 19 H 3.171607 2.161623 2.951244 4.250278 4.833181 6 7 8 9 10 6 C 0.000000 7 H 3.907148 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484816 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 S 3.957845 4.467457 5.976228 5.976227 4.467456 12 O 4.659806 5.100025 6.600237 6.600237 5.100024 13 O 4.954605 5.371642 6.996388 6.996388 5.371642 14 C 2.553473 4.617356 5.369849 4.705937 2.805599 15 H 2.951244 5.274271 5.906185 5.045393 2.977520 16 H 2.839776 5.378140 5.897543 4.923130 2.779730 17 C 3.756152 2.805599 4.705937 5.369849 4.617356 18 H 4.474946 2.779730 4.923130 5.897543 5.378140 19 H 4.404975 2.977520 5.045393 5.906186 5.274272 11 12 13 14 15 11 S 0.000000 12 O 1.445963 0.000000 13 O 1.446604 2.490833 0.000000 14 C 1.780195 2.638827 2.642865 0.000000 15 H 2.429836 3.480626 2.708763 1.109723 0.000000 16 H 2.429777 2.730175 3.349658 1.109402 1.749907 17 C 1.780195 2.638827 2.642865 2.692126 3.383049 18 H 2.429777 2.730175 3.349659 3.557281 4.377282 19 H 2.429836 3.480626 2.708763 3.383049 3.793854 16 17 18 19 16 H 0.000000 17 C 3.557281 0.000000 18 H 4.243291 1.109402 0.000000 19 H 4.377283 1.109723 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237905 0.6792303 0.6032906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478097151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064767671 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 -0.000041308 0.000010489 0.000199144 2 6 -0.000041309 -0.000010492 0.000199127 3 6 -0.000032295 0.000020404 -0.000052779 4 6 -0.000015738 -0.000008962 -0.000322211 5 6 -0.000015737 0.000008961 -0.000322232 6 6 -0.000032298 -0.000020404 -0.000052782 7 1 -0.000002517 0.000001819 -0.000004662 8 1 0.000009041 0.000003318 -0.000045254 9 1 0.000009039 -0.000003316 -0.000045263 10 1 -0.000002518 -0.000001818 -0.000004668 11 16 0.000108355 0.000000010 0.000058798 12 8 0.000655706 -0.000000009 -0.000238328 13 8 -0.000494856 -0.000000002 -0.000389046 14 6 -0.000035244 0.000023438 0.000404608 15 1 -0.000008745 0.000012155 0.000069732 16 1 -0.000007793 -0.000036939 0.000035742 17 6 -0.000035245 -0.000023441 0.000404608 18 1 -0.000007792 0.000036938 0.000035734 19 1 -0.000008746 -0.000012146 0.000069732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655706 RMS 0.000164842 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 = 0.026883958 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80633 # 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 -0.737693 0.709853 -0.147920 2 6 0 -0.737693 -0.709854 -0.147919 3 6 0 -1.942092 -1.409323 -0.163943 4 6 0 -3.150770 -0.697821 -0.174501 5 6 0 -3.150770 0.697821 -0.174501 6 6 0 -1.942092 1.409323 -0.163944 7 1 0 -1.947692 -2.497713 -0.163360 8 1 0 -4.094306 -1.242420 -0.180690 9 1 0 -4.094306 1.242420 -0.180691 10 1 0 -1.947692 2.497712 -0.163361 11 16 0 1.743966 0.000000 0.159112 12 8 0 2.175287 0.000000 1.539297 13 8 0 2.744570 0.000000 -0.885638 14 6 0 0.609679 1.346537 -0.103560 15 1 0 0.827821 1.906235 -1.036696 16 1 0 0.674748 2.115005 0.694029 17 6 0 0.609679 -1.346537 -0.103560 18 1 0 0.674748 -2.115005 0.694029 19 1 0 0.827821 -1.906235 -1.036696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907039 3.414521 2.164979 11 S 2.599383 2.599383 3.959492 4.955471 4.955471 12 O 3.440354 3.440354 4.673331 5.638345 5.638346 13 O 3.629639 3.629639 4.946902 5.978939 5.978939 14 C 1.490887 2.458886 3.756321 4.280819 3.816654 15 H 2.161501 3.175638 4.407611 4.832564 4.246509 16 H 2.162941 3.268591 4.472678 4.827103 4.171012 17 C 2.458886 1.490887 2.553257 3.816654 4.280819 18 H 3.268591 2.162941 2.842877 4.171012 4.827103 19 H 3.175638 2.161501 2.946360 4.246509 4.832564 6 7 8 9 10 6 C 0.000000 7 H 3.907039 0.000000 8 H 3.415267 2.486767 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486767 0.000000 11 S 3.959492 4.468881 5.978670 5.978670 4.468881 12 O 4.673331 5.112393 6.618894 6.618895 5.112393 13 O 4.946902 5.364474 6.986472 6.986472 5.364474 14 C 2.553257 4.617573 5.369928 4.705770 2.805161 15 H 2.946360 5.278347 5.905431 5.039914 2.969180 16 H 2.842877 5.374892 5.897569 4.926502 2.785457 17 C 3.756321 2.805161 4.705770 5.369928 4.617573 18 H 4.472678 2.785457 4.926501 5.897569 5.374892 19 H 4.407611 2.969181 5.039914 5.905431 5.278346 11 12 13 14 15 11 S 0.000000 12 O 1.446011 0.000000 13 O 1.446621 2.490862 0.000000 14 C 1.780103 2.638800 2.642455 0.000000 15 H 2.429611 3.476368 2.707486 1.109770 0.000000 16 H 2.429529 2.727515 3.354513 1.109471 1.749979 17 C 1.780103 2.638800 2.642455 2.693074 3.390996 18 H 2.429529 2.727515 3.354513 3.552838 4.380549 19 H 2.429611 3.476368 2.707486 3.390996 3.812470 16 17 18 19 16 H 0.000000 17 C 3.552838 0.000000 18 H 4.230010 1.109470 0.000000 19 H 4.380549 1.109770 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243140 0.6787495 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199465181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000127 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147487952 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000038219 0.000010707 0.000183142 2 6 -0.000038219 -0.000010704 0.000183154 3 6 -0.000027611 0.000020096 -0.000048850 4 6 -0.000009338 -0.000008912 -0.000296658 5 6 -0.000009338 0.000008912 -0.000296636 6 6 -0.000027609 -0.000020095 -0.000048851 7 1 -0.000002140 0.000001794 -0.000004313 8 1 0.000009644 0.000003302 -0.000041588 9 1 0.000009646 -0.000003303 -0.000041580 10 1 -0.000002139 -0.000001794 -0.000004305 11 16 0.000098509 -0.000000009 0.000054312 12 8 0.000598337 0.000000009 -0.000232325 13 8 -0.000467586 0.000000002 -0.000349212 14 6 -0.000031411 0.000021228 0.000374169 15 1 -0.000008361 0.000009683 0.000066480 16 1 -0.000007196 -0.000035934 0.000031201 17 6 -0.000031410 -0.000021226 0.000374171 18 1 -0.000007196 0.000035936 0.000031208 19 1 -0.000008361 -0.000009691 0.000066480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598337 RMS 0.000152137 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 = 0.029296965 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05063 # 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 -0.738543 0.709815 -0.141832 2 6 0 -0.738543 -0.709815 -0.141832 3 6 0 -1.942885 -1.409270 -0.165571 4 6 0 -3.151463 -0.697832 -0.184340 5 6 0 -3.151463 0.697832 -0.184340 6 6 0 -1.942885 1.409270 -0.165572 7 1 0 -1.948449 -2.497664 -0.165079 8 1 0 -4.094932 -1.242431 -0.197110 9 1 0 -4.094932 1.242431 -0.197110 10 1 0 -1.948449 2.497664 -0.165080 11 16 0 1.744637 0.000000 0.159671 12 8 0 2.190642 0.000000 1.535230 13 8 0 2.734108 0.000000 -0.895648 14 6 0 0.608325 1.346979 -0.091140 15 1 0 0.826211 1.915493 -1.019043 16 1 0 0.672201 2.108228 0.713527 17 6 0 0.608325 -1.346979 -0.091139 18 1 0 0.672201 -2.108227 0.713528 19 1 0 0.826211 -1.915494 -1.019041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 S 2.600178 2.600178 3.961016 4.957531 4.957531 12 O 3.449130 3.449130 4.686664 5.655261 5.655261 13 O 3.623725 3.623725 4.938959 5.969328 5.969328 14 C 1.490839 2.459069 3.756477 4.280881 3.816554 15 H 2.161392 3.179653 4.410256 4.831986 4.242796 16 H 2.162729 3.265455 4.470378 4.827063 4.173222 17 C 2.459069 1.490839 2.553056 3.816554 4.280881 18 H 3.265455 2.162728 2.846055 4.173222 4.827063 19 H 3.179654 2.161392 2.941524 4.242796 4.831986 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995327 4.312392 2.486770 0.000000 11 S 3.961016 4.470198 5.980928 5.980928 4.470198 12 O 4.686664 5.124593 6.637250 6.637250 5.124593 13 O 4.938959 5.357088 6.976201 6.976201 5.357088 14 C 2.553056 4.617774 5.370000 4.705612 2.804752 15 H 2.941525 5.282419 5.904719 5.034505 2.960897 16 H 2.846055 5.371591 5.897604 4.929951 2.791310 17 C 3.756477 2.804752 4.705612 5.370000 4.617774 18 H 4.470378 2.791311 4.929951 5.897604 5.371590 19 H 4.410256 2.960897 5.034504 5.904720 5.282419 11 12 13 14 15 11 S 0.000000 12 O 1.446058 0.000000 13 O 1.446634 2.490888 0.000000 14 C 1.780018 2.638780 2.642071 0.000000 15 H 2.429400 3.472045 2.706365 1.109814 0.000000 16 H 2.429300 2.724974 3.359394 1.109535 1.750046 17 C 1.780018 2.638780 2.642071 2.693958 3.398853 18 H 2.429300 2.724974 3.359394 3.548242 4.383588 19 H 2.429400 3.472045 2.706365 3.398853 3.830987 16 17 18 19 16 H 0.000000 17 C 3.548242 0.000000 18 H 4.216455 1.109535 0.000000 19 H 4.383588 1.109814 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247938 0.6783054 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941860872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223569447 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 -0.000035309 0.000010970 0.000167486 2 6 -0.000035310 -0.000010972 0.000167476 3 6 -0.000023256 0.000019811 -0.000044916 4 6 -0.000003667 -0.000008802 -0.000271491 5 6 -0.000003667 0.000008801 -0.000271514 6 6 -0.000023258 -0.000019811 -0.000044915 7 1 -0.000001795 0.000001771 -0.000003952 8 1 0.000010177 0.000003288 -0.000037977 9 1 0.000010176 -0.000003287 -0.000037984 10 1 -0.000001796 -0.000001771 -0.000003958 11 16 0.000089491 0.000000009 0.000049905 12 8 0.000542260 -0.000000009 -0.000225402 13 8 -0.000439516 -0.000000002 -0.000310524 14 6 -0.000027662 0.000019151 0.000343964 15 1 -0.000007993 0.000007271 0.000063196 16 1 -0.000006610 -0.000034872 0.000026727 17 6 -0.000027664 -0.000019153 0.000343962 18 1 -0.000006609 0.000034870 0.000026720 19 1 -0.000007995 -0.000007262 0.000063196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542260 RMS 0.000139643 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 = 0.032090913 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29494 # 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 -0.739371 0.709779 -0.135756 2 6 0 -0.739371 -0.709779 -0.135756 3 6 0 -1.943602 -1.409222 -0.167203 4 6 0 -3.152024 -0.697842 -0.194165 5 6 0 -3.152024 0.697842 -0.194166 6 6 0 -1.943602 1.409222 -0.167204 7 1 0 -1.949131 -2.497619 -0.166800 8 1 0 -4.095380 -1.242442 -0.213498 9 1 0 -4.095380 1.242442 -0.213499 10 1 0 -1.949131 2.497619 -0.166801 11 16 0 1.745250 0.000000 0.160226 12 8 0 2.205896 0.000000 1.531001 13 8 0 2.723466 0.000000 -0.905547 14 6 0 0.606982 1.347387 -0.078692 15 1 0 0.824628 1.924698 -1.001250 16 1 0 0.669667 2.101315 0.733015 17 6 0 0.606982 -1.347387 -0.078692 18 1 0 0.669667 -2.101314 0.733015 19 1 0 0.824628 -1.924698 -1.001250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415203 2.157544 1.089442 10 H 2.158901 3.428102 3.906845 3.414479 2.164924 11 S 2.600910 2.600910 3.962416 4.959422 4.959422 12 O 3.457812 3.457812 4.699802 5.671903 5.671903 13 O 3.617679 3.617679 4.930778 5.959398 5.959398 14 C 1.490795 2.459239 3.756622 4.280937 3.816460 15 H 2.161297 3.183653 4.412908 4.831445 4.239142 16 H 2.162527 3.262269 4.468046 4.827034 4.175490 17 C 2.459239 1.490795 2.552868 3.816460 4.280937 18 H 3.262269 2.162527 2.849308 4.175490 4.827034 19 H 3.183652 2.161297 2.936741 4.239142 4.831445 6 7 8 9 10 6 C 0.000000 7 H 3.906845 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312380 2.484883 0.000000 10 H 1.088411 4.995237 4.312379 2.486772 0.000000 11 S 3.962416 4.471409 5.983000 5.983000 4.471409 12 O 4.699802 5.136621 6.655300 6.655301 5.136622 13 O 4.930778 5.349486 6.965576 6.965576 5.349486 14 C 2.552868 4.617959 5.370065 4.705465 2.804374 15 H 2.936741 5.286486 5.904050 5.029166 2.952674 16 H 2.849309 5.368236 5.897649 4.933480 2.797290 17 C 3.756622 2.804374 4.705465 5.370065 4.617959 18 H 4.468046 2.797289 4.933480 5.897650 5.368236 19 H 4.412908 2.952674 5.029166 5.904050 5.286486 11 12 13 14 15 11 S 0.000000 12 O 1.446104 0.000000 13 O 1.446644 2.490912 0.000000 14 C 1.779940 2.638766 2.641712 0.000000 15 H 2.429204 3.467659 2.705403 1.109852 0.000000 16 H 2.429092 2.722555 3.364297 1.109596 1.750109 17 C 1.779940 2.638766 2.641712 2.694774 3.406615 18 H 2.429092 2.722555 3.364297 3.543493 4.386396 19 H 2.429204 3.467659 2.705403 3.406615 3.849396 16 17 18 19 16 H 0.000000 17 C 3.543493 0.000000 18 H 4.202629 1.109596 0.000000 19 H 4.386396 1.109852 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252309 0.6778976 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705254578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293104243 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 -0.000032525 0.000011193 0.000152121 2 6 -0.000032525 -0.000011191 0.000152127 3 6 -0.000019333 0.000019548 -0.000041004 4 6 0.000001344 -0.000008722 -0.000246774 5 6 0.000001344 0.000008723 -0.000246753 6 6 -0.000019330 -0.000019548 -0.000041006 7 1 -0.000001482 0.000001751 -0.000003603 8 1 0.000010635 0.000003274 -0.000034436 9 1 0.000010637 -0.000003275 -0.000034430 10 1 -0.000001481 -0.000001751 -0.000003598 11 16 0.000081351 -0.000000009 0.000045638 12 8 0.000487405 0.000000008 -0.000217643 13 8 -0.000410679 0.000000003 -0.000272931 14 6 -0.000024011 0.000017233 0.000313972 15 1 -0.000007643 0.000004882 0.000059876 16 1 -0.000006027 -0.000033749 0.000022294 17 6 -0.000024010 -0.000017230 0.000313973 18 1 -0.000006027 0.000033750 0.000022301 19 1 -0.000007641 -0.000004891 0.000059876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487405 RMS 0.000127354 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 = 0.035371691 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53924 # 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 -0.740177 0.709746 -0.129692 2 6 0 -0.740177 -0.709746 -0.129691 3 6 0 -1.944242 -1.409178 -0.168838 4 6 0 -3.152453 -0.697852 -0.203976 5 6 0 -3.152453 0.697851 -0.203976 6 6 0 -1.944242 1.409178 -0.168839 7 1 0 -1.949739 -2.497578 -0.168523 8 1 0 -4.095652 -1.242451 -0.229859 9 1 0 -4.095652 1.242451 -0.229859 10 1 0 -1.949739 2.497577 -0.168524 11 16 0 1.745804 0.000000 0.160777 12 8 0 2.221045 0.000000 1.526609 13 8 0 2.712644 0.000000 -0.915333 14 6 0 0.605652 1.347761 -0.066218 15 1 0 0.823071 1.933843 -0.983325 16 1 0 0.667148 2.094268 0.752485 17 6 0 0.605652 -1.347761 -0.066218 18 1 0 0.667148 -2.094268 0.752487 19 1 0 0.823072 -1.933844 -0.983324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 S 2.601579 2.601579 3.963693 4.961145 4.961145 12 O 3.466397 3.466397 4.712742 5.688269 5.688269 13 O 3.611502 3.611502 4.922360 5.949150 5.949150 14 C 1.490754 2.459394 3.756754 4.280988 3.816374 15 H 2.161215 3.187632 4.415563 4.830941 4.235546 16 H 2.162337 3.259033 4.465684 4.827018 4.177816 17 C 2.459394 1.490754 2.552697 3.816374 4.280988 18 H 3.259033 2.162337 2.852638 4.177816 4.827018 19 H 3.187633 2.161215 2.932010 4.235546 4.830941 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 S 3.963693 4.472512 5.984888 5.984888 4.472512 12 O 4.712742 5.148476 6.673044 6.673044 5.148476 13 O 4.922360 5.341670 6.954599 6.954599 5.341670 14 C 2.552697 4.618129 5.370124 4.705329 2.804026 15 H 2.932010 5.290545 5.903422 5.023900 2.944516 16 H 2.852638 5.364830 5.897708 4.937090 2.803393 17 C 3.756754 2.804026 4.705329 5.370124 4.618129 18 H 4.465683 2.803393 4.937090 5.897707 5.364830 19 H 4.415564 2.944516 5.023900 5.903422 5.290545 11 12 13 14 15 11 S 0.000000 12 O 1.446150 0.000000 13 O 1.446649 2.490934 0.000000 14 C 1.779869 2.638760 2.641378 0.000000 15 H 2.429023 3.463213 2.704599 1.109887 0.000000 16 H 2.428904 2.720261 3.369219 1.109653 1.750167 17 C 1.779869 2.638760 2.641378 2.695522 3.414277 18 H 2.428904 2.720261 3.369219 3.538591 4.388967 19 H 2.429023 3.463213 2.704600 3.414277 3.867687 16 17 18 19 16 H 0.000000 17 C 3.538591 0.000000 18 H 4.188536 1.109653 0.000000 19 H 4.388967 1.109887 1.750167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256262 0.6775263 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489669337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356177475 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-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 -0.000029883 0.000011404 0.000137037 2 6 -0.000029883 -0.000011405 0.000137034 3 6 -0.000015781 0.000019307 -0.000037094 4 6 0.000005691 -0.000008639 -0.000222386 5 6 0.000005691 0.000008638 -0.000222405 6 6 -0.000015783 -0.000019307 -0.000037094 7 1 -0.000001201 0.000001732 -0.000003253 8 1 0.000011025 0.000003261 -0.000030944 9 1 0.000011024 -0.000003261 -0.000030950 10 1 -0.000001202 -0.000001731 -0.000003258 11 16 0.000073943 0.000000010 0.000041452 12 8 0.000433781 -0.000000010 -0.000208906 13 8 -0.000380994 -0.000000003 -0.000236490 14 6 -0.000020456 0.000015469 0.000284182 15 1 -0.000007303 0.000002557 0.000056519 16 1 -0.000005455 -0.000032569 0.000017931 17 6 -0.000020456 -0.000015472 0.000284181 18 1 -0.000005454 0.000032568 0.000017924 19 1 -0.000007305 -0.000002548 0.000056519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433781 RMS 0.000115256 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 = 0.039259369 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78355 # 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 -0.740961 0.709716 -0.123637 2 6 0 -0.740961 -0.709716 -0.123636 3 6 0 -1.944805 -1.409138 -0.170475 4 6 0 -3.152750 -0.697860 -0.213773 5 6 0 -3.152750 0.697860 -0.213774 6 6 0 -1.944805 1.409138 -0.170476 7 1 0 -1.950272 -2.497540 -0.170246 8 1 0 -4.095746 -1.242459 -0.246189 9 1 0 -4.095746 1.242459 -0.246191 10 1 0 -1.950272 2.497540 -0.170248 11 16 0 1.746299 0.000000 0.161324 12 8 0 2.236087 0.000000 1.522055 13 8 0 2.701646 0.000000 -0.925005 14 6 0 0.604333 1.348101 -0.053721 15 1 0 0.821540 1.942925 -0.965269 16 1 0 0.664645 2.087090 0.771934 17 6 0 0.604333 -1.348101 -0.053720 18 1 0 0.664646 -2.087090 0.771934 19 1 0 0.821540 -1.942925 -0.965269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 H 3.427987 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427987 3.906682 3.414445 2.164878 11 S 2.602184 2.602184 3.964847 4.962700 4.962700 12 O 3.474883 3.474883 4.725483 5.704355 5.704355 13 O 3.605195 3.605195 4.913705 5.938587 5.938587 14 C 1.490717 2.459535 3.756874 4.281033 3.816294 15 H 2.161147 3.191592 4.418222 4.830473 4.232010 16 H 2.162160 3.255749 4.463292 4.827015 4.180202 17 C 2.459535 1.490717 2.552540 3.816294 4.281033 18 H 3.255749 2.162160 2.856044 4.180202 4.827015 19 H 3.191592 2.161147 2.927335 4.232010 4.830473 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 S 3.964847 4.473509 5.986591 5.986591 4.473509 12 O 4.725483 5.160154 6.690479 6.690479 5.160154 13 O 4.913705 5.333639 6.943273 6.943273 5.333639 14 C 2.552540 4.618283 5.370176 4.705204 2.803711 15 H 2.927335 5.294595 5.902834 5.018708 2.936426 16 H 2.856044 5.361374 5.897779 4.940780 2.809621 17 C 3.756874 2.803711 4.705204 5.370176 4.618283 18 H 4.463292 2.809620 4.940780 5.897780 5.361374 19 H 4.418222 2.936426 5.018708 5.902834 5.294594 11 12 13 14 15 11 S 0.000000 12 O 1.446195 0.000000 13 O 1.446651 2.490953 0.000000 14 C 1.779805 2.638762 2.641067 0.000000 15 H 2.428857 3.458711 2.703956 1.109917 0.000000 16 H 2.428737 2.718097 3.374154 1.109706 1.750221 17 C 1.779805 2.638762 2.641067 2.696201 3.421834 18 H 2.428737 2.718097 3.374154 3.533536 4.391299 19 H 2.428857 3.458711 2.703956 3.421834 3.885850 16 17 18 19 16 H 0.000000 17 C 3.533536 0.000000 18 H 4.174179 1.109706 0.000000 19 H 4.391299 1.109917 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295073957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412867046 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 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 -0.000027375 0.000011608 0.000122184 2 6 -0.000027374 -0.000011606 0.000122184 3 6 -0.000012615 0.000019092 -0.000033195 4 6 0.000009396 -0.000008564 -0.000198384 5 6 0.000009396 0.000008565 -0.000198367 6 6 -0.000012612 -0.000019092 -0.000033195 7 1 -0.000000954 0.000001714 -0.000002906 8 1 0.000011342 0.000003251 -0.000027516 9 1 0.000011344 -0.000003251 -0.000027512 10 1 -0.000000953 -0.000001715 -0.000002902 11 16 0.000067307 -0.000000010 0.000037335 12 8 0.000381328 0.000000010 -0.000199251 13 8 -0.000350511 0.000000004 -0.000201107 14 6 -0.000016992 0.000013867 0.000254581 15 1 -0.000006980 0.000000259 0.000053125 16 1 -0.000004887 -0.000031329 0.000013607 17 6 -0.000016992 -0.000013865 0.000254579 18 1 -0.000004889 0.000031330 0.000013615 19 1 -0.000006978 -0.000000268 0.000053125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381328 RMS 0.000103345 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 = 0.043969127 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02785 # 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 -0.741722 0.709689 -0.117590 2 6 0 -0.741722 -0.709689 -0.117590 3 6 0 -1.945292 -1.409102 -0.172113 4 6 0 -3.152916 -0.697868 -0.223557 5 6 0 -3.152916 0.697868 -0.223557 6 6 0 -1.945292 1.409102 -0.172113 7 1 0 -1.950730 -2.497507 -0.171970 8 1 0 -4.095665 -1.242467 -0.262495 9 1 0 -4.095665 1.242467 -0.262495 10 1 0 -1.950730 2.497507 -0.171971 11 16 0 1.746736 0.000000 0.161867 12 8 0 2.251019 0.000000 1.517340 13 8 0 2.690473 0.000000 -0.934560 14 6 0 0.603026 1.348405 -0.041202 15 1 0 0.820033 1.951937 -0.947088 16 1 0 0.662161 2.079782 0.791352 17 6 0 0.603026 -1.348405 -0.041201 18 1 0 0.662161 -2.079781 0.791353 19 1 0 0.820033 -1.951938 -0.947086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 S 2.602725 2.602725 3.965877 4.964087 4.964087 12 O 3.483268 3.483268 4.738021 5.720162 5.720162 13 O 3.598759 3.598759 4.904815 5.927710 5.927710 14 C 1.490685 2.459662 3.756981 4.281073 3.816222 15 H 2.161093 3.195528 4.420881 4.830040 4.228535 16 H 2.161994 3.252417 4.460873 4.827027 4.182647 17 C 2.459662 1.490685 2.552400 3.816222 4.281073 18 H 3.252417 2.161994 2.859526 4.182647 4.827027 19 H 3.195529 2.161093 2.922717 4.228535 4.830040 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995014 4.312348 2.486778 0.000000 11 S 3.965877 4.474398 5.988109 5.988109 4.474398 12 O 4.738020 5.171654 6.707602 6.707602 5.171653 13 O 4.904815 5.325397 6.931599 6.931599 5.325397 14 C 2.552400 4.618420 5.370222 4.705092 2.803427 15 H 2.922717 5.298630 5.902285 5.013592 2.928409 16 H 2.859526 5.357869 5.897867 4.944552 2.815970 17 C 3.756981 2.803427 4.705092 5.370222 4.618420 18 H 4.460872 2.815970 4.944552 5.897867 5.357869 19 H 4.420881 2.928409 5.013592 5.902285 5.298631 11 12 13 14 15 11 S 0.000000 12 O 1.446239 0.000000 13 O 1.446649 2.490971 0.000000 14 C 1.779748 2.638774 2.640781 0.000000 15 H 2.428707 3.454154 2.703473 1.109942 0.000000 16 H 2.428589 2.716066 3.379100 1.109755 1.750268 17 C 1.779748 2.638774 2.640781 2.696810 3.429283 18 H 2.428589 2.716066 3.379100 3.528329 4.393387 19 H 2.428707 3.454154 2.703473 3.429283 3.903875 16 17 18 19 16 H 0.000000 17 C 3.528329 0.000000 18 H 4.159563 1.109755 0.000000 19 H 4.393388 1.109942 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768925 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121452738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463243608 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000024997 0.000011781 0.000107557 2 6 -0.000024999 -0.000011782 0.000107558 3 6 -0.000009827 0.000018897 -0.000029314 4 6 0.000012474 -0.000008493 -0.000174662 5 6 0.000012473 0.000008492 -0.000174676 6 6 -0.000009829 -0.000018896 -0.000029317 7 1 -0.000000734 0.000001699 -0.000002557 8 1 0.000011596 0.000003241 -0.000024127 9 1 0.000011595 -0.000003241 -0.000024130 10 1 -0.000000735 -0.000001699 -0.000002560 11 16 0.000061445 0.000000010 0.000033302 12 8 0.000329994 -0.000000009 -0.000188698 13 8 -0.000319235 -0.000000004 -0.000166751 14 6 -0.000013613 0.000012415 0.000225144 15 1 -0.000006664 -0.000001975 0.000049693 16 1 -0.000004333 -0.000030030 0.000009352 17 6 -0.000013614 -0.000012417 0.000225147 18 1 -0.000004331 0.000030030 0.000009346 19 1 -0.000006666 0.000001983 0.000049693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329994 RMS 0.000091618 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 = 0.049793607 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27216 # 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 -0.742461 0.709666 -0.111551 2 6 0 -0.742461 -0.709666 -0.111551 3 6 0 -1.945701 -1.409070 -0.173750 4 6 0 -3.152950 -0.697875 -0.233327 5 6 0 -3.152950 0.697875 -0.233327 6 6 0 -1.945701 1.409070 -0.173751 7 1 0 -1.951113 -2.497477 -0.173692 8 1 0 -4.095408 -1.242474 -0.278773 9 1 0 -4.095408 1.242473 -0.278774 10 1 0 -1.951113 2.497477 -0.173694 11 16 0 1.747114 0.000000 0.162406 12 8 0 2.265838 0.000000 1.512463 13 8 0 2.679127 0.000000 -0.943998 14 6 0 0.601732 1.348673 -0.028664 15 1 0 0.818550 1.960877 -0.928784 16 1 0 0.659697 2.072346 0.810736 17 6 0 0.601732 -1.348673 -0.028664 18 1 0 0.659697 -2.072346 0.810737 19 1 0 0.818549 -1.960877 -0.928783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 S 2.603202 2.603202 3.966782 4.965306 4.965306 12 O 3.491549 3.491548 4.750353 5.735685 5.735685 13 O 3.592194 3.592194 4.895692 5.916520 5.916520 14 C 1.490656 2.459773 3.757075 4.281108 3.816158 15 H 2.161053 3.199440 4.423539 4.829641 4.225120 16 H 2.161841 3.249038 4.458426 4.827055 4.185154 17 C 2.459773 1.490656 2.552276 3.816158 4.281108 18 H 3.249038 2.161841 2.863083 4.185154 4.827056 19 H 3.199440 2.161053 2.918158 4.225120 4.829641 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 S 3.966782 4.475180 5.989444 5.989444 4.475180 12 O 4.750354 5.182971 6.724412 6.724412 5.182972 13 O 4.895692 5.316944 6.919580 6.919580 5.316944 14 C 2.552276 4.618542 5.370262 4.704992 2.803177 15 H 2.918158 5.302652 5.901774 5.008552 2.920468 16 H 2.863083 5.354317 5.897972 4.948407 2.822440 17 C 3.757075 2.803177 4.704992 5.370262 4.618542 18 H 4.458427 2.822440 4.948407 5.897972 5.354317 19 H 4.423539 2.920468 5.008552 5.901774 5.302651 11 12 13 14 15 11 S 0.000000 12 O 1.446282 0.000000 13 O 1.446644 2.490986 0.000000 14 C 1.779699 2.638796 2.640517 0.000000 15 H 2.428572 3.449546 2.703150 1.109963 0.000000 16 H 2.428461 2.714172 3.384052 1.109799 1.750311 17 C 1.779699 2.638796 2.640517 2.697347 3.436619 18 H 2.428461 2.714172 3.384052 3.522971 4.395230 19 H 2.428572 3.449546 2.703150 3.436618 3.921754 16 17 18 19 16 H 0.000000 17 C 3.522971 0.000000 18 H 4.144691 1.109799 0.000000 19 H 4.395230 1.109963 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968823632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507370465 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=3.11D-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 -0.000022763 0.000011962 0.000093136 2 6 -0.000022762 -0.000011961 0.000093134 3 6 -0.000007399 0.000018724 -0.000025457 4 6 0.000014923 -0.000008415 -0.000151257 5 6 0.000014923 0.000008416 -0.000151244 6 6 -0.000007396 -0.000018725 -0.000025452 7 1 -0.000000546 0.000001686 -0.000002226 8 1 0.000011783 0.000003232 -0.000020783 9 1 0.000011785 -0.000003233 -0.000020781 10 1 -0.000000544 -0.000001686 -0.000002223 11 16 0.000056266 -0.000000012 0.000029258 12 8 0.000279791 0.000000011 -0.000177112 13 8 -0.000287116 0.000000004 -0.000133431 14 6 -0.000010330 0.000011147 0.000195854 15 1 -0.000006357 -0.000004178 0.000046221 16 1 -0.000003786 -0.000028672 0.000005141 17 6 -0.000010329 -0.000011145 0.000195854 18 1 -0.000003787 0.000028673 0.000005147 19 1 -0.000006356 0.000004171 0.000046222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287116 RMS 0.000080077 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 = 0.057185874 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51647 # 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 -0.743176 0.709645 -0.105519 2 6 0 -0.743176 -0.709646 -0.105518 3 6 0 -1.946033 -1.409043 -0.175387 4 6 0 -3.152853 -0.697881 -0.243083 5 6 0 -3.152853 0.697881 -0.243083 6 6 0 -1.946033 1.409043 -0.175387 7 1 0 -1.951422 -2.497452 -0.175413 8 1 0 -4.094975 -1.242479 -0.295028 9 1 0 -4.094975 1.242479 -0.295028 10 1 0 -1.951422 2.497452 -0.175414 11 16 0 1.747433 0.000000 0.162939 12 8 0 2.280543 0.000000 1.507426 13 8 0 2.667610 0.000000 -0.953317 14 6 0 0.600450 1.348906 -0.016110 15 1 0 0.817089 1.969738 -0.910363 16 1 0 0.657254 2.064785 0.830078 17 6 0 0.600450 -1.348906 -0.016109 18 1 0 0.657253 -2.064784 0.830080 19 1 0 0.817089 -1.969739 -0.910362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 S 2.603613 2.603613 3.967564 4.966357 4.966357 12 O 3.499724 3.499724 4.762479 5.750923 5.750923 13 O 3.585501 3.585501 4.886336 5.905020 5.905020 14 C 1.490631 2.459870 3.757157 4.281138 3.816102 15 H 2.161026 3.203326 4.426194 4.829274 4.221768 16 H 2.161700 3.245614 4.455955 4.827102 4.187722 17 C 2.459870 1.490631 2.552169 3.816103 4.281138 18 H 3.245613 2.161700 2.866716 4.187722 4.827102 19 H 3.203326 2.161026 2.913659 4.221768 4.829275 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994904 4.312332 2.486782 0.000000 11 S 3.967564 4.475855 5.990594 5.990594 4.475855 12 O 4.762479 5.194107 6.740907 6.740907 5.194106 13 O 4.886336 5.308281 6.907217 6.907217 5.308281 14 C 2.552169 4.618646 5.370297 4.704906 2.802960 15 H 2.913659 5.306655 5.901300 5.003589 2.912607 16 H 2.866716 5.350720 5.898096 4.952345 2.829028 17 C 3.757157 2.802960 4.704906 5.370297 4.618646 18 H 4.455955 2.829029 4.952345 5.898095 5.350719 19 H 4.426194 2.912607 5.003590 5.901300 5.306655 11 12 13 14 15 11 S 0.000000 12 O 1.446323 0.000000 13 O 1.446635 2.490999 0.000000 14 C 1.779656 2.638829 2.640275 0.000000 15 H 2.428454 3.444890 2.702988 1.109980 0.000000 16 H 2.428354 2.712416 3.389007 1.109839 1.750348 17 C 1.779656 2.638829 2.640275 2.697811 3.443838 18 H 2.428354 2.712416 3.389007 3.517462 4.396823 19 H 2.428454 3.444890 2.702988 3.443838 3.939477 16 17 18 19 16 H 0.000000 17 C 3.517462 0.000000 18 H 4.129569 1.109839 0.000000 19 H 4.396824 1.109980 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837123337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545303369 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 -0.000020640 0.000012090 0.000078870 2 6 -0.000020641 -0.000012093 0.000078871 3 6 -0.000005357 0.000018577 -0.000021607 4 6 0.000016780 -0.000008369 -0.000128082 5 6 0.000016782 0.000008368 -0.000128093 6 6 -0.000005361 -0.000018576 -0.000021617 7 1 -0.000000385 0.000001674 -0.000001886 8 1 0.000011907 0.000003225 -0.000017476 9 1 0.000011905 -0.000003224 -0.000017477 10 1 -0.000000386 -0.000001674 -0.000001888 11 16 0.000051868 0.000000013 0.000025372 12 8 0.000230580 -0.000000012 -0.000164726 13 8 -0.000254201 -0.000000003 -0.000101057 14 6 -0.000007113 0.000010023 0.000166700 15 1 -0.000006062 -0.000006317 0.000042709 16 1 -0.000003249 -0.000027261 0.000000993 17 6 -0.000007114 -0.000010024 0.000166699 18 1 -0.000003249 0.000027258 0.000000986 19 1 -0.000006063 0.000006324 0.000042708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254201 RMS 0.000068744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066932768 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76078 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697454 0.732721 -0.667269 2 6 0 -0.697454 -0.732722 -0.667269 3 6 0 -1.846403 -1.414259 -0.077530 4 6 0 -2.895984 -0.725178 0.426634 5 6 0 -2.895983 0.725179 0.426633 6 6 0 -1.846403 1.414259 -0.077530 7 1 0 -1.828386 -2.504138 -0.077836 8 1 0 -3.763579 -1.231420 0.848711 9 1 0 -3.763578 1.231421 0.848711 10 1 0 -1.828385 2.504138 -0.077838 11 16 0 1.775480 0.000000 0.359266 12 8 0 1.377223 0.000001 1.724210 13 8 0 3.084205 0.000001 -0.202265 14 6 0 0.429299 1.421898 -1.023574 15 1 0 1.142248 1.089297 -1.772467 16 1 0 0.543802 2.475906 -0.798382 17 6 0 0.429299 -1.421899 -1.023574 18 1 0 0.543801 -2.475907 -0.798381 19 1 0 1.142248 -1.089299 -1.772466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.505474 1.460263 0.000000 4 C 2.855806 2.455649 1.353009 0.000000 5 C 2.455648 2.855805 2.435773 1.450356 0.000000 6 C 1.460263 2.505474 2.828517 2.435773 1.353008 7 H 3.479037 2.182740 1.090028 2.135171 3.438421 8 H 3.944258 3.456591 2.137035 1.089565 2.181548 9 H 3.456590 3.944258 3.396043 2.181547 1.089566 10 H 2.182739 3.479036 3.918438 3.438421 2.135170 11 S 2.775979 2.775979 3.912666 4.727896 4.727895 12 O 3.249667 3.249668 3.954511 4.524366 4.524365 13 O 3.879956 3.879956 5.130944 6.056737 6.056736 14 C 1.368024 2.457419 3.757340 4.215512 3.694052 15 H 2.175572 2.815265 4.251193 4.943246 4.612584 16 H 2.143968 3.442847 4.622346 4.855896 4.049423 17 C 2.457420 1.368024 2.464524 3.694053 4.215512 18 H 3.442848 2.143968 2.712894 4.049424 4.855895 19 H 2.815266 2.175571 3.451151 4.612585 4.943245 6 7 8 9 10 6 C 0.000000 7 H 3.918438 0.000000 8 H 3.396043 2.494649 0.000000 9 H 2.137034 4.307884 2.462841 0.000000 10 H 1.090028 5.008276 4.307884 2.494649 0.000000 11 S 3.912666 4.410172 5.695361 5.695360 4.410171 12 O 3.954511 4.449046 5.358241 5.358240 4.449045 13 O 5.130944 5.515410 7.036555 7.036554 5.515408 14 C 2.464524 4.626588 5.303374 4.595863 2.676340 15 H 3.451151 4.960768 6.026894 5.563983 3.701108 16 H 2.712895 5.563029 5.916985 4.776524 2.479365 17 C 3.757340 2.676341 4.595864 5.303374 4.626588 18 H 4.622347 2.479365 4.776524 5.916985 5.563029 19 H 4.251193 3.701109 5.563983 6.026893 4.960767 11 12 13 14 15 11 S 0.000000 12 O 1.421859 0.000000 13 O 1.424106 2.573926 0.000000 14 C 2.397133 3.235842 3.121677 0.000000 15 H 2.476255 3.669950 2.724573 1.086167 0.000000 16 H 2.997881 3.631552 3.597098 1.083861 1.797126 17 C 2.397133 3.235843 3.121679 2.843797 2.715740 18 H 2.997882 3.631553 3.597100 3.905983 3.744017 19 H 2.476254 3.669950 2.724574 2.715740 2.178596 16 17 18 19 16 H 0.000000 17 C 3.905983 0.000000 18 H 4.951813 1.083861 0.000000 19 H 3.744016 1.086166 1.797126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899138 0.6992487 0.6531738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177723423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= 0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376833599751E-02 A.U. after 18 cycles NFock= 17 Conv=0.84D-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=9.51D-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=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-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=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159664 0.000134552 -0.000144759 2 6 -0.000159553 -0.000135019 -0.000144792 3 6 0.000011311 -0.000135124 0.000079519 4 6 -0.000059930 0.000026949 0.000116056 5 6 -0.000061685 -0.000027844 0.000117146 6 6 0.000012734 0.000136033 0.000078653 7 1 -0.000014152 -0.000010637 0.000024866 8 1 -0.000000753 0.000009358 0.000013751 9 1 -0.000000727 -0.000009321 0.000013663 10 1 -0.000014221 0.000010716 0.000024968 11 16 0.003908284 0.000000009 0.004246883 12 8 -0.000247119 -0.000000001 0.000982970 13 8 0.000431722 -0.000000003 -0.000401005 14 6 -0.001478138 0.001538064 -0.002360684 15 1 -0.000086018 0.000108187 0.000234492 16 1 -0.000258770 0.000146162 -0.000377831 17 6 -0.001478757 -0.001537820 -0.002360258 18 1 -0.000258751 -0.000146103 -0.000377882 19 1 -0.000085813 -0.000108158 0.000234244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246883 RMS 0.000989049 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 = 0.000004073 at pt 20 Maximum DWI gradient std dev = 0.054251574 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 -0.696140 0.734876 -0.668847 2 6 0 -0.696140 -0.734876 -0.668847 3 6 0 -1.847400 -1.414800 -0.076503 4 6 0 -2.895802 -0.725958 0.427085 5 6 0 -2.895802 0.725959 0.427085 6 6 0 -1.847400 1.414800 -0.076503 7 1 0 -1.829245 -2.504774 -0.076423 8 1 0 -3.763814 -1.231072 0.849692 9 1 0 -3.763814 1.231073 0.849692 10 1 0 -1.829244 2.504774 -0.076424 11 16 0 1.783979 0.000000 0.368531 12 8 0 1.376246 0.000001 1.728688 13 8 0 3.086229 0.000001 -0.203968 14 6 0 0.417805 1.430187 -1.036612 15 1 0 1.147619 1.088665 -1.764281 16 1 0 0.527334 2.486687 -0.821517 17 6 0 0.417804 -1.430188 -1.036611 18 1 0 0.527333 -2.486688 -0.821517 19 1 0 1.147619 -1.088667 -1.764281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509458 1.462384 0.000000 4 C 2.858954 2.457572 1.351758 0.000000 5 C 2.457572 2.858954 2.436308 1.451917 0.000000 6 C 1.462384 2.509458 2.829600 2.436308 1.351758 7 H 3.482847 2.183445 1.090125 2.134304 3.439288 8 H 3.947345 3.458727 2.136407 1.089578 2.182203 9 H 3.458727 3.947346 3.395750 2.182203 1.089578 10 H 2.183445 3.482847 3.919616 3.439288 2.134304 11 S 2.786967 2.786967 3.922580 4.736117 4.736117 12 O 3.253152 3.253152 3.956295 4.524554 4.524553 13 O 3.881039 3.881040 5.134063 6.058873 6.058873 14 C 1.363665 2.462442 3.761238 4.215610 3.690303 15 H 2.173612 2.815089 4.252773 4.944108 4.613339 16 H 2.142205 3.449445 4.627744 4.857774 4.046855 17 C 2.462442 1.363665 2.460325 3.690303 4.215610 18 H 3.449445 2.142205 2.709862 4.046855 4.857774 19 H 2.815089 2.173612 3.453273 4.613339 4.944108 6 7 8 9 10 6 C 0.000000 7 H 3.919616 0.000000 8 H 3.395750 2.494507 0.000000 9 H 2.136407 4.307760 2.462144 0.000000 10 H 1.090125 5.009549 4.307760 2.494507 0.000000 11 S 3.922580 4.418967 5.703075 5.703075 4.418967 12 O 3.956294 4.450562 5.358021 5.358021 4.450561 13 O 5.134062 5.518338 7.039093 7.039093 5.518336 14 C 2.460325 4.631967 5.303431 4.591701 2.669443 15 H 3.453273 4.962196 6.027953 5.565546 3.703504 16 H 2.709862 5.569858 5.918499 4.773202 2.471630 17 C 3.761238 2.669443 4.591701 5.303431 4.631967 18 H 4.627744 2.471630 4.773202 5.918499 5.569858 19 H 4.252773 3.703504 5.565547 6.027953 4.962196 11 12 13 14 15 11 S 0.000000 12 O 1.419955 0.000000 13 O 1.422536 2.580543 0.000000 14 C 2.426169 3.257441 3.139939 0.000000 15 H 2.477708 3.665828 2.716243 1.085711 0.000000 16 H 3.029684 3.661667 3.621177 1.083723 1.796670 17 C 2.426169 3.257442 3.139940 2.860375 2.721535 18 H 3.029685 3.661669 3.621179 3.924306 3.749228 19 H 2.477708 3.665828 2.716244 2.721535 2.177332 16 17 18 19 16 H 0.000000 17 C 3.924306 0.000000 18 H 4.973376 1.083723 0.000000 19 H 3.749228 1.085711 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745196 0.6972197 0.6516937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098227389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318116814492E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.08D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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 0.000052577 0.000357786 -0.000336998 2 6 0.000052566 -0.000357780 -0.000336980 3 6 -0.000141420 -0.000160152 0.000195484 4 6 -0.000024325 -0.000083744 0.000164071 5 6 -0.000024308 0.000083753 0.000164060 6 6 -0.000141438 0.000160136 0.000195501 7 1 -0.000020850 -0.000013890 0.000035849 8 1 -0.000002400 0.000010719 0.000024790 9 1 -0.000002397 -0.000010720 0.000024791 10 1 -0.000020850 0.000013892 0.000035847 11 16 0.006247625 0.000000018 0.006827283 12 8 -0.000338022 -0.000000006 0.001652401 13 8 0.000712419 -0.000000010 -0.000608557 14 6 -0.002754965 0.002283763 -0.003676148 15 1 -0.000011530 0.000082110 0.000244943 16 1 -0.000408097 0.000217232 -0.000587566 17 6 -0.002754951 -0.002283767 -0.003676138 18 1 -0.000408099 -0.000217227 -0.000587570 19 1 -0.000011534 -0.000082114 0.000244940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827283 RMS 0.001589375 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030175312 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 -0.695174 0.736693 -0.670347 2 6 0 -0.695175 -0.736694 -0.670347 3 6 0 -1.848320 -1.415247 -0.075617 4 6 0 -2.895701 -0.726585 0.427621 5 6 0 -2.895700 0.726585 0.427621 6 6 0 -1.848320 1.415247 -0.075617 7 1 0 -1.830045 -2.505299 -0.074965 8 1 0 -3.763950 -1.230756 0.850877 9 1 0 -3.763949 1.230757 0.850876 10 1 0 -1.830044 2.505299 -0.074966 11 16 0 1.792555 0.000000 0.377940 12 8 0 1.375402 0.000001 1.733375 13 8 0 3.088248 0.000001 -0.205604 14 6 0 0.406652 1.438093 -1.049821 15 1 0 1.151671 1.088952 -1.757614 16 1 0 0.509909 2.497321 -0.846071 17 6 0 0.406651 -1.438094 -1.049821 18 1 0 0.509908 -2.497323 -0.846070 19 1 0 1.151671 -1.088954 -1.757613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473388 0.000000 3 C 2.512827 1.464201 0.000000 4 C 2.861649 2.459258 1.350744 0.000000 5 C 2.459258 2.861649 2.436740 1.453171 0.000000 6 C 1.464201 2.512827 2.830494 2.436740 1.350744 7 H 3.486104 2.184118 1.090205 2.133550 3.439955 8 H 3.949983 3.460578 2.135899 1.089583 2.182702 9 H 3.460578 3.949983 3.395491 2.182702 1.089583 10 H 2.184118 3.486104 3.920588 3.439955 2.133550 11 S 2.798289 2.798289 3.932507 4.744485 4.744485 12 O 3.256975 3.256975 3.958253 4.524957 4.524957 13 O 3.882395 3.882395 5.137074 6.061068 6.061068 14 C 1.360141 2.467330 3.765039 4.215946 3.687087 15 H 2.171882 2.815310 4.254418 4.944961 4.613868 16 H 2.140775 3.455714 4.632822 4.859428 4.044252 17 C 2.467330 1.360141 2.456521 3.687087 4.215946 18 H 3.455714 2.140775 2.706608 4.044252 4.859428 19 H 2.815310 2.171882 3.454783 4.613868 4.944961 6 7 8 9 10 6 C 0.000000 7 H 3.920588 0.000000 8 H 3.395491 2.494319 0.000000 9 H 2.135899 4.307584 2.461514 0.000000 10 H 1.090205 5.010597 4.307584 2.494319 0.000000 11 S 3.932507 4.427739 5.710795 5.710795 4.427739 12 O 3.958252 4.452135 5.357845 5.357844 4.452134 13 O 5.137074 5.521159 7.041557 7.041557 5.521158 14 C 2.456521 4.637186 5.303709 4.587979 2.663096 15 H 3.454783 4.963927 6.028980 5.566655 3.705127 16 H 2.706608 5.576396 5.919803 4.769663 2.463747 17 C 3.765039 2.663096 4.587979 5.303709 4.637186 18 H 4.632822 2.463747 4.769663 5.919803 5.576396 19 H 4.254418 3.705127 5.566655 6.028980 4.963927 11 12 13 14 15 11 S 0.000000 12 O 1.418176 0.000000 13 O 1.421036 2.587177 0.000000 14 C 2.455064 3.279141 3.157811 0.000000 15 H 2.481358 3.663724 2.710145 1.085321 0.000000 16 H 3.062678 3.693133 3.646182 1.083578 1.796183 17 C 2.455065 3.279142 3.157813 2.876186 2.728000 18 H 3.062679 3.693135 3.646184 3.942039 3.755548 19 H 2.481359 3.663725 2.710146 2.728000 2.177906 16 17 18 19 16 H 0.000000 17 C 3.942039 0.000000 18 H 4.994644 1.083578 0.000000 19 H 3.755547 1.085321 1.796183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592961 0.6951110 0.6502221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978508075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000300 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238054358027E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000081066 0.000411719 -0.000429453 2 6 0.000081064 -0.000411720 -0.000429451 3 6 -0.000208527 -0.000147284 0.000221209 4 6 -0.000027839 -0.000103862 0.000216526 5 6 -0.000027839 0.000103861 0.000216529 6 6 -0.000208528 0.000147282 0.000221209 7 1 -0.000022963 -0.000012952 0.000043098 8 1 -0.000000783 0.000010508 0.000036469 9 1 -0.000000782 -0.000010509 0.000036469 10 1 -0.000022963 0.000012952 0.000043098 11 16 0.007668273 0.000000012 0.008437531 12 8 -0.000336814 -0.000000004 0.002128234 13 8 0.000876228 -0.000000007 -0.000698061 14 6 -0.003402496 0.002601264 -0.004500158 15 1 -0.000007614 0.000089768 0.000217895 16 1 -0.000514688 0.000252995 -0.000739445 17 6 -0.003402495 -0.002601261 -0.004500149 18 1 -0.000514688 -0.000252993 -0.000739445 19 1 -0.000007613 -0.000089768 0.000217896 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437531 RMS 0.001946742 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 = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016379070 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 -0.694543 0.738196 -0.671803 2 6 0 -0.694543 -0.738196 -0.671803 3 6 0 -1.849185 -1.415583 -0.074869 4 6 0 -2.895678 -0.727074 0.428252 5 6 0 -2.895678 0.727074 0.428252 6 6 0 -1.849184 1.415583 -0.074869 7 1 0 -1.830784 -2.505696 -0.073492 8 1 0 -3.763981 -1.230487 0.852290 9 1 0 -3.763981 1.230488 0.852290 10 1 0 -1.830783 2.505696 -0.073493 11 16 0 1.801196 0.000000 0.387494 12 8 0 1.374751 0.000001 1.738311 13 8 0 3.090268 0.000001 -0.207122 14 6 0 0.395811 1.445490 -1.063237 15 1 0 1.154318 1.089963 -1.752675 16 1 0 0.491710 2.507586 -0.871915 17 6 0 0.395810 -1.445491 -1.063236 18 1 0 0.491709 -2.507587 -0.871915 19 1 0 1.154318 -1.089965 -1.752674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465736 0.000000 4 C 2.863937 2.460740 1.349935 0.000000 5 C 2.460740 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515610 2.831166 2.437059 1.349935 7 H 3.488819 2.184737 1.090269 2.132896 3.440428 8 H 3.952218 3.462176 2.135493 1.089580 2.183072 9 H 3.462176 3.952218 3.395255 2.183072 1.089580 10 H 2.184737 3.488819 3.921322 3.440428 2.132896 11 S 2.809938 2.809939 3.942453 4.752991 4.752991 12 O 3.261220 3.261221 3.960462 4.525644 4.525644 13 O 3.884025 3.884026 5.139996 6.063323 6.063323 14 C 1.357334 2.471958 3.768635 4.216452 3.684367 15 H 2.170325 2.815802 4.256034 4.945759 4.614174 16 H 2.139622 3.461553 4.637492 4.860850 4.041665 17 C 2.471958 1.357334 2.453114 3.684367 4.216452 18 H 3.461553 2.139622 2.703246 4.041665 4.860850 19 H 2.815802 2.170325 3.455733 4.614174 4.945759 6 7 8 9 10 6 C 0.000000 7 H 3.921322 0.000000 8 H 3.395255 2.494089 0.000000 9 H 2.135493 4.307365 2.460975 0.000000 10 H 1.090269 5.011392 4.307365 2.494089 0.000000 11 S 3.942452 4.436474 5.718508 5.718508 4.436473 12 O 3.960461 4.453830 5.357770 5.357770 4.453829 13 O 5.139995 5.523869 7.043947 7.043946 5.523867 14 C 2.453114 4.642110 5.304146 4.584685 2.657320 15 H 3.455733 4.965809 6.029926 5.567338 3.706047 16 H 2.703246 5.582514 5.920894 4.766001 2.455903 17 C 3.768635 2.657320 4.584685 5.304146 4.642110 18 H 4.637492 2.455903 4.766002 5.920894 5.582514 19 H 4.256034 3.706047 5.567338 6.029926 4.965809 11 12 13 14 15 11 S 0.000000 12 O 1.416531 0.000000 13 O 1.419604 2.593782 0.000000 14 C 2.483781 3.300974 3.175290 0.000000 15 H 2.487326 3.663822 2.706410 1.084923 0.000000 16 H 3.096587 3.725725 3.671844 1.083443 1.795673 17 C 2.483781 3.300975 3.175292 2.890981 2.734810 18 H 3.096588 3.725726 3.671846 3.958866 3.762600 19 H 2.487327 3.663822 2.706411 2.734810 2.179928 16 17 18 19 16 H 0.000000 17 C 3.958866 0.000000 18 H 5.015174 1.083443 0.000000 19 H 3.762600 1.084923 1.795673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442851 0.6929158 0.6487671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831390858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146248767277E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000048696 0.000396869 -0.000487305 2 6 0.000048697 -0.000396868 -0.000487298 3 6 -0.000241523 -0.000113933 0.000211544 4 6 -0.000040119 -0.000096484 0.000264031 5 6 -0.000040117 0.000096482 0.000264032 6 6 -0.000241524 0.000113933 0.000211546 7 1 -0.000022649 -0.000010056 0.000046223 8 1 0.000001736 0.000009263 0.000046640 9 1 0.000001736 -0.000009263 0.000046640 10 1 -0.000022649 0.000010056 0.000046223 11 16 0.008398915 0.000000008 0.009317520 12 8 -0.000257461 -0.000000002 0.002441274 13 8 0.000956269 -0.000000006 -0.000692353 14 6 -0.003696822 0.002621175 -0.004948631 15 1 -0.000020965 0.000096672 0.000166466 16 1 -0.000577217 0.000255151 -0.000832196 17 6 -0.003696819 -0.002621174 -0.004948626 18 1 -0.000577217 -0.000255150 -0.000832195 19 1 -0.000020966 -0.000096672 0.000166465 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317520 RMS 0.002128687 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093367 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # 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 -0.694214 0.739432 -0.673278 2 6 0 -0.694215 -0.739432 -0.673277 3 6 0 -1.850016 -1.415811 -0.074238 4 6 0 -2.895719 -0.727454 0.428985 5 6 0 -2.895719 0.727455 0.428984 6 6 0 -1.850015 1.415811 -0.074238 7 1 0 -1.831466 -2.505973 -0.072031 8 1 0 -3.763915 -1.230266 0.853932 9 1 0 -3.763915 1.230267 0.853932 10 1 0 -1.831466 2.505973 -0.072032 11 16 0 1.809875 0.000000 0.397179 12 8 0 1.374355 0.000001 1.743498 13 8 0 3.092283 0.000001 -0.208479 14 6 0 0.385219 1.452302 -1.076860 15 1 0 1.155704 1.091413 -1.749407 16 1 0 0.473003 2.517268 -0.898765 17 6 0 0.385219 -1.452303 -1.076860 18 1 0 0.473003 -2.517269 -0.898764 19 1 0 1.155703 -1.091415 -1.749406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517895 1.467042 0.000000 4 C 2.865896 2.462062 1.349283 0.000000 5 C 2.462062 2.865896 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831622 2.437277 1.349283 7 H 3.491058 2.185292 1.090322 2.132318 3.440742 8 H 3.954130 3.463574 2.135167 1.089570 2.183350 9 H 3.463574 3.954130 3.395031 2.183350 1.089570 10 H 2.185292 3.491058 3.921828 3.440742 2.132318 11 S 2.821897 2.821897 3.952411 4.761599 4.761598 12 O 3.265967 3.265968 3.962985 4.526662 4.526662 13 O 3.885918 3.885919 5.142846 6.065618 6.065618 14 C 1.355079 2.476239 3.771949 4.217045 3.682055 15 H 2.168903 2.816425 4.257548 4.946483 4.614313 16 H 2.138678 3.466892 4.641699 4.862040 4.039139 17 C 2.476239 1.355079 2.450072 3.682055 4.217045 18 H 3.466892 2.138678 2.699901 4.039139 4.862040 19 H 2.816425 2.168903 3.456265 4.614313 4.946483 6 7 8 9 10 6 C 0.000000 7 H 3.921828 0.000000 8 H 3.395031 2.493831 0.000000 9 H 2.135167 4.307116 2.460533 0.000000 10 H 1.090322 5.011945 4.307116 2.493831 0.000000 11 S 3.952411 4.445157 5.726195 5.726195 4.445157 12 O 3.962984 4.455708 5.357864 5.357863 4.455707 13 O 5.142845 5.526466 7.046256 7.046256 5.526465 14 C 2.450072 4.646646 5.304663 4.581765 2.652092 15 H 3.456265 4.967692 6.030773 5.567701 3.706446 16 H 2.699901 5.588114 5.921776 4.762331 2.448304 17 C 3.771949 2.652092 4.581765 5.304663 4.646646 18 H 4.641699 2.448304 4.762331 5.921776 5.588114 19 H 4.257548 3.706446 5.567701 6.030773 4.967692 11 12 13 14 15 11 S 0.000000 12 O 1.415010 0.000000 13 O 1.418235 2.600286 0.000000 14 C 2.512293 3.322948 3.192407 0.000000 15 H 2.495386 3.665975 2.704807 1.084530 0.000000 16 H 3.131028 3.759072 3.697804 1.083317 1.795197 17 C 2.512294 3.322949 3.192408 2.904606 2.741617 18 H 3.131028 3.759073 3.697806 3.974534 3.769915 19 H 2.495387 3.665975 2.704808 2.741616 2.182828 16 17 18 19 16 H 0.000000 17 C 3.974534 0.000000 18 H 5.034536 1.083317 0.000000 19 H 3.769915 1.084530 1.795197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295217 0.6906365 0.6473350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674380235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493530888434E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016935 0.000349913 -0.000533087 2 6 -0.000016936 -0.000349912 -0.000533086 3 6 -0.000255227 -0.000074682 0.000185822 4 6 -0.000053365 -0.000078821 0.000306054 5 6 -0.000053365 0.000078819 0.000306056 6 6 -0.000255227 0.000074681 0.000185822 7 1 -0.000021152 -0.000006564 0.000046266 8 1 0.000004504 0.000007573 0.000055060 9 1 0.000004504 -0.000007573 0.000055060 10 1 -0.000021152 0.000006564 0.000046266 11 16 0.008638803 0.000000007 0.009674516 12 8 -0.000121246 -0.000000002 0.002631707 13 8 0.000979517 -0.000000005 -0.000618241 14 6 -0.003762046 0.002451506 -0.005135808 15 1 -0.000042387 0.000097601 0.000107347 16 1 -0.000601930 0.000234623 -0.000875649 17 6 -0.003762044 -0.002451504 -0.005135801 18 1 -0.000601930 -0.000234623 -0.000875649 19 1 -0.000042387 -0.000097601 0.000107347 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674516 RMS 0.002189454 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585214 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 -0.694184 0.740444 -0.674835 2 6 0 -0.694185 -0.740444 -0.674835 3 6 0 -1.850830 -1.415942 -0.073708 4 6 0 -2.895810 -0.727751 0.429829 5 6 0 -2.895810 0.727751 0.429828 6 6 0 -1.850830 1.415942 -0.073708 7 1 0 -1.832099 -2.506141 -0.070600 8 1 0 -3.763753 -1.230092 0.855812 9 1 0 -3.763753 1.230092 0.855811 10 1 0 -1.832098 2.506141 -0.070601 11 16 0 1.818571 0.000000 0.406983 12 8 0 1.374278 0.000001 1.748947 13 8 0 3.094295 0.000001 -0.209631 14 6 0 0.374832 1.458468 -1.090701 15 1 0 1.155930 1.093032 -1.747759 16 1 0 0.454066 2.526186 -0.926345 17 6 0 0.374832 -1.458469 -1.090700 18 1 0 0.454065 -2.526187 -0.926345 19 1 0 1.155930 -1.093034 -1.747758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463250 1.348755 0.000000 5 C 2.463250 2.867583 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 H 3.492888 2.185780 1.090364 2.131803 3.440926 8 H 3.955773 3.464807 2.134905 1.089556 2.183560 9 H 3.464807 3.955773 3.394816 2.183560 1.089556 10 H 2.185780 3.492888 3.922130 3.440926 2.131803 11 S 2.834171 2.834171 3.962381 4.770276 4.770276 12 O 3.271316 3.271317 3.965890 4.528062 4.528062 13 O 3.888091 3.888091 5.145642 6.067940 6.067939 14 C 1.353255 2.480112 3.774928 4.217661 3.680089 15 H 2.167581 2.817042 4.258874 4.947094 4.614316 16 H 2.137899 3.471687 4.645419 4.863022 4.036737 17 C 2.480112 1.353255 2.447377 3.680089 4.217661 18 H 3.471687 2.137899 2.696697 4.036737 4.863022 19 H 2.817042 2.167581 3.456490 4.614316 4.947094 6 7 8 9 10 6 C 0.000000 7 H 3.922130 0.000000 8 H 3.394816 2.493558 0.000000 9 H 2.134905 4.306851 2.460184 0.000000 10 H 1.090364 5.012283 4.306851 2.493558 0.000000 11 S 3.962380 4.453787 5.733839 5.733839 4.453786 12 O 3.965890 4.457841 5.358188 5.358188 4.457840 13 O 5.145641 5.528963 7.048483 7.048483 5.528962 14 C 2.447377 4.650729 5.305200 4.579187 2.647407 15 H 3.456490 4.969430 6.031481 5.567822 3.706487 16 H 2.696697 5.593136 5.922474 4.758774 2.441157 17 C 3.774928 2.647407 4.579187 5.305200 4.650729 18 H 4.645419 2.441157 4.758774 5.922474 5.593136 19 H 4.258874 3.706487 5.567822 6.031481 4.969430 11 12 13 14 15 11 S 0.000000 12 O 1.413599 0.000000 13 O 1.416928 2.606623 0.000000 14 C 2.540584 3.345088 3.209188 0.000000 15 H 2.505339 3.670060 2.705146 1.084151 0.000000 16 H 3.165636 3.792834 3.723722 1.083195 1.794788 17 C 2.540584 3.345089 3.209189 2.916937 2.748090 18 H 3.165637 3.792835 3.723724 3.988830 3.777047 19 H 2.505339 3.670061 2.705147 2.748090 2.186066 16 17 18 19 16 H 0.000000 17 C 3.988830 0.000000 18 H 5.052373 1.083195 0.000000 19 H 3.777047 1.084151 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150225 0.6882730 0.6459294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518586689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480900411503E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-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= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099388 0.000293299 -0.000579327 2 6 -0.000099388 -0.000293298 -0.000579324 3 6 -0.000259125 -0.000038555 0.000154533 4 6 -0.000063088 -0.000059804 0.000342661 5 6 -0.000063087 0.000059803 0.000342662 6 6 -0.000259125 0.000038555 0.000154534 7 1 -0.000019188 -0.000003306 0.000044238 8 1 0.000007261 0.000005827 0.000061914 9 1 0.000007261 -0.000005827 0.000061914 10 1 -0.000019188 0.000003306 0.000044238 11 16 0.008533592 0.000000005 0.009660235 12 8 0.000053368 -0.000000001 0.002730708 13 8 0.000965920 -0.000000004 -0.000497849 14 6 -0.003681515 0.002168905 -0.005139613 15 1 -0.000065120 0.000090641 0.000048640 16 1 -0.000596279 0.000200417 -0.000879598 17 6 -0.003681513 -0.002168904 -0.005139608 18 1 -0.000596279 -0.000200417 -0.000879597 19 1 -0.000065120 -0.000090641 0.000048640 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660235 RMS 0.002167578 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= -0.0001837950 Current lowest Hessian eigenvalue = 0.0000546839 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306926 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 -0.694465 0.741268 -0.676546 2 6 0 -0.694465 -0.741268 -0.676546 3 6 0 -1.851646 -1.415993 -0.073266 4 6 0 -2.895937 -0.727982 0.430796 5 6 0 -2.895936 0.727982 0.430796 6 6 0 -1.851645 1.415993 -0.073266 7 1 0 -1.832690 -2.506220 -0.069212 8 1 0 -3.763492 -1.229960 0.857948 9 1 0 -3.763492 1.229961 0.857947 10 1 0 -1.832689 2.506220 -0.069212 11 16 0 1.827259 0.000000 0.416895 12 8 0 1.374588 0.000001 1.754673 13 8 0 3.096307 0.000001 -0.210532 14 6 0 0.364619 1.463933 -1.104766 15 1 0 1.155077 1.094570 -1.747687 16 1 0 0.435172 2.534196 -0.954389 17 6 0 0.364619 -1.463934 -1.104766 18 1 0 0.435171 -2.534197 -0.954388 19 1 0 1.155077 -1.094572 -1.747686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521267 1.469104 0.000000 4 C 2.869038 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831986 2.437468 1.348325 7 H 3.494365 2.186199 1.090399 2.131345 3.441012 8 H 3.957188 3.465893 2.134695 1.089538 2.183724 9 H 3.465893 3.957188 3.394611 2.183724 1.089538 10 H 2.186199 3.494365 3.922261 3.441012 2.131345 11 S 2.846784 2.846784 3.972358 4.778988 4.778988 12 O 3.277390 3.277390 3.969255 4.529900 4.529899 13 O 3.890578 3.890579 5.148410 6.070276 6.070276 14 C 1.351768 2.483535 3.777539 4.218254 3.678424 15 H 2.166327 2.817526 4.259929 4.947545 4.614205 16 H 2.137257 3.475909 4.648646 4.863828 4.034529 17 C 2.483535 1.351768 2.445019 3.678424 4.218254 18 H 3.475909 2.137257 2.693750 4.034529 4.863829 19 H 2.817526 2.166327 3.456498 4.614205 4.947545 6 7 8 9 10 6 C 0.000000 7 H 3.922261 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459920 0.000000 10 H 1.090399 5.012440 4.306584 2.493283 0.000000 11 S 3.972358 4.462361 5.741413 5.741412 4.462360 12 O 3.969254 4.460306 5.358804 5.358804 4.460305 13 O 5.148409 5.531377 7.050624 7.050623 5.531375 14 C 2.445019 4.654316 5.305715 4.576930 2.643274 15 H 3.456498 4.970888 6.032006 5.567763 3.706317 16 H 2.693750 5.597547 5.923024 4.755456 2.434648 17 C 3.777539 2.643274 4.576930 5.305715 4.654316 18 H 4.648646 2.434648 4.755456 5.923024 5.597547 19 H 4.259929 3.706317 5.567763 6.032006 4.970888 11 12 13 14 15 11 S 0.000000 12 O 1.412290 0.000000 13 O 1.415680 2.612728 0.000000 14 C 2.568631 3.367422 3.225658 0.000000 15 H 2.517007 3.675975 2.707268 1.083790 0.000000 16 H 3.200074 3.826705 3.749282 1.083076 1.794467 17 C 2.568632 3.367423 3.225660 2.927868 2.753928 18 H 3.200075 3.826706 3.749284 4.001580 3.783589 19 H 2.517007 3.675976 2.707269 2.753928 2.189142 16 17 18 19 16 H 0.000000 17 C 4.001580 0.000000 18 H 5.068394 1.083076 0.000000 19 H 3.783589 1.083790 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007916 0.6858238 0.6445520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370568914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143029092419E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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= 38 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 -0.000190116 0.000238121 -0.000631139 2 6 -0.000190116 -0.000238120 -0.000631139 3 6 -0.000258550 -0.000010418 0.000122213 4 6 -0.000067231 -0.000043113 0.000374424 5 6 -0.000067231 0.000043112 0.000374425 6 6 -0.000258550 0.000010418 0.000122214 7 1 -0.000017161 -0.000000720 0.000040929 8 1 0.000009962 0.000004269 0.000067577 9 1 0.000009962 -0.000004269 0.000067577 10 1 -0.000017160 0.000000720 0.000040929 11 16 0.008190171 0.000000003 0.009385720 12 8 0.000250614 0.000000000 0.002762757 13 8 0.000930101 -0.000000003 -0.000349073 14 6 -0.003508794 0.001828148 -0.005014953 15 1 -0.000085836 0.000076577 -0.000005324 16 1 -0.000567719 0.000159813 -0.000853432 17 6 -0.003508792 -0.001828148 -0.005014947 18 1 -0.000567719 -0.000159813 -0.000853432 19 1 -0.000085835 -0.000076577 -0.000005324 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385720 RMS 0.002090462 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531621 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 -0.695082 0.741934 -0.678483 2 6 0 -0.695082 -0.741935 -0.678483 3 6 0 -1.852479 -1.415983 -0.072907 4 6 0 -2.896083 -0.728163 0.431904 5 6 0 -2.896083 0.728163 0.431903 6 6 0 -1.852478 1.415983 -0.072907 7 1 0 -1.833251 -2.506229 -0.067876 8 1 0 -3.763121 -1.229864 0.860374 9 1 0 -3.763121 1.229865 0.860373 10 1 0 -1.833250 2.506229 -0.067877 11 16 0 1.835911 0.000000 0.426899 12 8 0 1.375357 0.000001 1.760699 13 8 0 3.098327 0.000001 -0.211137 14 6 0 0.354564 1.468653 -1.119057 15 1 0 1.153206 1.095802 -1.749155 16 1 0 0.416586 2.541190 -0.982635 17 6 0 0.354564 -1.468655 -1.119056 18 1 0 0.416585 -2.541191 -0.982634 19 1 0 1.153205 -1.095803 -1.749155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831966 2.437479 1.347976 7 H 3.495545 2.186550 1.090427 2.130941 3.441029 8 H 3.958400 3.466845 2.134527 1.089516 2.183852 9 H 3.466845 3.958400 3.394418 2.183852 1.089516 10 H 2.186550 3.495545 3.922262 3.441029 2.130941 11 S 2.859766 2.859767 3.982340 4.787694 4.787694 12 O 3.284325 3.284326 3.973166 4.532231 4.532231 13 O 3.893434 3.893435 5.151174 6.072617 6.072617 14 C 1.350549 2.486476 3.779761 4.218789 3.677024 15 H 2.165116 2.817762 4.260635 4.947787 4.613991 16 H 2.136735 3.479544 4.651395 4.864500 4.032587 17 C 2.486476 1.350549 2.442998 3.677024 4.218789 18 H 3.479544 2.136735 2.691161 4.032587 4.864500 19 H 2.817762 2.165116 3.456365 4.613991 4.947787 6 7 8 9 10 6 C 0.000000 7 H 3.922262 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306325 2.459729 0.000000 10 H 1.090427 5.012457 4.306325 2.493021 0.000000 11 S 3.982340 4.470876 5.748880 5.748880 4.470876 12 O 3.973165 4.463187 5.359768 5.359768 4.463186 13 O 5.151174 5.533731 7.052671 7.052671 5.533729 14 C 2.442998 4.657382 5.306173 4.574985 2.639711 15 H 3.456365 4.971946 6.032299 5.567573 3.706065 16 H 2.691161 5.601338 5.923468 4.752494 2.428944 17 C 3.779761 2.639711 4.574985 5.306173 4.657382 18 H 4.651395 2.428944 4.752494 5.923468 5.601338 19 H 4.260635 3.706065 5.567573 6.032299 4.971946 11 12 13 14 15 11 S 0.000000 12 O 1.411074 0.000000 13 O 1.414491 2.618542 0.000000 14 C 2.596404 3.389978 3.241835 0.000000 15 H 2.530233 3.683640 2.711047 1.083453 0.000000 16 H 3.234025 3.860410 3.774200 1.082955 1.794244 17 C 2.596404 3.389979 3.241837 2.937308 2.758856 18 H 3.234026 3.860411 3.774202 4.012644 3.789179 19 H 2.530234 3.683641 2.711048 2.758856 2.191605 16 17 18 19 16 H 0.000000 17 C 4.012644 0.000000 18 H 5.082381 1.082955 0.000000 19 H 3.789179 1.083453 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868258 0.6832873 0.6432035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233582865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233486937680E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283574 0.000189218 -0.000689094 2 6 -0.000283573 -0.000189218 -0.000689093 3 6 -0.000256533 0.000007962 0.000090127 4 6 -0.000065076 -0.000029926 0.000402067 5 6 -0.000065075 0.000029925 0.000402068 6 6 -0.000256533 -0.000007962 0.000090127 7 1 -0.000015335 0.000001042 0.000036842 8 1 0.000012683 0.000003033 0.000072437 9 1 0.000012683 -0.000003033 0.000072438 10 1 -0.000015335 -0.000001042 0.000036842 11 16 0.007687738 0.000000001 0.008932990 12 8 0.000457283 0.000000001 0.002746634 13 8 0.000882509 -0.000000002 -0.000186153 14 6 -0.003279786 0.001468632 -0.004801185 15 1 -0.000102900 0.000057344 -0.000052314 16 1 -0.000523245 0.000118335 -0.000805619 17 6 -0.003279784 -0.001468632 -0.004801181 18 1 -0.000523245 -0.000118335 -0.000805618 19 1 -0.000102900 -0.000057344 -0.000052314 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932990 RMS 0.001977865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030268 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 -0.696070 0.742469 -0.680722 2 6 0 -0.696070 -0.742470 -0.680722 3 6 0 -1.853346 -1.415933 -0.072631 4 6 0 -2.896231 -0.728304 0.433170 5 6 0 -2.896231 0.728305 0.433170 6 6 0 -1.853346 1.415933 -0.072632 7 1 0 -1.833794 -2.506189 -0.066606 8 1 0 -3.762622 -1.229797 0.863134 9 1 0 -3.762621 1.229797 0.863134 10 1 0 -1.833794 2.506189 -0.066607 11 16 0 1.844496 0.000000 0.436977 12 8 0 1.376661 0.000001 1.767047 13 8 0 3.100365 0.000001 -0.211398 14 6 0 0.344661 1.472594 -1.133562 15 1 0 1.150365 1.096532 -1.752128 16 1 0 0.398557 2.547095 -1.010831 17 6 0 0.344661 -1.472595 -1.133562 18 1 0 0.398556 -2.547096 -1.010831 19 1 0 1.150365 -1.096533 -1.752127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 H 3.496475 2.186838 1.090448 2.130592 3.441003 8 H 3.959427 3.467667 2.134394 1.089493 2.183956 9 H 3.467667 3.959427 3.394242 2.183956 1.089493 10 H 2.186838 3.496475 3.922176 3.441003 2.130592 11 S 2.873149 2.873149 3.992318 4.796346 4.796346 12 O 3.292270 3.292271 3.977717 4.535115 4.535114 13 O 3.896722 3.896723 5.153967 6.074954 6.074954 14 C 1.349544 2.488914 3.781587 4.219240 3.675867 15 H 2.163930 2.817652 4.260924 4.947777 4.613682 16 H 2.136318 3.482588 4.653696 4.865081 4.030976 17 C 2.488914 1.349544 2.441315 3.675867 4.219240 18 H 3.482588 2.136318 2.689017 4.030976 4.865081 19 H 2.817652 2.163930 3.456154 4.613682 4.947777 6 7 8 9 10 6 C 0.000000 7 H 3.922176 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459594 0.000000 10 H 1.090448 5.012378 4.306087 2.492784 0.000000 11 S 3.992317 4.479330 5.756194 5.756194 4.479330 12 O 3.977716 4.466575 5.361127 5.361127 4.466574 13 O 5.153967 5.536053 7.054616 7.054616 5.536052 14 C 2.441315 4.659912 5.306551 4.573349 2.636737 15 H 3.456154 4.972504 6.032316 5.567296 3.705849 16 H 2.689017 5.604520 5.923856 4.749992 2.424175 17 C 3.781587 2.636737 4.573349 5.306551 4.659912 18 H 4.653696 2.424175 4.749992 5.923856 5.604520 19 H 4.260924 3.705849 5.567296 6.032316 4.972504 11 12 13 14 15 11 S 0.000000 12 O 1.409949 0.000000 13 O 1.413364 2.624005 0.000000 14 C 2.623857 3.412783 3.257732 0.000000 15 H 2.544873 3.692991 2.716381 1.083145 0.000000 16 H 3.267198 3.893711 3.798230 1.082831 1.794121 17 C 2.623858 3.412784 3.257733 2.945188 2.762643 18 H 3.267199 3.893712 3.798232 4.021924 3.793516 19 H 2.544873 3.692991 2.716382 2.762643 2.193065 16 17 18 19 16 H 0.000000 17 C 4.021924 0.000000 18 H 5.094192 1.082830 0.000000 19 H 3.793516 1.083145 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731171 0.6806626 0.6418837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108655111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318277581533E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 -0.000375076 0.000148177 -0.000750915 2 6 -0.000375075 -0.000148176 -0.000750914 3 6 -0.000254808 0.000017005 0.000057855 4 6 -0.000056674 -0.000020279 0.000426297 5 6 -0.000056673 0.000020279 0.000426298 6 6 -0.000254808 -0.000017006 0.000057857 7 1 -0.000013886 0.000002001 0.000032191 8 1 0.000015517 0.000002156 0.000076800 9 1 0.000015517 -0.000002157 0.000076800 10 1 -0.000013886 -0.000002001 0.000032192 11 16 0.007085978 0.000000002 0.008363932 12 8 0.000662467 0.000000001 0.002696406 13 8 0.000830350 -0.000000002 -0.000020343 14 6 -0.003019680 0.001118762 -0.004527520 15 1 -0.000115672 0.000035395 -0.000091167 16 1 -0.000469119 0.000079894 -0.000743544 17 6 -0.003019679 -0.001118762 -0.004527516 18 1 -0.000469119 -0.000079894 -0.000743544 19 1 -0.000115672 -0.000035395 -0.000091167 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363932 RMS 0.001844304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660168 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # 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 -0.697465 0.742894 -0.683336 2 6 0 -0.697466 -0.742895 -0.683336 3 6 0 -1.854266 -1.415866 -0.072452 4 6 0 -2.896361 -0.728417 0.434618 5 6 0 -2.896361 0.728418 0.434618 6 6 0 -1.854266 1.415866 -0.072452 7 1 0 -1.834338 -2.506123 -0.065426 8 1 0 -3.761968 -1.229749 0.866286 9 1 0 -3.761967 1.229749 0.866286 10 1 0 -1.834338 2.506123 -0.065427 11 16 0 1.852971 0.000000 0.447099 12 8 0 1.378575 0.000001 1.773742 13 8 0 3.102433 0.000001 -0.211269 14 6 0 0.334917 1.475735 -1.148257 15 1 0 1.146607 1.096607 -1.756558 16 1 0 0.381308 2.551881 -1.038734 17 6 0 0.334917 -1.475736 -1.148256 18 1 0 0.381307 -2.551882 -1.038733 19 1 0 1.146607 -1.096609 -1.756558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 H 3.497200 2.187069 1.090462 2.130299 3.440958 8 H 3.960281 3.468361 2.134290 1.089470 2.184039 9 H 3.468361 3.960281 3.394088 2.184039 1.089470 10 H 2.187069 3.497200 3.922046 3.440958 2.130299 11 S 2.886954 2.886954 4.002276 4.804884 4.804884 12 O 3.301374 3.301374 3.983010 4.538604 4.538604 13 O 3.900508 3.900509 5.156822 6.077277 6.077277 14 C 1.348711 2.490839 3.783019 4.219590 3.674934 15 H 2.162758 2.817122 4.260748 4.947480 4.613286 16 H 2.135999 3.485054 4.655589 4.865618 4.029751 17 C 2.490839 1.348711 2.439972 3.674934 4.219590 18 H 3.485054 2.135999 2.687381 4.029751 4.865618 19 H 2.817122 2.162758 3.455919 4.613286 4.947480 6 7 8 9 10 6 C 0.000000 7 H 3.922046 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305878 2.459498 0.000000 10 H 1.090462 5.012247 4.305878 2.492584 0.000000 11 S 4.002276 4.487715 5.763292 5.763292 4.487715 12 O 3.983009 4.470571 5.362922 5.362922 4.470570 13 O 5.156821 5.538379 7.056444 7.056444 5.538378 14 C 2.439972 4.661908 5.306834 4.572019 2.634367 15 H 3.455919 4.972487 6.032027 5.566968 3.705765 16 H 2.687381 5.607123 5.924234 4.748037 2.420435 17 C 3.783019 2.634367 4.572019 5.306834 4.661908 18 H 4.655589 2.420435 4.748037 5.924234 5.607123 19 H 4.260748 3.705765 5.566969 6.032027 4.972487 11 12 13 14 15 11 S 0.000000 12 O 1.408912 0.000000 13 O 1.412305 2.629060 0.000000 14 C 2.650932 3.435853 3.273359 0.000000 15 H 2.560782 3.703967 2.723182 1.082870 0.000000 16 H 3.299332 3.926405 3.821167 1.082700 1.794095 17 C 2.650932 3.435854 3.273360 2.951470 2.765107 18 H 3.299332 3.926406 3.821169 4.029372 3.796371 19 H 2.560782 3.703968 2.723183 2.765107 2.193216 16 17 18 19 16 H 0.000000 17 C 4.029372 0.000000 18 H 5.103763 1.082700 0.000000 19 H 3.796371 1.082870 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596547 0.6779504 0.6405918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995391986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396801233944E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-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= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 -0.000460132 0.000114925 -0.000812741 2 6 -0.000460131 -0.000114925 -0.000812740 3 6 -0.000254311 0.000018511 0.000024388 4 6 -0.000042550 -0.000013773 0.000447638 5 6 -0.000042550 0.000013773 0.000447639 6 6 -0.000254310 -0.000018511 0.000024388 7 1 -0.000012955 0.000002306 0.000026990 8 1 0.000018546 0.000001618 0.000080835 9 1 0.000018546 -0.000001618 0.000080835 10 1 -0.000012955 -0.000002306 0.000026990 11 16 0.006430811 0.000000000 0.007726208 12 8 0.000857329 0.000000001 0.002622353 13 8 0.000778150 -0.000000001 0.000139665 14 6 -0.002746928 0.000798911 -0.004216269 15 1 -0.000124045 0.000013172 -0.000121421 16 1 -0.000410771 0.000046955 -0.000673535 17 6 -0.002746927 -0.000798911 -0.004216266 18 1 -0.000410771 -0.000046955 -0.000673534 19 1 -0.000124045 -0.000013173 -0.000121421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726208 RMS 0.001700569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331704 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # 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 -0.699301 0.743227 -0.686395 2 6 0 -0.699301 -0.743227 -0.686395 3 6 0 -1.855258 -1.415800 -0.072388 4 6 0 -2.896450 -0.728509 0.436273 5 6 0 -2.896450 0.728510 0.436273 6 6 0 -1.855257 1.415800 -0.072389 7 1 0 -1.834908 -2.506051 -0.064375 8 1 0 -3.761124 -1.229712 0.869895 9 1 0 -3.761124 1.229713 0.869894 10 1 0 -1.834907 2.506051 -0.064376 11 16 0 1.861291 0.000000 0.457230 12 8 0 1.381173 0.000001 1.780806 13 8 0 3.104545 0.000001 -0.210706 14 6 0 0.325344 1.478080 -1.163098 15 1 0 1.141991 1.095926 -1.762374 16 1 0 0.365018 2.555559 -1.066112 17 6 0 0.325343 -1.478081 -1.163098 18 1 0 0.365017 -2.555560 -1.066111 19 1 0 1.141991 -1.095928 -1.762374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 H 3.497759 2.187249 1.090470 2.130064 3.440916 8 H 3.960970 3.468928 2.134210 1.089447 2.184107 9 H 3.468928 3.960970 3.393959 2.184107 1.089447 10 H 2.187249 3.497759 3.921912 3.440916 2.130064 11 S 2.901188 2.901188 4.012196 4.813238 4.813238 12 O 3.311772 3.311773 3.989149 4.542748 4.542747 13 O 3.904857 3.904857 5.159774 6.079576 6.079576 14 C 1.348018 2.492258 3.784074 4.219832 3.674207 15 H 2.161593 2.816128 4.260085 4.946880 4.612813 16 H 2.135769 3.486969 4.657124 4.866152 4.028950 17 C 2.492258 1.348018 2.438964 3.674207 4.219832 18 H 3.486969 2.135769 2.686291 4.028950 4.866152 19 H 2.816128 2.161593 3.455701 4.612813 4.946880 6 7 8 9 10 6 C 0.000000 7 H 3.921912 0.000000 8 H 3.393959 2.492431 0.000000 9 H 2.134210 4.305705 2.459425 0.000000 10 H 1.090470 5.012101 4.305705 2.492431 0.000000 11 S 4.012196 4.496025 5.770098 5.770098 4.496025 12 O 3.989148 4.475284 5.365182 5.365181 4.475283 13 O 5.159773 5.540749 7.058137 7.058137 5.540748 14 C 2.438964 4.663387 5.307016 4.570991 2.632603 15 H 3.455701 4.971857 6.031416 5.566621 3.705884 16 H 2.686291 5.609193 5.924648 4.746687 2.417767 17 C 3.784074 2.632603 4.570991 5.307016 4.663387 18 H 4.657124 2.417767 4.746687 5.924648 5.609193 19 H 4.260085 3.705884 5.566621 6.031416 4.971857 11 12 13 14 15 11 S 0.000000 12 O 1.407965 0.000000 13 O 1.411318 2.633653 0.000000 14 C 2.677558 3.459200 3.288728 0.000000 15 H 2.577807 3.716501 2.731363 1.082630 0.000000 16 H 3.330208 3.958332 3.842864 1.082562 1.794156 17 C 2.677559 3.459201 3.288729 2.956162 2.766146 18 H 3.330208 3.958333 3.842866 4.035001 3.797607 19 H 2.577807 3.716502 2.731364 2.766146 2.191854 16 17 18 19 16 H 0.000000 17 C 4.035001 0.000000 18 H 5.111119 1.082562 0.000000 19 H 3.797607 1.082630 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464256 0.6751546 0.6393263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892615028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468888761066E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000534627 0.000088673 -0.000870025 2 6 -0.000534627 -0.000088673 -0.000870024 3 6 -0.000255326 0.000014957 -0.000011272 4 6 -0.000023643 -0.000009709 0.000466367 5 6 -0.000023643 0.000009709 0.000466368 6 6 -0.000255325 -0.000014957 -0.000011271 7 1 -0.000012646 0.000002144 0.000021150 8 1 0.000021795 0.000001358 0.000084571 9 1 0.000021795 -0.000001358 0.000084571 10 1 -0.000012646 -0.000002144 0.000021150 11 16 0.005757867 0.000000000 0.007057213 12 8 0.001034808 0.000000002 0.002532054 13 8 0.000728670 -0.000000001 0.000287101 14 6 -0.002475293 0.000522836 -0.003885105 15 1 -0.000128255 -0.000007136 -0.000143126 16 1 -0.000352679 0.000020749 -0.000600748 17 6 -0.002475292 -0.000522836 -0.003885102 18 1 -0.000352679 -0.000020749 -0.000600748 19 1 -0.000128254 0.000007136 -0.000143126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057213 RMS 0.001554689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994933 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 -0.701598 0.743484 -0.689954 2 6 0 -0.701598 -0.743485 -0.689954 3 6 0 -1.856341 -1.415752 -0.072473 4 6 0 -2.896471 -0.728586 0.438159 5 6 0 -2.896470 0.728586 0.438159 6 6 0 -1.856340 1.415752 -0.072473 7 1 0 -1.835537 -2.505987 -0.063515 8 1 0 -3.760051 -1.229680 0.874026 9 1 0 -3.760051 1.229680 0.874026 10 1 0 -1.835536 2.505987 -0.063516 11 16 0 1.869402 0.000000 0.467324 12 8 0 1.384523 0.000001 1.788254 13 8 0 3.106714 0.000001 -0.209670 14 6 0 0.315954 1.479665 -1.178028 15 1 0 1.136596 1.094454 -1.769469 16 1 0 0.349814 2.558188 -1.092757 17 6 0 0.315954 -1.479666 -1.178028 18 1 0 0.349813 -2.558189 -1.092756 19 1 0 1.136596 -1.094456 -1.769469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 H 3.498186 2.187386 1.090471 2.129886 3.440890 8 H 3.961508 3.469374 2.134150 1.089425 2.184161 9 H 3.469374 3.961508 3.393860 2.184161 1.089425 10 H 2.187386 3.498186 3.921804 3.440890 2.129886 11 S 2.915836 2.915836 4.022050 4.821330 4.821330 12 O 3.323580 3.323580 3.996230 4.547581 4.547581 13 O 3.909818 3.909819 5.162856 6.081837 6.081837 14 C 1.347439 2.493195 3.784779 4.219965 3.673670 15 H 2.160438 2.814664 4.258944 4.945981 4.612278 16 H 2.135619 3.488375 4.658357 4.866718 4.028586 17 C 2.493195 1.347439 2.438278 3.673670 4.219965 18 H 3.488375 2.135619 2.685750 4.028586 4.866718 19 H 2.814664 2.160438 3.455531 4.612278 4.945981 6 7 8 9 10 6 C 0.000000 7 H 3.921804 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305572 2.459360 0.000000 10 H 1.090471 5.011974 4.305572 2.492328 0.000000 11 S 4.022050 4.504257 5.776527 5.776526 4.504257 12 O 3.996229 4.480827 5.367920 5.367920 4.480826 13 O 5.162855 5.543210 7.059672 7.059672 5.543209 14 C 2.438278 4.664384 5.307099 4.570256 2.631423 15 H 3.455531 4.970617 6.030491 5.566283 3.706248 16 H 2.685750 5.610790 5.925130 4.745962 2.416157 17 C 3.784779 2.631423 4.570256 5.307099 4.664384 18 H 4.658357 2.416157 4.745962 5.925130 5.610790 19 H 4.258944 3.706248 5.566283 6.030491 4.970617 11 12 13 14 15 11 S 0.000000 12 O 1.407112 0.000000 13 O 1.410412 2.637734 0.000000 14 C 2.703663 3.482826 3.303856 0.000000 15 H 2.595781 3.730508 2.740833 1.082424 0.000000 16 H 3.359662 3.989382 3.863245 1.082418 1.794291 17 C 2.703663 3.482827 3.303857 2.959331 2.765746 18 H 3.359662 3.989383 3.863247 4.038896 3.797206 19 H 2.595781 3.730509 2.740834 2.765746 2.188910 16 17 18 19 16 H 0.000000 17 C 4.038896 0.000000 18 H 5.116377 1.082418 0.000000 19 H 3.797206 1.082424 1.794292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334138 0.6722818 0.6380850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798503207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534675525995E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-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= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000595124 0.000068299 -0.000918439 2 6 -0.000595124 -0.000068298 -0.000918438 3 6 -0.000257707 0.000008918 -0.000049502 4 6 -0.000001147 -0.000007435 0.000482390 5 6 -0.000001146 0.000007435 0.000482391 6 6 -0.000257707 -0.000008918 -0.000049501 7 1 -0.000013018 0.000001713 0.000014603 8 1 0.000025229 0.000001300 0.000087903 9 1 0.000025229 -0.000001300 0.000087903 10 1 -0.000013018 -0.000001713 0.000014604 11 16 0.005094780 0.000000000 0.006386367 12 8 0.001189635 0.000000002 0.002430960 13 8 0.000683185 -0.000000001 0.000417021 14 6 -0.002214966 0.000298343 -0.003548183 15 1 -0.000128825 -0.000023824 -0.000156761 16 1 -0.000298243 0.000001481 -0.000529188 17 6 -0.002214965 -0.000298344 -0.003548181 18 1 -0.000298243 -0.000001481 -0.000529188 19 1 -0.000128825 0.000023824 -0.000156762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386367 RMS 0.001412503 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 = 0.004631938 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # 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 -0.704363 0.743680 -0.694053 2 6 0 -0.704363 -0.743680 -0.694052 3 6 0 -1.857533 -1.415731 -0.072745 4 6 0 -2.896396 -0.728652 0.440302 5 6 0 -2.896396 0.728652 0.440301 6 6 0 -1.857533 1.415730 -0.072746 7 1 0 -1.836268 -2.505944 -0.062927 8 1 0 -3.758707 -1.229647 0.878741 9 1 0 -3.758707 1.229647 0.878740 10 1 0 -1.836267 2.505944 -0.062928 11 16 0 1.877251 0.000000 0.477335 12 8 0 1.388677 0.000001 1.796095 13 8 0 3.108951 0.000001 -0.208133 14 6 0 0.306761 1.480555 -1.192977 15 1 0 1.130516 1.092230 -1.777703 16 1 0 0.335749 2.559871 -1.118492 17 6 0 0.306761 -1.480556 -1.192977 18 1 0 0.335748 -2.559872 -1.118492 19 1 0 1.130516 -1.092232 -1.777703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 H 3.498512 2.187488 1.090465 2.129761 3.440890 8 H 3.961908 3.469706 2.134107 1.089405 2.184203 9 H 3.469706 3.961908 3.393790 2.184203 1.089405 10 H 2.187488 3.498512 3.921745 3.440890 2.129761 11 S 2.930860 2.930860 4.031811 4.829080 4.829080 12 O 3.336871 3.336871 4.004340 4.553127 4.553126 13 O 3.915423 3.915424 5.166101 6.084045 6.084045 14 C 1.346953 2.493696 3.785177 4.220002 3.673306 15 H 2.159298 2.812765 4.257369 4.944813 4.611698 16 H 2.135540 3.489331 4.659343 4.867338 4.028642 17 C 2.493696 1.346953 2.437887 3.673306 4.220002 18 H 3.489331 2.135540 2.685727 4.028642 4.867338 19 H 2.812765 2.159298 3.455426 4.611698 4.944813 6 7 8 9 10 6 C 0.000000 7 H 3.921745 0.000000 8 H 3.393790 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011889 4.305480 2.492277 0.000000 11 S 4.031811 4.512412 5.782489 5.782489 4.512412 12 O 4.004339 4.487315 5.371139 5.371138 4.487313 13 O 5.166100 5.545813 7.061024 7.061023 5.545811 14 C 2.437887 4.664951 5.307093 4.569792 2.630780 15 H 3.455426 4.968815 6.029287 5.565974 3.706864 16 H 2.685727 5.611983 5.925702 4.745840 2.415528 17 C 3.785177 2.630780 4.569792 5.307093 4.664951 18 H 4.659343 2.415528 4.745840 5.925702 5.611983 19 H 4.257369 3.706864 5.565974 6.029287 4.968815 11 12 13 14 15 11 S 0.000000 12 O 1.406355 0.000000 13 O 1.409593 2.641264 0.000000 14 C 2.729180 3.506727 3.318769 0.000000 15 H 2.614532 3.745884 2.751494 1.082253 0.000000 16 H 3.387600 4.019504 3.882311 1.082271 1.794486 17 C 2.729181 3.506728 3.318771 2.961111 2.764002 18 H 3.387600 4.019505 3.882313 4.041217 3.795269 19 H 2.614532 3.745884 2.751495 2.764002 2.184462 16 17 18 19 16 H 0.000000 17 C 4.041217 0.000000 18 H 5.119742 1.082271 0.000000 19 H 3.795269 1.082253 1.794486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205996 0.6693423 0.6368649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710708739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594496687927E-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=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000639406 0.000052677 -0.000954597 2 6 -0.000639406 -0.000052677 -0.000954597 3 6 -0.000261013 0.000002604 -0.000089743 4 6 0.000023558 -0.000006370 0.000495224 5 6 0.000023558 0.000006370 0.000495224 6 6 -0.000261013 -0.000002604 -0.000089742 7 1 -0.000014049 0.000001181 0.000007400 8 1 0.000028755 0.000001369 0.000090629 9 1 0.000028755 -0.000001369 0.000090630 10 1 -0.000014049 -0.000001181 0.000007400 11 16 0.004462493 -0.000000001 0.005736439 12 8 0.001318298 0.000000002 0.002322951 13 8 0.000641885 0.000000000 0.000526116 14 6 -0.001973098 0.000127683 -0.003216702 15 1 -0.000126358 -0.000035869 -0.000163258 16 1 -0.000249729 -0.000011402 -0.000461708 17 6 -0.001973097 -0.000127683 -0.003216700 18 1 -0.000249729 0.000011402 -0.000461708 19 1 -0.000126358 0.000035869 -0.000163257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736439 RMS 0.001278048 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 = 0.004245223 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # 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 -0.707582 0.743826 -0.698709 2 6 0 -0.707582 -0.743827 -0.698709 3 6 0 -1.858853 -1.415740 -0.073249 4 6 0 -2.896201 -0.728710 0.442719 5 6 0 -2.896201 0.728710 0.442718 6 6 0 -1.858853 1.415740 -0.073249 7 1 0 -1.837150 -2.505928 -0.062707 8 1 0 -3.757051 -1.229610 0.884084 9 1 0 -3.757050 1.229611 0.884084 10 1 0 -1.837149 2.505928 -0.062708 11 16 0 1.884791 0.000000 0.487214 12 8 0 1.393672 0.000001 1.804327 13 8 0 3.111267 0.000001 -0.206082 14 6 0 0.297770 1.480851 -1.207869 15 1 0 1.123861 1.089364 -1.786904 16 1 0 0.322805 2.560747 -1.143181 17 6 0 0.297770 -1.480852 -1.207868 18 1 0 0.322805 -2.560748 -1.143180 19 1 0 1.123861 -1.089366 -1.786904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440920 8 H 3.962189 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962189 3.393747 2.184236 1.089388 10 H 2.187561 3.498761 3.921743 3.440920 2.129683 11 S 2.946199 2.946199 4.041449 4.836412 4.836412 12 O 3.351676 3.351677 4.013543 4.559387 4.559386 13 O 3.921679 3.921680 5.169532 6.086184 6.086183 14 C 1.346544 2.493826 3.785317 4.219958 3.673092 15 H 2.158182 2.810506 4.255437 4.943431 4.611094 16 H 2.135522 3.489909 4.660133 4.868019 4.029074 17 C 2.493826 1.346544 2.437750 3.673092 4.219958 18 H 3.489909 2.135522 2.686155 4.029074 4.868019 19 H 2.810506 2.158182 3.455390 4.611094 4.943431 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492272 0.000000 9 H 2.134077 4.305425 2.459221 0.000000 10 H 1.090455 5.011857 4.305425 2.492272 0.000000 11 S 4.041448 4.520501 5.787903 5.787903 4.520501 12 O 4.013543 4.494853 5.374824 5.374823 4.494852 13 O 5.169531 5.548609 7.062166 7.062166 5.548608 14 C 2.437750 4.665156 5.307018 4.569568 2.630600 15 H 3.455390 4.966545 6.027862 5.565711 3.707706 16 H 2.686155 5.612845 5.926368 4.746256 2.415746 17 C 3.785317 2.630600 4.569568 5.307018 4.665156 18 H 4.660133 2.415746 4.746256 5.926368 5.612845 19 H 4.255437 3.707706 5.565711 6.027862 4.966545 11 12 13 14 15 11 S 0.000000 12 O 1.405697 0.000000 13 O 1.408866 2.644216 0.000000 14 C 2.754062 3.530898 3.333505 0.000000 15 H 2.633883 3.762506 2.763240 1.082114 0.000000 16 H 3.414002 4.048701 3.900140 1.082122 1.794725 17 C 2.754063 3.530899 3.333507 2.961702 2.761108 18 H 3.414003 4.048702 3.900142 4.042194 3.792017 19 H 2.633883 3.762506 2.763241 2.761108 2.178730 16 17 18 19 16 H 0.000000 17 C 4.042194 0.000000 18 H 5.121495 1.082122 0.000000 19 H 3.792016 1.082114 1.794725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079606 0.6663486 0.6356620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626460698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648802494521E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-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=2.09D-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= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000666774 0.000040797 -0.000976502 2 6 -0.000666774 -0.000040797 -0.000976502 3 6 -0.000264603 -0.000002435 -0.000130503 4 6 0.000048997 -0.000006095 0.000504049 5 6 0.000048998 0.000006094 0.000504050 6 6 -0.000264603 0.000002435 -0.000130503 7 1 -0.000015623 0.000000676 -0.000000225 8 1 0.000032236 0.000001506 0.000092518 9 1 0.000032237 -0.000001506 0.000092518 10 1 -0.000015623 -0.000000676 -0.000000225 11 16 0.003876066 -0.000000001 0.005124331 12 8 0.001419009 0.000000002 0.002210747 13 8 0.000604192 0.000000000 0.000612594 14 6 -0.001753980 0.000008107 -0.002899222 15 1 -0.000121591 -0.000042989 -0.000163861 16 1 -0.000208296 -0.000018918 -0.000400091 17 6 -0.001753980 -0.000008107 -0.002899221 18 1 -0.000208296 0.000018918 -0.000400090 19 1 -0.000121591 0.000042989 -0.000163861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124331 RMS 0.001153857 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 = 0.003854588 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # 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 -0.711226 0.743935 -0.703921 2 6 0 -0.711226 -0.743936 -0.703920 3 6 0 -1.860313 -1.415779 -0.074025 4 6 0 -2.895861 -0.728762 0.445420 5 6 0 -2.895861 0.728763 0.445420 6 6 0 -1.860312 1.415779 -0.074025 7 1 0 -1.838232 -2.505940 -0.062952 8 1 0 -3.755049 -1.229570 0.890081 9 1 0 -3.755049 1.229570 0.890080 10 1 0 -1.838231 2.505940 -0.062953 11 16 0 1.891980 0.000000 0.496920 12 8 0 1.399523 0.000001 1.812938 13 8 0 3.113665 0.000001 -0.203518 14 6 0 0.288978 1.480673 -1.222628 15 1 0 1.116748 1.086021 -1.796887 16 1 0 0.310899 2.560980 -1.166732 17 6 0 0.288977 -1.480674 -1.222628 18 1 0 0.310898 -2.560981 -1.166731 19 1 0 1.116748 -1.086022 -1.796887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 H 3.498953 2.187611 1.090442 2.129644 3.440977 8 H 3.962376 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962376 3.393729 2.184260 1.089374 10 H 2.187611 3.498953 3.921797 3.440977 2.129644 11 S 2.961779 2.961780 4.050939 4.843260 4.843260 12 O 3.367978 3.367979 4.023878 4.566347 4.566347 13 O 3.928566 3.928566 5.173167 6.088236 6.088236 14 C 1.346198 2.493662 3.785257 4.219856 3.673003 15 H 2.157101 2.807989 4.253251 4.941903 4.610488 16 H 2.135553 3.490186 4.660770 4.868752 4.029809 17 C 2.493662 1.346198 2.437816 3.673003 4.219856 18 H 3.490186 2.135553 2.686941 4.029809 4.868752 19 H 2.807989 2.157101 3.455413 4.610488 4.941903 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305403 2.459140 0.000000 10 H 1.090442 5.011881 4.305403 2.492305 0.000000 11 S 4.050939 4.528540 5.792698 5.792698 4.528539 12 O 4.023877 4.503528 5.378952 5.378951 4.503527 13 O 5.173166 5.551647 7.063076 7.063075 5.551645 14 C 2.437816 4.665078 5.306893 4.569545 2.630786 15 H 3.455413 4.963932 6.026289 5.565501 3.708720 16 H 2.686941 5.613446 5.927114 4.747111 2.416634 17 C 3.785257 2.630786 4.569545 5.306893 4.665078 18 H 4.660770 2.416634 4.747111 5.927114 5.613446 19 H 4.253251 3.708720 5.565501 6.026289 4.963932 11 12 13 14 15 11 S 0.000000 12 O 1.405140 0.000000 13 O 1.408236 2.646579 0.000000 14 C 2.778283 3.555329 3.348109 0.000000 15 H 2.653672 3.780244 2.775958 1.082002 0.000000 16 H 3.438920 4.077027 3.916872 1.081974 1.794991 17 C 2.778283 3.555330 3.348110 2.961347 2.757336 18 H 3.438920 4.077028 3.916874 4.042100 3.787758 19 H 2.653673 3.780244 2.775959 2.757336 2.172043 16 17 18 19 16 H 0.000000 17 C 4.042100 0.000000 18 H 5.121960 1.081974 0.000000 19 H 3.787758 1.082002 1.794991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954730 0.6633149 0.6344719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542928916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698094222463E-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= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 -0.000678101 0.000031789 -0.000983626 2 6 -0.000678101 -0.000031790 -0.000983627 3 6 -0.000267751 -0.000005421 -0.000169581 4 6 0.000073696 -0.000006321 0.000507906 5 6 0.000073696 0.000006321 0.000507906 6 6 -0.000267750 0.000005420 -0.000169580 7 1 -0.000017547 0.000000281 -0.000007869 8 1 0.000035508 0.000001667 0.000093350 9 1 0.000035508 -0.000001667 0.000093350 10 1 -0.000017547 -0.000000281 -0.000007869 11 16 0.003345303 -0.000000001 0.004561579 12 8 0.001491538 0.000000002 0.002096320 13 8 0.000569115 0.000000000 0.000676001 14 6 -0.001559427 -0.000067066 -0.002601910 15 1 -0.000115228 -0.000045593 -0.000160008 16 1 -0.000174130 -0.000022281 -0.000345213 17 6 -0.001559427 0.000067065 -0.002601909 18 1 -0.000174130 0.000022281 -0.000345213 19 1 -0.000115228 0.000045593 -0.000160008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561579 RMS 0.001041244 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 = 0.003483552 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66379 # 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 -0.715250 0.744015 -0.709662 2 6 0 -0.715250 -0.744015 -0.709662 3 6 0 -1.861920 -1.415840 -0.075106 4 6 0 -2.895358 -0.728810 0.448406 5 6 0 -2.895358 0.728810 0.448405 6 6 0 -1.861919 1.415840 -0.075106 7 1 0 -1.839557 -2.505978 -0.063745 8 1 0 -3.752681 -1.229526 0.896725 9 1 0 -3.752681 1.229527 0.896725 10 1 0 -1.839557 2.505977 -0.063745 11 16 0 1.898794 0.000000 0.506421 12 8 0 1.406223 0.000001 1.821909 13 8 0 3.116144 0.000001 -0.200462 14 6 0 0.280375 1.480155 -1.237189 15 1 0 1.109290 1.082394 -1.807469 16 1 0 0.299899 2.560739 -1.189097 17 6 0 0.280374 -1.480156 -1.237188 18 1 0 0.299899 -2.560740 -1.189096 19 1 0 1.109290 -1.082395 -1.807468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 H 3.499104 2.187644 1.090426 2.129633 3.441055 8 H 3.962491 3.470185 2.134045 1.089362 2.184279 9 H 3.470185 3.962491 3.393730 2.184279 1.089362 10 H 2.187644 3.499104 3.921898 3.441055 2.129633 11 S 2.977523 2.977523 4.060264 4.849580 4.849580 12 O 3.385713 3.385713 4.035347 4.573978 4.573977 13 O 3.936041 3.936042 5.177011 6.090185 6.090185 14 C 1.345903 2.493288 3.785056 4.219719 3.673013 15 H 2.156067 2.805334 4.250922 4.940307 4.609902 16 H 2.135620 3.490241 4.661289 4.869519 4.030763 17 C 2.493288 1.345903 2.438031 3.673013 4.219719 18 H 3.490241 2.135620 2.687978 4.030763 4.869519 19 H 2.805334 2.156067 3.455481 4.609902 4.940307 6 7 8 9 10 6 C 0.000000 7 H 3.921898 0.000000 8 H 3.393730 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011955 4.305408 2.492363 0.000000 11 S 4.060263 4.536550 5.796830 5.796830 4.536549 12 O 4.035346 4.513392 5.383492 5.383491 4.513390 13 O 5.177010 5.554961 7.063732 7.063732 5.554960 14 C 2.438031 4.664797 5.306741 4.569676 2.631234 15 H 3.455481 4.961117 6.024649 5.565346 3.709833 16 H 2.687978 5.613850 5.927914 4.748282 2.417993 17 C 3.785056 2.631234 4.569676 5.306741 4.664797 18 H 4.661289 2.417993 4.748282 5.927914 5.613850 19 H 4.250922 3.709833 5.565346 6.024649 4.961117 11 12 13 14 15 11 S 0.000000 12 O 1.404683 0.000000 13 O 1.407702 2.648361 0.000000 14 C 2.801842 3.580010 3.362625 0.000000 15 H 2.673758 3.798964 2.789536 1.081912 0.000000 16 H 3.462460 4.104569 3.932685 1.081830 1.795272 17 C 2.801842 3.580010 3.362626 2.960311 2.752995 18 H 3.462461 4.104570 3.932687 4.041228 3.782845 19 H 2.673758 3.798964 2.789537 2.752995 2.164789 16 17 18 19 16 H 0.000000 17 C 4.041228 0.000000 18 H 5.121478 1.081830 0.000000 19 H 3.782845 1.081912 1.795272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831149 0.6602554 0.6332896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457790061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742879797377E-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= 55 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 -0.000675496 0.000024940 -0.000976708 2 6 -0.000675495 -0.000024940 -0.000976708 3 6 -0.000269750 -0.000006246 -0.000204528 4 6 0.000096286 -0.000006878 0.000505922 5 6 0.000096286 0.000006878 0.000505923 6 6 -0.000269750 0.000006246 -0.000204528 7 1 -0.000019573 0.000000040 -0.000015043 8 1 0.000038398 0.000001829 0.000092978 9 1 0.000038398 -0.000001829 0.000092978 10 1 -0.000019573 -0.000000040 -0.000015043 11 16 0.002875452 -0.000000001 0.004054948 12 8 0.001536984 0.000000002 0.001981178 13 8 0.000535524 0.000000000 0.000717009 14 6 -0.001389242 -0.000106945 -0.002328778 15 1 -0.000107915 -0.000044582 -0.000153138 16 1 -0.000146689 -0.000022699 -0.000297274 17 6 -0.001389242 0.000106944 -0.002328778 18 1 -0.000146689 0.000022699 -0.000297274 19 1 -0.000107915 0.000044582 -0.000153138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054948 RMS 0.000940571 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 = 0.003157183 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90804 # 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 -0.719603 0.744073 -0.715891 2 6 0 -0.719603 -0.744074 -0.715891 3 6 0 -1.863674 -1.415917 -0.076509 4 6 0 -2.894684 -0.728852 0.451659 5 6 0 -2.894684 0.728853 0.451659 6 6 0 -1.863674 1.415917 -0.076509 7 1 0 -1.841157 -2.506035 -0.065136 8 1 0 -3.749940 -1.229481 0.903983 9 1 0 -3.749940 1.229482 0.903982 10 1 0 -1.841156 2.506034 -0.065137 11 16 0 1.905223 0.000000 0.515701 12 8 0 1.413740 0.000001 1.831210 13 8 0 3.118696 0.000001 -0.196952 14 6 0 0.271944 1.479422 -1.251498 15 1 0 1.101588 1.078676 -1.818483 16 1 0 0.289653 2.560183 -1.210273 17 6 0 0.271943 -1.479423 -1.251498 18 1 0 0.289652 -2.560184 -1.210272 19 1 0 1.101588 -1.078678 -1.818483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 H 3.499224 2.187663 1.090409 2.129642 3.441147 8 H 3.962556 3.470238 2.134038 1.089353 2.184292 9 H 3.470238 3.962556 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922033 3.441147 2.129642 11 S 2.993355 2.993355 4.069413 4.855351 4.855351 12 O 3.404778 3.404779 4.047920 4.582238 4.582237 13 O 3.944044 3.944044 5.181057 6.092017 6.092016 14 C 1.345651 2.492784 3.784766 4.219568 3.673095 15 H 2.155088 2.802653 4.248559 4.938714 4.609350 16 H 2.135712 3.490147 4.661718 4.870295 4.031847 17 C 2.492784 1.345651 2.438339 3.673095 4.219568 18 H 3.490147 2.135712 2.689160 4.031847 4.870295 19 H 2.802653 2.155088 3.455573 4.609350 4.938714 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305430 2.458964 0.000000 10 H 1.090409 5.012069 4.305430 2.492435 0.000000 11 S 4.069413 4.544551 5.800281 5.800280 4.544550 12 O 4.047919 4.524455 5.388410 5.388410 4.524454 13 O 5.181056 5.558573 7.064124 7.064124 5.558572 14 C 2.438339 4.664388 5.306581 4.569914 2.631839 15 H 3.455573 4.958238 6.023017 5.565239 3.710973 16 H 2.689160 5.614112 5.928739 4.749647 2.419631 17 C 3.784766 2.631839 4.569914 5.306581 4.664388 18 H 4.661718 2.419631 4.749647 5.928739 5.614112 19 H 4.248559 3.710973 5.565239 6.023017 4.958238 11 12 13 14 15 11 S 0.000000 12 O 1.404322 0.000000 13 O 1.407264 2.649588 0.000000 14 C 2.824763 3.604923 3.377093 0.000000 15 H 2.694028 3.818538 2.803860 1.081841 0.000000 16 H 3.484766 4.131431 3.947764 1.081692 1.795556 17 C 2.824763 3.604924 3.377094 2.958845 2.748391 18 H 3.484766 4.131432 3.947766 4.039856 3.777627 19 H 2.694028 3.818539 2.803861 2.748391 2.157354 16 17 18 19 16 H 0.000000 17 C 4.039856 0.000000 18 H 5.120368 1.081692 0.000000 19 H 3.777627 1.081841 1.795556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708702 0.6571834 0.6321105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369803733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000573 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783645526838E-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=2.50D-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= 55 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 -0.000661750 0.000019704 -0.000957367 2 6 -0.000661750 -0.000019705 -0.000957368 3 6 -0.000270001 -0.000005275 -0.000233185 4 6 0.000115618 -0.000007656 0.000497554 5 6 0.000115618 0.000007656 0.000497554 6 6 -0.000270000 0.000005275 -0.000233183 7 1 -0.000021456 -0.000000034 -0.000021274 8 1 0.000040749 0.000001979 0.000091344 9 1 0.000040749 -0.000001979 0.000091344 10 1 -0.000021456 0.000000034 -0.000021274 11 16 0.002467944 -0.000000002 0.003607122 12 8 0.001557472 0.000000003 0.001866592 13 8 0.000502396 0.000000001 0.000737178 14 6 -0.001241842 -0.000121383 -0.002081969 15 1 -0.000100221 -0.000041102 -0.000144525 16 1 -0.000125004 -0.000021242 -0.000256025 17 6 -0.001241841 0.000121383 -0.002081969 18 1 -0.000125005 0.000021242 -0.000256025 19 1 -0.000100220 0.000041102 -0.000144524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607122 RMS 0.000851494 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 = 0.002901650 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # 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 -0.724230 0.744116 -0.722552 2 6 0 -0.724230 -0.744117 -0.722552 3 6 0 -1.865572 -1.416001 -0.078234 4 6 0 -2.893838 -0.728890 0.455150 5 6 0 -2.893838 0.728891 0.455150 6 6 0 -1.865571 1.416001 -0.078234 7 1 0 -1.843043 -2.506105 -0.067140 8 1 0 -3.746837 -1.229438 0.911788 9 1 0 -3.746837 1.229439 0.911787 10 1 0 -1.843042 2.506105 -0.067140 11 16 0 1.911276 0.000000 0.524755 12 8 0 1.422025 0.000001 1.840806 13 8 0 3.121307 0.000001 -0.193042 14 6 0 0.263666 1.478583 -1.265522 15 1 0 1.093723 1.075033 -1.829795 16 1 0 0.280006 2.559449 -1.230292 17 6 0 0.263665 -1.478584 -1.265521 18 1 0 0.280006 -2.559450 -1.230291 19 1 0 1.093723 -1.075035 -1.829794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 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 1.472832 2.526641 2.832003 2.437702 1.346830 7 H 3.499321 2.187672 1.090393 2.129660 3.441243 8 H 3.962592 3.470268 2.134036 1.089345 2.184302 9 H 3.470268 3.962592 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922187 3.441243 2.129660 11 S 3.009215 3.009215 4.078387 4.860581 4.860581 12 O 3.425042 3.425043 4.061535 4.591078 4.591078 13 O 3.952498 3.952499 5.185288 6.093719 6.093719 14 C 1.345435 2.492218 3.784432 4.219417 3.673225 15 H 2.154170 2.800044 4.246251 4.937182 4.608843 16 H 2.135819 3.489962 4.662075 4.871055 4.032982 17 C 2.492218 1.345435 2.438692 3.673225 4.219417 18 H 3.489962 2.135819 2.690393 4.032982 4.871055 19 H 2.800044 2.154170 3.455669 4.608843 4.937182 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012210 4.305464 2.492511 0.000000 11 S 4.078386 4.552561 5.803065 5.803065 4.552561 12 O 4.061534 4.536682 5.393675 5.393674 4.536681 13 O 5.185287 5.562481 7.064247 7.064246 5.562479 14 C 2.438692 4.663912 5.306429 4.570217 2.632515 15 H 3.455669 4.955411 6.021452 5.565172 3.712076 16 H 2.690393 5.614276 5.929556 4.751094 2.421384 17 C 3.784432 2.632515 4.570217 5.306429 4.663912 18 H 4.662075 2.421384 4.751094 5.929556 5.614276 19 H 4.246251 3.712076 5.565172 6.021452 4.955411 11 12 13 14 15 11 S 0.000000 12 O 1.404050 0.000000 13 O 1.406915 2.650302 0.000000 14 C 2.847090 3.630051 3.391539 0.000000 15 H 2.714405 3.838852 2.818821 1.081782 0.000000 16 H 3.505996 4.157718 3.962278 1.081563 1.795837 17 C 2.847090 3.630052 3.391540 2.957167 2.743786 18 H 3.505996 4.157719 3.962280 4.038219 3.772401 19 H 2.714405 3.838852 2.818822 2.743786 2.150068 16 17 18 19 16 H 0.000000 17 C 4.038219 0.000000 18 H 5.118898 1.081563 0.000000 19 H 3.772401 1.081782 1.795837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587300 0.6541101 0.6309304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279134309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820839367418E-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=1.17D-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= 55 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 -0.000639798 0.000015688 -0.000927703 2 6 -0.000639797 -0.000015688 -0.000927701 3 6 -0.000268072 -0.000003095 -0.000254087 4 6 0.000130861 -0.000008566 0.000482739 5 6 0.000130862 0.000008566 0.000482741 6 6 -0.000268073 0.000003095 -0.000254088 7 1 -0.000022988 0.000000048 -0.000026213 8 1 0.000042434 0.000002110 0.000088491 9 1 0.000042435 -0.000002110 0.000088492 10 1 -0.000022988 -0.000000048 -0.000026213 11 16 0.002121209 -0.000000003 0.003217488 12 8 0.001555852 0.000000003 0.001753719 13 8 0.000468965 0.000000001 0.000738720 14 6 -0.001114892 -0.000119495 -0.001862055 15 1 -0.000092596 -0.000036264 -0.000135182 16 1 -0.000107963 -0.000018785 -0.000220955 17 6 -0.001114892 0.000119494 -0.001862056 18 1 -0.000107962 0.000018785 -0.000220954 19 1 -0.000092597 0.000036264 -0.000135183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217488 RMS 0.000773192 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 = 0.002746210 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39656 # 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 -0.729079 0.744148 -0.729580 2 6 0 -0.729080 -0.744149 -0.729580 3 6 0 -1.867600 -1.416086 -0.080261 4 6 0 -2.892831 -0.728924 0.458837 5 6 0 -2.892831 0.728925 0.458837 6 6 0 -1.867599 1.416086 -0.080262 7 1 0 -1.845207 -2.506183 -0.069724 8 1 0 -3.743401 -1.229397 0.920050 9 1 0 -3.743401 1.229398 0.920050 10 1 0 -1.845207 2.506183 -0.069725 11 16 0 1.916979 0.000000 0.533596 12 8 0 1.431011 0.000001 1.850659 13 8 0 3.123956 0.000001 -0.188803 14 6 0 0.255519 1.477720 -1.279244 15 1 0 1.085753 1.071586 -1.841305 16 1 0 0.270823 2.558638 -1.249220 17 6 0 0.255518 -1.477721 -1.279244 18 1 0 0.270823 -2.558639 -1.249219 19 1 0 1.085752 -1.071587 -1.841305 --------------------------------------------------------------------- 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 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 H 3.499401 2.187674 1.090378 2.129681 3.441339 8 H 3.962612 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184310 1.089339 10 H 2.187674 3.499401 3.922347 3.441339 2.129681 11 S 3.025061 3.025061 4.087194 4.865305 4.865305 12 O 3.446358 3.446358 4.076100 4.600447 4.600446 13 O 3.961323 3.961324 5.189674 6.095285 6.095285 14 C 1.345248 2.491639 3.784086 4.219279 3.673381 15 H 2.153315 2.797578 4.244063 4.935749 4.608383 16 H 2.135932 3.489733 4.662376 4.871780 4.034107 17 C 2.491639 1.345248 2.439055 3.673381 4.219279 18 H 3.489733 2.135932 2.691606 4.034107 4.871780 19 H 2.797578 2.153315 3.455755 4.608383 4.935749 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305503 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 S 4.087194 4.560592 5.805227 5.805227 4.560591 12 O 4.076099 4.549993 5.399259 5.399258 4.549992 13 O 5.189673 5.566662 7.064105 7.064104 5.566661 14 C 2.439055 4.663419 5.306293 4.570549 2.633196 15 H 3.455755 4.952722 6.019994 5.565133 3.713097 16 H 2.691606 5.614376 5.930341 4.752537 2.423127 17 C 3.784086 2.633196 4.570549 5.306293 4.663419 18 H 4.662376 2.423127 4.752537 5.930341 5.614376 19 H 4.244063 3.713097 5.565133 6.019994 4.952722 11 12 13 14 15 11 S 0.000000 12 O 1.403859 0.000000 13 O 1.406647 2.650560 0.000000 14 C 2.868885 3.655371 3.405973 0.000000 15 H 2.734848 3.859806 2.834314 1.081733 0.000000 16 H 3.526314 4.183529 3.976365 1.081443 1.796107 17 C 2.868885 3.655372 3.405974 2.955442 2.739374 18 H 3.526315 4.183530 3.976367 4.036500 3.767388 19 H 2.734848 3.859806 2.834315 2.739374 2.143173 16 17 18 19 16 H 0.000000 17 C 4.036500 0.000000 18 H 5.117278 1.081443 0.000000 19 H 3.767388 1.081733 1.796107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466925 0.6510438 0.6297457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187209804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854862255989E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 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 -0.000612293 0.000012611 -0.000889964 2 6 -0.000612294 -0.000012611 -0.000889967 3 6 -0.000263731 -0.000000318 -0.000266710 4 6 0.000141539 -0.000009504 0.000461951 5 6 0.000141537 0.000009504 0.000461948 6 6 -0.000263730 0.000000317 -0.000266707 7 1 -0.000024028 0.000000249 -0.000029682 8 1 0.000043381 0.000002219 0.000084562 9 1 0.000043381 -0.000002219 0.000084561 10 1 -0.000024029 -0.000000249 -0.000029682 11 16 0.001831403 -0.000000004 0.002882925 12 8 0.001535419 0.000000004 0.001643689 13 8 0.000434835 0.000000001 0.000724269 14 6 -0.001005809 -0.000108651 -0.001668341 15 1 -0.000085371 -0.000030980 -0.000125837 16 1 -0.000094515 -0.000015970 -0.000191420 17 6 -0.001005808 0.000108651 -0.001668340 18 1 -0.000094516 0.000015970 -0.000191421 19 1 -0.000085370 0.000030980 -0.000125835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882925 RMS 0.000704562 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 = 0.002712937 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734105 0.744172 -0.736908 2 6 0 -0.734105 -0.744173 -0.736908 3 6 0 -1.869742 -1.416166 -0.082557 4 6 0 -2.891680 -0.728954 0.462670 5 6 0 -2.891680 0.728954 0.462670 6 6 0 -1.869741 1.416166 -0.082557 7 1 0 -1.847627 -2.506264 -0.072825 8 1 0 -3.739674 -1.229360 0.928663 9 1 0 -3.739673 1.229361 0.928663 10 1 0 -1.847627 2.506264 -0.072826 11 16 0 1.922371 0.000000 0.542250 12 8 0 1.440624 0.000001 1.860734 13 8 0 3.126618 0.000001 -0.184311 14 6 0 0.247480 1.476889 -1.292670 15 1 0 1.077709 1.068407 -1.852951 16 1 0 0.261988 2.557824 -1.267152 17 6 0 0.247479 -1.476890 -1.292669 18 1 0 0.261988 -2.557825 -1.267151 19 1 0 1.077709 -1.068408 -1.852951 --------------------------------------------------------------------- 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 2.832331 2.437862 1.346808 7 H 3.499467 2.187670 1.090366 2.129702 3.441429 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187670 3.499467 3.922504 3.441429 2.129702 11 S 3.040872 3.040872 4.095855 4.869578 4.869578 12 O 3.468570 3.468570 4.091506 4.610294 4.610294 13 O 3.970433 3.970433 5.194178 6.096710 6.096709 14 C 1.345086 2.491083 3.783750 4.219157 3.673547 15 H 2.152522 2.795294 4.242035 4.934436 4.607969 16 H 2.136047 3.489490 4.662631 4.872455 4.035179 17 C 2.491083 1.345086 2.439402 3.673547 4.219157 18 H 3.489490 2.136047 2.692753 4.035179 4.872455 19 H 2.795294 2.152522 3.455820 4.607969 4.934436 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305544 2.458722 0.000000 10 H 1.090366 5.012527 4.305544 2.492649 0.000000 11 S 4.095854 4.568650 5.806840 5.806840 4.568649 12 O 4.091506 4.564275 5.405143 5.405142 4.564274 13 O 5.194178 5.571078 7.063710 7.063710 5.571076 14 C 2.439402 4.662939 5.306176 4.570884 2.633838 15 H 3.455820 4.950223 6.018662 5.565111 3.714010 16 H 2.692753 5.614435 5.931076 4.753915 2.424778 17 C 3.783750 2.633838 4.570884 5.306176 4.662939 18 H 4.662631 2.424778 4.753915 5.931076 5.614435 19 H 4.242035 3.714010 5.565111 6.018662 4.950223 11 12 13 14 15 11 S 0.000000 12 O 1.403737 0.000000 13 O 1.406450 2.650431 0.000000 14 C 2.890224 3.680862 3.420394 0.000000 15 H 2.755347 3.881321 2.850242 1.081690 0.000000 16 H 3.545881 4.208956 3.990126 1.081333 1.796364 17 C 2.890224 3.680863 3.420395 2.953780 2.735276 18 H 3.545881 4.208957 3.990128 4.034821 3.762728 19 H 2.755347 3.881322 2.850243 2.735276 2.136815 16 17 18 19 16 H 0.000000 17 C 4.034821 0.000000 18 H 5.115649 1.081333 0.000000 19 H 3.762728 1.081690 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347610 0.6479900 0.6285534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096209488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065644221E-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=6.28D-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= 55 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 -0.000581399 0.000010279 -0.000846388 2 6 -0.000581397 -0.000010279 -0.000846384 3 6 -0.000256975 0.000002555 -0.000271382 4 6 0.000147566 -0.000010382 0.000436097 5 6 0.000147569 0.000010381 0.000436103 6 6 -0.000256977 -0.000002555 -0.000271386 7 1 -0.000024517 0.000000520 -0.000031681 8 1 0.000043567 0.000002302 0.000079757 9 1 0.000043568 -0.000002302 0.000079759 10 1 -0.000024517 -0.000000520 -0.000031681 11 16 0.001593137 -0.000000004 0.002598584 12 8 0.001499716 0.000000004 0.001537560 13 8 0.000399944 0.000000001 0.000696732 14 6 -0.000912098 -0.000094119 -0.001499176 15 1 -0.000078753 -0.000025873 -0.000116937 16 1 -0.000083790 -0.000013220 -0.000166730 17 6 -0.000912099 0.000094118 -0.001499179 18 1 -0.000083788 0.000013220 -0.000166728 19 1 -0.000078755 0.000025873 -0.000116940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598584 RMS 0.000644400 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 = 0.002804537 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88512 # 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 -0.739266 0.744190 -0.744467 2 6 0 -0.739267 -0.744191 -0.744466 3 6 0 -1.871977 -1.416239 -0.085076 4 6 0 -2.890411 -0.728980 0.466592 5 6 0 -2.890411 0.728980 0.466592 6 6 0 -1.871977 1.416238 -0.085077 7 1 0 -1.850265 -2.506342 -0.076350 8 1 0 -3.735708 -1.229328 0.937512 9 1 0 -3.735707 1.229328 0.937512 10 1 0 -1.850264 2.506342 -0.076351 11 16 0 1.927503 0.000000 0.550753 12 8 0 1.450784 0.000001 1.870995 13 8 0 3.129264 0.000001 -0.179647 14 6 0 0.239526 1.476122 -1.305816 15 1 0 1.069605 1.065527 -1.864700 16 1 0 0.253409 2.557049 -1.284198 17 6 0 0.239526 -1.476123 -1.305816 18 1 0 0.253409 -2.557050 -1.284197 19 1 0 1.069605 -1.065529 -1.864700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 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 H 3.499522 2.187664 1.090355 2.129720 3.441511 8 H 3.962636 3.470313 2.134037 1.089330 2.184322 9 H 3.470313 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499522 3.922650 3.441511 2.129720 11 S 3.056644 3.056644 4.104395 4.873478 4.873478 12 O 3.491529 3.491530 4.107638 4.620577 4.620577 13 O 3.979745 3.979745 5.198759 6.097994 6.097993 14 C 1.344943 2.490570 3.783438 4.219053 3.673711 15 H 2.151790 2.793210 4.240181 4.933245 4.607593 16 H 2.136158 3.489254 4.662850 4.873074 4.036174 17 C 2.490570 1.344943 2.439720 3.673711 4.219053 18 H 3.489254 2.136158 2.693809 4.036174 4.873074 19 H 2.793210 2.151790 3.455860 4.607593 4.933245 6 7 8 9 10 6 C 0.000000 7 H 3.922650 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090355 5.012684 4.305583 2.492705 0.000000 11 S 4.104395 4.576738 5.807993 5.807993 4.576738 12 O 4.107637 4.579392 5.411315 5.411315 4.579391 13 O 5.198758 5.575673 7.063083 7.063082 5.575672 14 C 2.439720 4.662492 5.306078 4.571204 2.634418 15 H 3.455860 4.947938 6.017457 5.565093 3.714805 16 H 2.693809 5.614469 5.931753 4.755196 2.426295 17 C 3.783438 2.634418 4.571204 5.306078 4.662492 18 H 4.662850 2.426295 4.755196 5.931753 5.614469 19 H 4.240181 3.714805 5.565093 6.017457 4.947938 11 12 13 14 15 11 S 0.000000 12 O 1.403674 0.000000 13 O 1.406313 2.649987 0.000000 14 C 2.911194 3.706509 3.434789 0.000000 15 H 2.775924 3.903340 2.866521 1.081652 0.000000 16 H 3.564846 4.234081 4.003632 1.081232 1.796607 17 C 2.911195 3.706510 3.434791 2.952245 2.731551 18 H 3.564847 4.234082 4.003633 4.033253 3.758487 19 H 2.775924 3.903341 2.866522 2.731551 2.131056 16 17 18 19 16 H 0.000000 17 C 4.033253 0.000000 18 H 5.114098 1.081232 0.000000 19 H 3.758487 1.081652 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229407 0.6449508 0.6273508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008431379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914754067998E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 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 -0.000548785 0.000008541 -0.000799026 2 6 -0.000548787 -0.000008541 -0.000799032 3 6 -0.000248005 0.000005181 -0.000269144 4 6 0.000149200 -0.000011102 0.000406418 5 6 0.000149197 0.000011102 0.000406413 6 6 -0.000248001 -0.000005182 -0.000269138 7 1 -0.000024463 0.000000809 -0.000032356 8 1 0.000043031 0.000002357 0.000074325 9 1 0.000043030 -0.000002357 0.000074323 10 1 -0.000024463 -0.000000809 -0.000032357 11 16 0.001400080 -0.000000004 0.002358599 12 8 0.001452334 0.000000004 0.001436299 13 8 0.000364549 0.000000001 0.000659110 14 6 -0.000831504 -0.000079161 -0.001352300 15 1 -0.000072844 -0.000021293 -0.000108737 16 1 -0.000075111 -0.000010766 -0.000146182 17 6 -0.000831503 0.000079161 -0.001352297 18 1 -0.000075113 0.000010766 -0.000146185 19 1 -0.000072841 0.000021293 -0.000108734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358599 RMS 0.000591540 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 = 0.002996539 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12941 # 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 -0.744530 0.744204 -0.752193 2 6 0 -0.744530 -0.744204 -0.752193 3 6 0 -1.874287 -1.416303 -0.087770 4 6 0 -2.889052 -0.729003 0.470548 5 6 0 -2.889052 0.729003 0.470547 6 6 0 -1.874287 1.416303 -0.087770 7 1 0 -1.853075 -2.506415 -0.080197 8 1 0 -3.731562 -1.229299 0.946482 9 1 0 -3.731561 1.229300 0.946482 10 1 0 -1.853074 2.506415 -0.080198 11 16 0 1.932431 0.000000 0.559147 12 8 0 1.461415 0.000001 1.881414 13 8 0 3.131867 0.000001 -0.174895 14 6 0 0.231633 1.475432 -1.318714 15 1 0 1.061439 1.062947 -1.876545 16 1 0 0.245013 2.556334 -1.300477 17 6 0 0.231633 -1.475433 -1.318713 18 1 0 0.245012 -2.556336 -1.300476 19 1 0 1.061439 -1.062948 -1.876544 --------------------------------------------------------------------- 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 H 3.499568 2.187656 1.090345 2.129733 3.441584 8 H 3.962647 3.470328 2.134038 1.089326 2.184327 9 H 3.470328 3.962647 3.393871 2.184327 1.089326 10 H 2.187656 3.499568 3.922783 3.441584 2.129733 11 S 3.072389 3.072389 4.112848 4.877089 4.877089 12 O 3.515098 3.515098 4.124380 4.631258 4.631258 13 O 3.989180 3.989181 5.203372 6.099140 6.099140 14 C 1.344818 2.490106 3.783154 4.218965 3.673866 15 H 2.151113 2.791323 4.238500 4.932170 4.607248 16 H 2.136265 3.489035 4.663040 4.873637 4.037082 17 C 2.490106 1.344818 2.440004 3.673866 4.218965 18 H 3.489035 2.136265 2.694765 4.037082 4.873637 19 H 2.791323 2.151113 3.455873 4.607248 4.932170 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393870 2.492751 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012830 4.305618 2.492751 0.000000 11 S 4.112848 4.584860 5.808788 5.808788 4.584859 12 O 4.124379 4.595202 5.417774 5.417774 4.595201 13 O 5.203371 5.580389 7.062246 7.062245 5.580387 14 C 2.440004 4.662085 5.305996 4.571499 2.634930 15 H 3.455873 4.945867 6.016371 5.565070 3.715488 16 H 2.694765 5.614489 5.932368 4.756363 2.427662 17 C 3.783154 2.634930 4.571499 5.305996 4.662085 18 H 4.663040 2.427662 4.756363 5.932368 5.614489 19 H 4.238500 3.715488 5.565070 6.016371 4.945867 11 12 13 14 15 11 S 0.000000 12 O 1.403654 0.000000 13 O 1.406223 2.649305 0.000000 14 C 2.931890 3.732302 3.449141 0.000000 15 H 2.796620 3.925823 2.883078 1.081617 0.000000 16 H 3.583354 4.258979 4.016927 1.081139 1.796834 17 C 2.931890 3.732303 3.449142 2.950865 2.728209 18 H 3.583355 4.258981 4.016929 4.031831 3.754679 19 H 2.796620 3.925824 2.883079 2.728209 2.125895 16 17 18 19 16 H 0.000000 17 C 4.031831 0.000000 18 H 5.112670 1.081139 0.000000 19 H 3.754679 1.081617 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112373 0.6419260 0.6261352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925800484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941191266736E-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=2.53D-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= 55 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 -0.000515703 0.000007279 -0.000749759 2 6 -0.000515702 -0.000007280 -0.000749754 3 6 -0.000237182 0.000007368 -0.000261401 4 6 0.000146945 -0.000011595 0.000374251 5 6 0.000146948 0.000011594 0.000374257 6 6 -0.000237185 -0.000007367 -0.000261406 7 1 -0.000023927 0.000001074 -0.000031944 8 1 0.000041853 0.000002381 0.000068513 9 1 0.000041854 -0.000002381 0.000068516 10 1 -0.000023926 -0.000001074 -0.000031944 11 16 0.001245493 -0.000000004 0.002156683 12 8 0.001396786 0.000000004 0.001340723 13 8 0.000329131 0.000000002 0.000614398 14 6 -0.000762047 -0.000065493 -0.001225125 15 1 -0.000067650 -0.000017379 -0.000101319 16 1 -0.000067995 -0.000008696 -0.000129119 17 6 -0.000762048 0.000065492 -0.001225128 18 1 -0.000067992 0.000008697 -0.000129117 19 1 -0.000067652 0.000017379 -0.000101322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156683 RMS 0.000544946 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 = 0.003247747 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # 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 -0.749866 0.744214 -0.760029 2 6 0 -0.749866 -0.744215 -0.760029 3 6 0 -1.876650 -1.416358 -0.090589 4 6 0 -2.887635 -0.729023 0.474484 5 6 0 -2.887635 0.729023 0.474483 6 6 0 -1.876649 1.416358 -0.090589 7 1 0 -1.856011 -2.506482 -0.084261 8 1 0 -3.727296 -1.229274 0.955465 9 1 0 -3.727295 1.229274 0.955465 10 1 0 -1.856010 2.506481 -0.084262 11 16 0 1.937215 0.000000 0.567477 12 8 0 1.472446 0.000001 1.891968 13 8 0 3.134398 0.000001 -0.170130 14 6 0 0.223779 1.474821 -1.331398 15 1 0 1.053196 1.060647 -1.888492 16 1 0 0.236741 2.555690 -1.316108 17 6 0 0.223779 -1.474822 -1.331397 18 1 0 0.236740 -2.555691 -1.316107 19 1 0 1.053195 -1.060649 -1.888492 --------------------------------------------------------------------- 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 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 H 3.499606 2.187647 1.090337 2.129743 3.441647 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922899 3.441647 2.129743 11 S 3.088128 3.088128 4.121248 4.880502 4.880502 12 O 3.539154 3.539155 4.141624 4.642310 4.642310 13 O 3.998668 3.998669 5.207975 6.100155 6.100154 14 C 1.344706 2.489693 3.782900 4.218890 3.674006 15 H 2.150486 2.789622 4.236981 4.931198 4.606926 16 H 2.136366 3.488838 4.663205 4.874143 4.037902 17 C 2.489693 1.344706 2.440251 3.674006 4.218890 18 H 3.488838 2.136366 2.695624 4.037902 4.874143 19 H 2.789622 2.150486 3.455861 4.606926 4.931198 6 7 8 9 10 6 C 0.000000 7 H 3.922899 0.000000 8 H 3.393890 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 S 4.121248 4.593013 5.809331 5.809331 4.593013 12 O 4.141623 4.611568 5.424525 5.424524 4.611567 13 O 5.207974 5.585160 7.061227 7.061226 5.585158 14 C 2.440251 4.661722 5.305927 4.571764 2.635373 15 H 3.455861 4.944000 6.015391 5.565035 3.716068 16 H 2.695624 5.614502 5.932923 4.757415 2.428882 17 C 3.782900 2.635373 4.571764 5.305927 4.661721 18 H 4.663205 2.428882 4.757415 5.932923 5.614502 19 H 4.236981 3.716068 5.565035 6.015391 4.944000 11 12 13 14 15 11 S 0.000000 12 O 1.403668 0.000000 13 O 1.406169 2.648458 0.000000 14 C 2.952404 3.758237 3.463429 0.000000 15 H 2.817489 3.948749 2.899852 1.081585 0.000000 16 H 3.601535 4.283720 4.030041 1.081054 1.797046 17 C 2.952404 3.758238 3.463431 2.949644 2.725233 18 H 3.601536 4.283722 4.030043 4.030562 3.751283 19 H 2.817490 3.948749 2.899853 2.725233 2.121296 16 17 18 19 16 H 0.000000 17 C 4.030562 0.000000 18 H 5.111380 1.081054 0.000000 19 H 3.751283 1.081585 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996552 0.6389139 0.6249037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849651445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965607923047E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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= 55 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 -0.000483065 0.000006396 -0.000700180 2 6 -0.000483069 -0.000006396 -0.000700190 3 6 -0.000225027 0.000009046 -0.000249760 4 6 0.000141512 -0.000011830 0.000340974 5 6 0.000141507 0.000011830 0.000340963 6 6 -0.000225021 -0.000009046 -0.000249749 7 1 -0.000023003 0.000001285 -0.000030714 8 1 0.000040152 0.000002373 0.000062569 9 1 0.000040150 -0.000002373 0.000062564 10 1 -0.000023003 -0.000001285 -0.000030714 11 16 0.001122705 0.000000004 0.001986639 12 8 0.001336366 0.000000000 0.001251445 13 8 0.000294288 -0.000000003 0.000565457 14 6 -0.000702033 -0.000053792 -0.001115044 15 1 -0.000063140 -0.000014131 -0.000094690 16 1 -0.000062074 -0.000007013 -0.000114920 17 6 -0.000702032 0.000053792 -0.001115040 18 1 -0.000062077 0.000007013 -0.000114925 19 1 -0.000063135 0.000014131 -0.000094684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986639 RMS 0.000503750 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 = 0.003516556 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61801 # 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 -0.755254 0.744223 -0.767925 2 6 0 -0.755254 -0.744223 -0.767925 3 6 0 -1.879047 -1.416406 -0.093488 4 6 0 -2.886189 -0.729040 0.478352 5 6 0 -2.886189 0.729040 0.478352 6 6 0 -1.879047 1.416405 -0.093489 7 1 0 -1.859025 -2.506540 -0.088446 8 1 0 -3.722967 -1.229251 0.964366 9 1 0 -3.722966 1.229252 0.964365 10 1 0 -1.859024 2.506540 -0.088446 11 16 0 1.941908 0.000000 0.575784 12 8 0 1.483818 0.000001 1.902637 13 8 0 3.136834 0.000001 -0.165420 14 6 0 0.215942 1.474287 -1.343902 15 1 0 1.044858 1.058602 -1.900557 16 1 0 0.228546 2.555114 -1.331198 17 6 0 0.215942 -1.474288 -1.343901 18 1 0 0.228545 -2.555115 -1.331197 19 1 0 1.044858 -1.058604 -1.900556 --------------------------------------------------------------------- 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 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962670 3.470360 2.134039 1.089319 2.184333 9 H 3.470360 3.962670 3.393906 2.184333 1.089319 10 H 2.187639 3.499637 3.922999 3.441701 2.129749 11 S 3.103886 3.103886 4.129629 4.883802 4.883802 12 O 3.563596 3.563596 4.159278 4.653714 4.653714 13 O 4.008145 4.008145 5.212528 6.101045 6.101045 14 C 1.344606 2.489329 3.782673 4.218824 3.674129 15 H 2.149905 2.788089 4.235609 4.930315 4.606621 16 H 2.136461 3.488662 4.663351 4.874599 4.038637 17 C 2.489329 1.344606 2.440464 3.674129 4.218824 18 H 3.488662 2.136461 2.696391 4.038637 4.874599 19 H 2.788089 2.149905 3.455827 4.606621 4.930315 6 7 8 9 10 6 C 0.000000 7 H 3.922999 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134039 4.305674 2.458503 0.000000 10 H 1.090330 5.013079 4.305674 2.492821 0.000000 11 S 4.129628 4.601200 5.809721 5.809721 4.601199 12 O 4.159277 4.628365 5.431576 5.431576 4.628363 13 O 5.212527 5.589926 7.060052 7.060052 5.589925 14 C 2.440464 4.661399 5.305866 4.571995 2.635754 15 H 3.455827 4.942320 6.014500 5.564985 3.716558 16 H 2.696391 5.614510 5.933421 4.758358 2.429967 17 C 3.782673 2.635754 4.571995 5.305866 4.661399 18 H 4.663351 2.429967 4.758357 5.933421 5.614510 19 H 4.235609 3.716558 5.564985 6.014500 4.942320 11 12 13 14 15 11 S 0.000000 12 O 1.403704 0.000000 13 O 1.406140 2.647512 0.000000 14 C 2.972823 3.784315 3.477635 0.000000 15 H 2.838592 3.972104 2.916796 1.081555 0.000000 16 H 3.619503 4.308364 4.042991 1.080976 1.797243 17 C 2.972823 3.784316 3.477636 2.948574 2.722590 18 H 3.619503 4.308365 4.042994 4.029441 3.748265 19 H 2.838592 3.972104 2.916797 2.722590 2.117206 16 17 18 19 16 H 0.000000 17 C 4.029441 0.000000 18 H 5.110229 1.080976 0.000000 19 H 3.748265 1.081555 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881985 0.6359114 0.6236537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780777930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988209159169E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000451593 0.000005788 -0.000651691 2 6 -0.000451585 -0.000005788 -0.000651674 3 6 -0.000212022 0.000010224 -0.000235636 4 6 0.000133624 -0.000011786 0.000307739 5 6 0.000133634 0.000011785 0.000307757 6 6 -0.000212030 -0.000010224 -0.000235652 7 1 -0.000021812 0.000001427 -0.000028946 8 1 0.000038059 0.000002335 0.000056694 9 1 0.000038062 -0.000002335 0.000056700 10 1 -0.000021811 -0.000001427 -0.000028945 11 16 0.001025440 -0.000000016 0.001842717 12 8 0.001274013 0.000000008 0.001168893 13 8 0.000260679 0.000000010 0.000514874 14 6 -0.000649985 -0.000044143 -0.001019556 15 1 -0.000059233 -0.000011477 -0.000088776 16 1 -0.000057107 -0.000005670 -0.000103077 17 6 -0.000649990 0.000044141 -0.001019565 18 1 -0.000057102 0.000005670 -0.000103069 19 1 -0.000059240 0.000011477 -0.000088786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842717 RMS 0.000467247 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 = 0.003770439 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86231 # 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 -0.760674 0.744229 -0.775840 2 6 0 -0.760674 -0.744229 -0.775840 3 6 0 -1.881464 -1.416445 -0.096431 4 6 0 -2.884744 -0.729055 0.482113 5 6 0 -2.884744 0.729056 0.482113 6 6 0 -1.881464 1.416445 -0.096431 7 1 0 -1.862078 -2.506589 -0.092667 8 1 0 -3.718629 -1.229231 0.973101 9 1 0 -3.718628 1.229232 0.973101 10 1 0 -1.862078 2.506589 -0.092668 11 16 0 1.946560 0.000000 0.584105 12 8 0 1.495481 0.000001 1.913408 13 8 0 3.139153 0.000001 -0.160823 14 6 0 0.208105 1.473821 -1.356257 15 1 0 1.036409 1.056784 -1.912756 16 1 0 0.220392 2.554603 -1.345839 17 6 0 0.208105 -1.473822 -1.356256 18 1 0 0.220391 -2.554605 -1.345838 19 1 0 1.036408 -1.056785 -1.912756 --------------------------------------------------------------------- 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 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499662 2.187631 1.090323 2.129752 3.441746 8 H 3.962680 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499662 3.923084 3.441746 2.129752 11 S 3.119687 3.119687 4.138021 4.887067 4.887067 12 O 3.588338 3.588338 4.177264 4.665458 4.665458 13 O 4.017558 4.017559 5.216998 6.101822 6.101821 14 C 1.344515 2.489008 3.782472 4.218766 3.674234 15 H 2.149366 2.786706 4.234369 4.929509 4.606326 16 H 2.136550 3.488508 4.663480 4.875007 4.039294 17 C 2.489008 1.344515 2.440646 3.674234 4.218766 18 H 3.488508 2.136550 2.697076 4.039294 4.875007 19 H 2.786706 2.149366 3.455774 4.606326 4.929509 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013179 4.305694 2.492847 0.000000 11 S 4.138021 4.609418 5.810051 5.810051 4.609418 12 O 4.177263 4.645486 5.438945 5.438945 4.645485 13 O 5.216997 5.594636 7.058751 7.058750 5.594635 14 C 2.440646 4.661114 5.305811 4.572195 2.636081 15 H 3.455774 4.940807 6.013686 5.564915 3.716972 16 H 2.697076 5.614516 5.933866 4.759198 2.430930 17 C 3.782472 2.636081 4.572195 5.305811 4.661114 18 H 4.663480 2.430930 4.759198 5.933866 5.614516 19 H 4.234369 3.716972 5.564915 6.013686 4.940807 11 12 13 14 15 11 S 0.000000 12 O 1.403753 0.000000 13 O 1.406127 2.646525 0.000000 14 C 2.993222 3.810537 3.491740 0.000000 15 H 2.859979 3.995882 2.933870 1.081526 0.000000 16 H 3.637353 4.332960 4.055789 1.080903 1.797427 17 C 2.993222 3.810538 3.491742 2.947643 2.720247 18 H 3.637354 4.332961 4.055791 4.028457 3.745585 19 H 2.859979 3.995882 2.933872 2.720247 2.113569 16 17 18 19 16 H 0.000000 17 C 4.028457 0.000000 18 H 5.109208 1.080903 0.000000 19 H 3.745585 1.081526 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768712 0.6329156 0.6223824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719618128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918051597E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 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 -0.000421751 0.000005405 -0.000605326 2 6 -0.000421756 -0.000005405 -0.000605339 3 6 -0.000198779 0.000010957 -0.000220377 4 6 0.000124097 -0.000011515 0.000275612 5 6 0.000124091 0.000011516 0.000275599 6 6 -0.000198776 -0.000010958 -0.000220367 7 1 -0.000020446 0.000001502 -0.000026869 8 1 0.000035717 0.000002272 0.000051072 9 1 0.000035716 -0.000002272 0.000051068 10 1 -0.000020447 -0.000001502 -0.000026870 11 16 0.000948159 -0.000000007 0.001719920 12 8 0.001212243 0.000000006 0.001093181 13 8 0.000228827 0.000000002 0.000464912 14 6 -0.000604698 -0.000036353 -0.000936487 15 1 -0.000055872 -0.000009325 -0.000083516 16 1 -0.000052879 -0.000004609 -0.000093107 17 6 -0.000604697 0.000036354 -0.000936482 18 1 -0.000052884 0.000004608 -0.000093114 19 1 -0.000055867 0.000009324 -0.000083509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719920 RMS 0.000434875 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 = 0.003991897 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10661 # 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 -0.766112 0.744233 -0.783741 2 6 0 -0.766112 -0.744234 -0.783740 3 6 0 -1.883888 -1.416477 -0.099385 4 6 0 -2.883324 -0.729069 0.485734 5 6 0 -2.883324 0.729069 0.485734 6 6 0 -1.883888 1.416477 -0.099386 7 1 0 -1.865136 -2.506630 -0.096860 8 1 0 -3.714327 -1.229213 0.981607 9 1 0 -3.714326 1.229214 0.981607 10 1 0 -1.865135 2.506630 -0.096861 11 16 0 1.951210 0.000000 0.592466 12 8 0 1.507396 0.000001 1.924270 13 8 0 3.141341 0.000001 -0.156381 14 6 0 0.200253 1.473417 -1.368487 15 1 0 1.027832 1.055165 -1.925102 16 1 0 0.212252 2.554152 -1.360105 17 6 0 0.200253 -1.473418 -1.368487 18 1 0 0.212251 -2.554154 -1.360105 19 1 0 1.027832 -1.055167 -1.925102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 H 3.499682 2.187624 1.090317 2.129753 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393925 2.184336 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 S 3.135549 3.135549 4.146450 4.890364 4.890364 12 O 3.613314 3.613315 4.195522 4.677538 4.677537 13 O 4.026865 4.026866 5.221359 6.102495 6.102494 14 C 1.344433 2.488727 3.782295 4.218712 3.674322 15 H 2.148865 2.785458 4.233246 4.928769 4.606041 16 H 2.136633 3.488372 4.663595 4.875373 4.039881 17 C 2.488727 1.344433 2.440800 3.674322 4.218712 18 H 3.488372 2.136633 2.697688 4.039881 4.875373 19 H 2.785458 2.148865 3.455705 4.606041 4.928769 6 7 8 9 10 6 C 0.000000 7 H 3.923153 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 S 4.146450 4.617669 5.810396 5.810396 4.617668 12 O 4.195521 4.662847 5.446648 5.446647 4.662846 13 O 5.221358 5.599245 7.057348 7.057347 5.599244 14 C 2.440800 4.660863 5.305760 4.572364 2.636360 15 H 3.455705 4.939445 6.012937 5.564828 3.717321 16 H 2.697688 5.614521 5.934264 4.759947 2.431785 17 C 3.782295 2.636360 4.572364 5.305760 4.660863 18 H 4.663595 2.431785 4.759947 5.934264 5.614521 19 H 4.233246 3.717321 5.564828 6.012937 4.939445 11 12 13 14 15 11 S 0.000000 12 O 1.403807 0.000000 13 O 1.406123 2.645540 0.000000 14 C 3.013659 3.836903 3.505731 0.000000 15 H 2.881692 4.020077 2.951045 1.081499 0.000000 16 H 3.655161 4.357546 4.068440 1.080835 1.797597 17 C 3.013660 3.836904 3.505732 2.946834 2.718168 18 H 3.655162 4.357548 4.068442 4.027597 3.743204 19 H 2.881692 4.020078 2.951046 2.718168 2.110332 16 17 18 19 16 H 0.000000 17 C 4.027597 0.000000 18 H 5.108306 1.080835 0.000000 19 H 3.743204 1.081499 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656781 0.6299235 0.6210870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666507559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869193483E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000393916 0.000005191 -0.000561866 2 6 -0.000393909 -0.000005193 -0.000561849 3 6 -0.000185793 0.000011328 -0.000205049 4 6 0.000113645 -0.000011068 0.000245353 5 6 0.000113653 0.000011068 0.000245369 6 6 -0.000185800 -0.000011328 -0.000205065 7 1 -0.000019013 0.000001517 -0.000024684 8 1 0.000033238 0.000002188 0.000045798 9 1 0.000033240 -0.000002188 0.000045803 10 1 -0.000019013 -0.000001517 -0.000024684 11 16 0.000886077 -0.000000004 0.001614000 12 8 0.001153016 0.000000002 0.001024316 13 8 0.000199249 0.000000003 0.000417353 14 6 -0.000565132 -0.000030146 -0.000863948 15 1 -0.000052945 -0.000007582 -0.000078774 16 1 -0.000049259 -0.000003771 -0.000084670 17 6 -0.000565136 0.000030144 -0.000863956 18 1 -0.000049253 0.000003771 -0.000084663 19 1 -0.000052952 0.000007583 -0.000078785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614000 RMS 0.000406168 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 = 0.004165381 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35092 # 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 -0.771557 0.744236 -0.791601 2 6 0 -0.771557 -0.744236 -0.791600 3 6 0 -1.886311 -1.416503 -0.102330 4 6 0 -2.881951 -0.729081 0.489192 5 6 0 -2.881951 0.729081 0.489192 6 6 0 -1.886311 1.416503 -0.102331 7 1 0 -1.868172 -2.506664 -0.100977 8 1 0 -3.710099 -1.229197 0.989836 9 1 0 -3.710099 1.229197 0.989836 10 1 0 -1.868172 2.506663 -0.100978 11 16 0 1.955888 0.000000 0.600886 12 8 0 1.519538 0.000001 1.935212 13 8 0 3.143386 0.000001 -0.152125 14 6 0 0.192378 1.473067 -1.380610 15 1 0 1.019118 1.053724 -1.937601 16 1 0 0.204107 2.553755 -1.374054 17 6 0 0.192378 -1.473068 -1.380610 18 1 0 0.204106 -2.553756 -1.374053 19 1 0 1.019117 -1.053726 -1.937601 --------------------------------------------------------------------- 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 H 3.499696 2.187619 1.090312 2.129753 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129753 11 S 3.151485 3.151485 4.154935 4.893743 4.893743 12 O 3.638476 3.638476 4.214008 4.689951 4.689950 13 O 4.036037 4.036037 5.225592 6.103076 6.103075 14 C 1.344358 2.488481 3.782137 4.218663 3.674394 15 H 2.148398 2.784330 4.232228 4.928088 4.605763 16 H 2.136710 3.488254 4.663698 4.875700 4.040405 17 C 2.488481 1.344358 2.440931 3.674394 4.218663 18 H 3.488254 2.136710 2.698234 4.040405 4.875700 19 H 2.784330 2.148398 3.455624 4.605763 4.928088 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492888 0.000000 11 S 4.154935 4.625949 5.810818 5.810818 4.625949 12 O 4.214008 4.680386 5.454701 5.454700 4.680385 13 O 5.225591 5.603722 7.055867 7.055866 5.603721 14 C 2.440931 4.660642 5.305711 4.572506 2.636597 15 H 3.455624 4.938217 6.012246 5.564725 3.717615 16 H 2.698234 5.614526 5.934619 4.760612 2.432546 17 C 3.782137 2.636597 4.572506 5.305711 4.660642 18 H 4.663698 2.432546 4.760613 5.934619 5.614526 19 H 4.232228 3.717615 5.564725 6.012246 4.938217 11 12 13 14 15 11 S 0.000000 12 O 1.403861 0.000000 13 O 1.406121 2.644590 0.000000 14 C 3.034175 3.863412 3.519595 0.000000 15 H 2.903754 4.044679 2.968295 1.081474 0.000000 16 H 3.672981 4.382152 4.080947 1.080771 1.797754 17 C 3.034176 3.863413 3.519596 2.946135 2.716324 18 H 3.672981 4.382153 4.080949 4.026845 3.741088 19 H 2.903755 4.044680 2.968296 2.716324 2.107450 16 17 18 19 16 H 0.000000 17 C 4.026845 0.000000 18 H 5.107511 1.080771 0.000000 19 H 3.741088 1.081474 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546254 0.6269331 0.6197652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621853758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689987983E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-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= 55 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 -0.000368338 0.000005077 -0.000521846 2 6 -0.000368345 -0.000005076 -0.000521862 3 6 -0.000173397 0.000011412 -0.000190297 4 6 0.000102849 -0.000010479 0.000217450 5 6 0.000102839 0.000010480 0.000217431 6 6 -0.000173392 -0.000011413 -0.000190285 7 1 -0.000017593 0.000001488 -0.000022538 8 1 0.000030757 0.000002091 0.000040994 9 1 0.000030754 -0.000002091 0.000040988 10 1 -0.000017594 -0.000001488 -0.000022538 11 16 0.000835448 -0.000000005 0.001521687 12 8 0.001097679 0.000000004 0.000962030 13 8 0.000172221 0.000000001 0.000373444 14 6 -0.000530408 -0.000025217 -0.000800354 15 1 -0.000050419 -0.000006170 -0.000074519 16 1 -0.000046119 -0.000003107 -0.000077460 17 6 -0.000530405 0.000025219 -0.000800348 18 1 -0.000046126 0.000003106 -0.000077468 19 1 -0.000050412 0.000006169 -0.000074510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521687 RMS 0.000380727 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 = 0.004295119 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59522 # 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 -0.777002 0.744237 -0.799403 2 6 0 -0.777002 -0.744237 -0.799402 3 6 0 -1.888726 -1.416524 -0.105251 4 6 0 -2.880641 -0.729092 0.492470 5 6 0 -2.880641 0.729092 0.492470 6 6 0 -1.888726 1.416524 -0.105251 7 1 0 -1.871171 -2.506689 -0.104985 8 1 0 -3.705974 -1.229182 0.997757 9 1 0 -3.705974 1.229182 0.997757 10 1 0 -1.871170 2.506689 -0.104986 11 16 0 1.960613 0.000000 0.609376 12 8 0 1.531886 0.000001 1.946225 13 8 0 3.145284 0.000001 -0.148071 14 6 0 0.184473 1.472765 -1.392636 15 1 0 1.010261 1.052440 -1.950252 16 1 0 0.195946 2.553405 -1.387724 17 6 0 0.184473 -1.472766 -1.392636 18 1 0 0.195945 -2.553407 -1.387723 19 1 0 1.010261 -1.052442 -1.950252 --------------------------------------------------------------------- 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 H 3.499706 2.187614 1.090307 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470423 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 S 3.167504 3.167504 4.163489 4.897243 4.897242 12 O 3.663785 3.663785 4.232692 4.702699 4.702699 13 O 4.045052 4.045052 5.229688 6.103577 6.103576 14 C 1.344289 2.488265 3.781998 4.218617 3.674452 15 H 2.147965 2.783310 4.231305 4.927461 4.605493 16 H 2.136783 3.488151 4.663790 4.875993 4.040871 17 C 2.488265 1.344289 2.441040 3.674452 4.218617 18 H 3.488151 2.136783 2.698721 4.040871 4.875993 19 H 2.783310 2.147965 3.455533 4.605493 4.927461 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 S 4.163489 4.634260 5.811363 5.811362 4.634260 12 O 4.232691 4.698058 5.463118 5.463118 4.698057 13 O 5.229687 5.608045 7.054329 7.054328 5.608044 14 C 2.441040 4.660448 5.305665 4.572624 2.636799 15 H 3.455533 4.937111 6.011608 5.564608 3.717861 16 H 2.698721 5.614530 5.934936 4.761204 2.433222 17 C 3.781998 2.636799 4.572624 5.305665 4.660448 18 H 4.663790 2.433222 4.761204 5.934936 5.614530 19 H 4.231305 3.717861 5.564608 6.011608 4.937111 11 12 13 14 15 11 S 0.000000 12 O 1.403913 0.000000 13 O 1.406120 2.643696 0.000000 14 C 3.054794 3.890057 3.533324 0.000000 15 H 2.926175 4.069675 2.985600 1.081450 0.000000 16 H 3.690845 4.406793 4.093313 1.080712 1.797900 17 C 3.054794 3.890059 3.533325 2.945532 2.714688 18 H 3.690846 4.406795 4.093315 4.026191 3.739208 19 H 2.926175 4.069676 2.985601 2.714688 2.104882 16 17 18 19 16 H 0.000000 17 C 4.026191 0.000000 18 H 5.106812 1.080712 0.000000 19 H 3.739208 1.081450 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437202 0.6239427 0.6184150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586223280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394812935E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-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= 55 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 -0.000345097 0.000005050 -0.000485500 2 6 -0.000345091 -0.000005052 -0.000485485 3 6 -0.000161953 0.000011295 -0.000176702 4 6 0.000092234 -0.000009827 0.000192219 5 6 0.000092242 0.000009826 0.000192235 6 6 -0.000161962 -0.000011294 -0.000176721 7 1 -0.000016241 0.000001432 -0.000020517 8 1 0.000028339 0.000001985 0.000036655 9 1 0.000028342 -0.000001985 0.000036661 10 1 -0.000016241 -0.000001432 -0.000020516 11 16 0.000793251 0.000000010 0.001440338 12 8 0.001047083 -0.000000005 0.000905989 13 8 0.000147933 -0.000000003 0.000333982 14 6 -0.000499844 -0.000021332 -0.000744430 15 1 -0.000048189 -0.000005025 -0.000070618 16 1 -0.000043384 -0.000002580 -0.000071266 17 6 -0.000499849 0.000021330 -0.000744439 18 1 -0.000043377 0.000002581 -0.000071258 19 1 -0.000048196 0.000005026 -0.000070628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440338 RMS 0.000358202 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 = 0.004380679 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83952 # 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 -0.782441 0.744237 -0.807135 2 6 0 -0.782441 -0.744237 -0.807134 3 6 0 -1.891133 -1.416539 -0.108138 4 6 0 -2.879406 -0.729101 0.495561 5 6 0 -2.879406 0.729102 0.495561 6 6 0 -1.891132 1.416539 -0.108139 7 1 0 -1.874120 -2.506708 -0.108869 8 1 0 -3.701972 -1.229168 1.005354 9 1 0 -3.701971 1.229169 1.005354 10 1 0 -1.874120 2.506708 -0.108870 11 16 0 1.965397 0.000000 0.617940 12 8 0 1.544430 0.000001 1.957301 13 8 0 3.147035 0.000001 -0.144225 14 6 0 0.176537 1.472505 -1.404570 15 1 0 1.001264 1.051296 -1.963046 16 1 0 0.187763 2.553098 -1.401146 17 6 0 0.176537 -1.472507 -1.404570 18 1 0 0.187763 -2.553099 -1.401145 19 1 0 1.001263 -1.051298 -1.963046 --------------------------------------------------------------------- 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 2.833079 2.438219 1.346740 7 H 3.499712 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962714 3.393932 2.184336 1.089297 10 H 2.187611 3.499712 3.923284 3.441860 2.129747 11 S 3.183605 3.183605 4.172121 4.900887 4.900886 12 O 3.689217 3.689217 4.251555 4.715783 4.715782 13 O 4.053901 4.053902 5.233643 6.104008 6.104008 14 C 1.344226 2.488075 3.781875 4.218574 3.674499 15 H 2.147561 2.782387 4.230467 4.926882 4.605232 16 H 2.136850 3.488061 4.663872 4.876255 4.041286 17 C 2.488075 1.344226 2.441132 3.674499 4.218574 18 H 3.488061 2.136850 2.699155 4.041286 4.876255 19 H 2.782387 2.147561 3.455436 4.605232 4.926882 6 7 8 9 10 6 C 0.000000 7 H 3.923284 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134036 4.305729 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 S 4.172121 4.642600 5.812058 5.812058 4.642600 12 O 4.251554 4.715839 5.471910 5.471909 4.715838 13 O 5.233642 5.612205 7.052750 7.052749 5.612203 14 C 2.441132 4.660277 5.305620 4.572721 2.636970 15 H 3.455436 4.936112 6.011018 5.564482 3.718067 16 H 2.699155 5.614533 5.935218 4.761729 2.433822 17 C 3.781875 2.636970 4.572721 5.305620 4.660277 18 H 4.663872 2.433822 4.761729 5.935218 5.614533 19 H 4.230467 3.718068 5.564482 6.011018 4.936112 11 12 13 14 15 11 S 0.000000 12 O 1.403959 0.000000 13 O 1.406116 2.642869 0.000000 14 C 3.075523 3.916833 3.546913 0.000000 15 H 2.948943 4.095043 3.002943 1.081428 0.000000 16 H 3.708774 4.431480 4.105538 1.080657 1.798034 17 C 3.075523 3.916834 3.546915 2.945012 2.713236 18 H 3.708774 4.431481 4.105540 4.025622 3.737537 19 H 2.948944 4.095044 3.002944 2.713236 2.102594 16 17 18 19 16 H 0.000000 17 C 4.025622 0.000000 18 H 5.106198 1.080657 0.000000 19 H 3.737537 1.081428 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329703 0.6209514 0.6170348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560386331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996780862E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000324217 0.000005057 -0.000452861 2 6 -0.000324230 -0.000005055 -0.000452886 3 6 -0.000151580 0.000011034 -0.000164457 4 6 0.000082151 -0.000009142 0.000169756 5 6 0.000082138 0.000009143 0.000169730 6 6 -0.000151567 -0.000011036 -0.000164429 7 1 -0.000015002 0.000001358 -0.000018696 8 1 0.000026069 0.000001879 0.000032828 9 1 0.000026065 -0.000001879 0.000032818 10 1 -0.000015002 -0.000001358 -0.000018696 11 16 0.000757365 -0.000000025 0.001368140 12 8 0.001001516 0.000000020 0.000855650 13 8 0.000126366 0.000000006 0.000299248 14 6 -0.000472825 -0.000018265 -0.000695123 15 1 -0.000046246 -0.000004094 -0.000067072 16 1 -0.000040969 -0.000002157 -0.000065886 17 6 -0.000472818 0.000018267 -0.000695110 18 1 -0.000040979 0.000002157 -0.000065899 19 1 -0.000046234 0.000004093 -0.000067056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368140 RMS 0.000338271 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 = 0.004437560 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08383 # 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 -0.787873 0.744235 -0.814791 2 6 0 -0.787873 -0.744236 -0.814791 3 6 0 -1.893530 -1.416550 -0.110991 4 6 0 -2.878254 -0.729110 0.498465 5 6 0 -2.878253 0.729110 0.498464 6 6 0 -1.893529 1.416550 -0.110992 7 1 0 -1.877019 -2.506721 -0.112624 8 1 0 -3.698103 -1.229155 1.012623 9 1 0 -3.698103 1.229156 1.012623 10 1 0 -1.877018 2.506721 -0.112625 11 16 0 1.970247 -0.000001 0.626574 12 8 0 1.557164 0.000002 1.968432 13 8 0 3.148642 0.000001 -0.140583 14 6 0 0.168571 1.472282 -1.416415 15 1 0 0.992131 1.050276 -1.975970 16 1 0 0.179559 2.552829 -1.414337 17 6 0 0.168571 -1.472283 -1.416415 18 1 0 0.179558 -2.552830 -1.414337 19 1 0 0.992131 -1.050278 -1.975970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499713 2.187609 1.090297 2.129743 3.441875 8 H 3.962720 3.470450 2.134036 1.089292 2.184334 9 H 3.470450 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499713 3.923307 3.441875 2.129743 11 S 3.199788 3.199788 4.180835 4.904688 4.904688 12 O 3.714755 3.714756 4.270586 4.729200 4.729199 13 O 4.062584 4.062585 5.237460 6.104380 6.104379 14 C 1.344169 2.487909 3.781765 4.218534 3.674535 15 H 2.147187 2.781551 4.229707 4.926349 4.604981 16 H 2.136912 3.487982 4.663945 4.876489 4.041655 17 C 2.487909 1.344169 2.441208 3.674535 4.218534 18 H 3.487982 2.136912 2.699543 4.041655 4.876489 19 H 2.781551 2.147187 3.455335 4.604981 4.926349 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134036 4.305729 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 S 4.180835 4.650969 5.812920 5.812920 4.650969 12 O 4.270585 4.733716 5.481079 5.481078 4.733713 13 O 5.237459 5.616200 7.051144 7.051143 5.616198 14 C 2.441208 4.660126 5.305578 4.572801 2.637114 15 H 3.455335 4.935211 6.010474 5.564349 3.718239 16 H 2.699543 5.614536 5.935470 4.762196 2.434356 17 C 3.781765 2.637114 4.572801 5.305578 4.660126 18 H 4.663945 2.434356 4.762196 5.935470 5.614536 19 H 4.229707 3.718239 5.564349 6.010474 4.935211 11 12 13 14 15 11 S 0.000000 12 O 1.404001 0.000000 13 O 1.406110 2.642110 0.000000 14 C 3.096362 3.943728 3.560362 0.000000 15 H 2.972042 4.120758 3.020309 1.081407 0.000000 16 H 3.726771 4.456215 4.117625 1.080604 1.798157 17 C 3.096362 3.943729 3.560364 2.944565 2.711948 18 H 3.726771 4.456217 4.117627 4.025127 3.736051 19 H 2.972041 4.120758 3.020310 2.711948 2.100554 16 17 18 19 16 H 0.000000 17 C 4.025127 0.000000 18 H 5.105659 1.080604 0.000000 19 H 3.736051 1.081407 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223834 0.6179590 0.6156233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545258476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507720360E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000305641 0.000005095 -0.000423851 2 6 -0.000305634 -0.000005097 -0.000423835 3 6 -0.000142322 0.000010703 -0.000153619 4 6 0.000072807 -0.000008472 0.000149954 5 6 0.000072815 0.000008471 0.000149972 6 6 -0.000142322 -0.000010701 -0.000153630 7 1 -0.000013895 0.000001279 -0.000017091 8 1 0.000023971 0.000001771 0.000029455 9 1 0.000023973 -0.000001771 0.000029461 10 1 -0.000013894 -0.000001279 -0.000017091 11 16 0.000726207 -0.000000006 0.001303635 12 8 0.000960913 0.000000005 0.000810488 13 8 0.000107416 0.000000004 0.000269195 14 6 -0.000448840 -0.000015854 -0.000651513 15 1 -0.000044509 -0.000003336 -0.000063781 16 1 -0.000038845 -0.000001817 -0.000061222 17 6 -0.000448846 0.000015851 -0.000651523 18 1 -0.000038838 0.000001818 -0.000061214 19 1 -0.000044516 0.000003337 -0.000063792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303635 RMS 0.000320630 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 = 0.004476406 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32813 # 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 -0.793297 0.744232 -0.822369 2 6 0 -0.793297 -0.744233 -0.822369 3 6 0 -1.895920 -1.416558 -0.113810 4 6 0 -2.877186 -0.729117 0.501184 5 6 0 -2.877186 0.729117 0.501184 6 6 0 -1.895919 1.416557 -0.113811 7 1 0 -1.879867 -2.506730 -0.116255 8 1 0 -3.694373 -1.229143 1.019572 9 1 0 -3.694372 1.229144 1.019571 10 1 0 -1.879866 2.506729 -0.116256 11 16 0 1.975161 0.000000 0.635275 12 8 0 1.570082 0.000001 1.979608 13 8 0 3.150111 0.000001 -0.137132 14 6 0 0.160577 1.472090 -1.428170 15 1 0 0.982871 1.049367 -1.989005 16 1 0 0.171335 2.552592 -1.427314 17 6 0 0.160577 -1.472091 -1.428170 18 1 0 0.171334 -2.552593 -1.427314 19 1 0 0.982871 -1.049368 -1.989005 --------------------------------------------------------------------- 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 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184332 1.089287 10 H 2.187607 3.499712 3.923321 3.441886 2.129738 11 S 3.216048 3.216048 4.189633 4.908651 4.908651 12 O 3.740390 3.740391 4.289779 4.742946 4.742946 13 O 4.071105 4.071106 5.241145 6.104700 6.104700 14 C 1.344116 2.487762 3.781667 4.218498 3.674564 15 H 2.146840 2.780794 4.229016 4.925859 4.604741 16 H 2.136969 3.487912 4.664009 4.876699 4.041985 17 C 2.487762 1.344116 2.441271 3.674564 4.218498 18 H 3.487912 2.136969 2.699890 4.041985 4.876699 19 H 2.780794 2.146840 3.455231 4.604741 4.925859 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 S 4.189633 4.659369 5.813956 5.813956 4.659369 12 O 4.289778 4.751682 5.490624 5.490623 4.751681 13 O 5.241144 5.620036 7.049519 7.049518 5.620034 14 C 2.441271 4.659993 5.305539 4.572866 2.637235 15 H 3.455231 4.934398 6.009971 5.564213 3.718381 16 H 2.699890 5.614538 5.935694 4.762610 2.434831 17 C 3.781667 2.637235 4.572866 5.305539 4.659993 18 H 4.664009 2.434831 4.762610 5.935694 5.614538 19 H 4.229016 3.718382 5.564213 6.009971 4.934398 11 12 13 14 15 11 S 0.000000 12 O 1.404037 0.000000 13 O 1.406101 2.641416 0.000000 14 C 3.117301 3.970730 3.573672 0.000000 15 H 2.995439 4.146791 3.037685 1.081387 0.000000 16 H 3.744835 4.480997 4.129576 1.080556 1.798270 17 C 3.117301 3.970732 3.573674 2.944181 2.710803 18 H 3.744835 4.480999 4.129578 4.024698 3.734729 19 H 2.995439 4.146792 3.037686 2.710803 2.098735 16 17 18 19 16 H 0.000000 17 C 4.024698 0.000000 18 H 5.105185 1.080556 0.000000 19 H 3.734729 1.081387 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119665 0.6149657 0.6141798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541863930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938160031E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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= 54 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 -0.000289130 0.000005133 -0.000398104 2 6 -0.000289142 -0.000005132 -0.000398127 3 6 -0.000134249 0.000010324 -0.000144260 4 6 0.000064398 -0.000007864 0.000132728 5 6 0.000064392 0.000007865 0.000132715 6 6 -0.000134241 -0.000010325 -0.000144242 7 1 -0.000012917 0.000001201 -0.000015696 8 1 0.000022083 0.000001673 0.000026529 9 1 0.000022080 -0.000001673 0.000026523 10 1 -0.000012917 -0.000001202 -0.000015695 11 16 0.000698643 -0.000000022 0.001245706 12 8 0.000924951 0.000000018 0.000769929 13 8 0.000090884 0.000000005 0.000243539 14 6 -0.000427522 -0.000013962 -0.000612913 15 1 -0.000042967 -0.000002720 -0.000060755 16 1 -0.000036932 -0.000001544 -0.000057110 17 6 -0.000427517 0.000013962 -0.000612904 18 1 -0.000036939 0.000001543 -0.000057118 19 1 -0.000042959 0.000002719 -0.000060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245706 RMS 0.000304998 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 = 0.004509139 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57243 # 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 -0.798715 0.744228 -0.829871 2 6 0 -0.798715 -0.744229 -0.829871 3 6 0 -1.898305 -1.416561 -0.116599 4 6 0 -2.876203 -0.729123 0.503728 5 6 0 -2.876203 0.729123 0.503727 6 6 0 -1.898304 1.416561 -0.116599 7 1 0 -1.882669 -2.506734 -0.119773 8 1 0 -3.690779 -1.229132 1.026214 9 1 0 -3.690779 1.229133 1.026214 10 1 0 -1.882668 2.506733 -0.119773 11 16 0 1.980136 -0.000001 0.644034 12 8 0 1.583181 0.000002 1.990822 13 8 0 3.151449 0.000001 -0.133858 14 6 0 0.152559 1.471925 -1.439834 15 1 0 0.973495 1.048554 -2.002132 16 1 0 0.163095 2.552383 -1.440086 17 6 0 0.152559 -1.471926 -1.439833 18 1 0 0.163094 -2.552385 -1.440086 19 1 0 0.973496 -1.048556 -2.002131 --------------------------------------------------------------------- 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 H 3.499707 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393919 2.184329 1.089282 10 H 2.187606 3.499707 3.923327 3.441894 2.129733 11 S 3.232381 3.232381 4.198513 4.912773 4.912773 12 O 3.766114 3.766115 4.309132 4.757014 4.757013 13 O 4.079473 4.079474 5.244708 6.104976 6.104975 14 C 1.344068 2.487632 3.781580 4.218465 3.674586 15 H 2.146518 2.780107 4.228388 4.925409 4.604514 16 H 2.137023 3.487850 4.664066 4.876888 4.042279 17 C 2.487632 1.344068 2.441322 3.674586 4.218465 18 H 3.487850 2.137023 2.700199 4.042279 4.876887 19 H 2.780107 2.146518 3.455126 4.604514 4.925409 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134037 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 S 4.198513 4.667802 5.815162 5.815162 4.667802 12 O 4.309130 4.769743 5.500536 5.500535 4.769740 13 O 5.244707 5.623723 7.047881 7.047880 5.623721 14 C 2.441322 4.659875 5.305502 4.572919 2.637336 15 H 3.455126 4.933662 6.009509 5.564076 3.718499 16 H 2.700199 5.614539 5.935895 4.762979 2.435253 17 C 3.781580 2.637336 4.572919 5.305502 4.659875 18 H 4.664066 2.435253 4.762979 5.935895 5.614539 19 H 4.228388 3.718499 5.564076 6.009509 4.933662 11 12 13 14 15 11 S 0.000000 12 O 1.404070 0.000000 13 O 1.406090 2.640782 0.000000 14 C 3.138328 3.997829 3.586847 0.000000 15 H 3.019104 4.173112 3.055061 1.081369 0.000000 16 H 3.762959 4.505822 4.141395 1.080510 1.798374 17 C 3.138328 3.997830 3.586849 2.943851 2.709786 18 H 3.762959 4.505825 4.141397 4.024323 3.733551 19 H 3.019103 4.173112 3.055061 2.709786 2.097110 16 17 18 19 16 H 0.000000 17 C 4.024323 0.000000 18 H 5.104768 1.080510 0.000000 19 H 3.733551 1.081369 1.798374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017256 0.6127042 0.6119720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551292251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297341209E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 54 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 -0.000274595 0.000005166 -0.000375445 2 6 -0.000274576 -0.000005167 -0.000375412 3 6 -0.000127166 0.000009940 -0.000136128 4 6 0.000056891 -0.000007291 0.000117743 5 6 0.000056903 0.000007290 0.000117766 6 6 -0.000127175 -0.000009940 -0.000136151 7 1 -0.000012074 0.000001131 -0.000014504 8 1 0.000020394 0.000001579 0.000023989 9 1 0.000020399 -0.000001579 0.000023997 10 1 -0.000012075 -0.000001131 -0.000014507 11 16 0.000673925 0.000000006 0.001193494 12 8 0.000893084 -0.000000006 0.000733405 13 8 0.000076506 0.000000002 0.000221783 14 6 -0.000408415 -0.000012470 -0.000578552 15 1 -0.000041560 -0.000002220 -0.000057925 16 1 -0.000035239 -0.000001322 -0.000053526 17 6 -0.000408426 0.000012467 -0.000578570 18 1 -0.000035229 0.000001323 -0.000053514 19 1 -0.000041572 0.000002222 -0.000057944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193494 RMS 0.000291104 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 = 0.004542238 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81673 # 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 -0.804127 0.744223 -0.837301 2 6 0 -0.804127 -0.744224 -0.837301 3 6 0 -1.900688 -1.416562 -0.119363 4 6 0 -2.875302 -0.729129 0.506106 5 6 0 -2.875302 0.729129 0.506105 6 6 0 -1.900688 1.416562 -0.119364 7 1 0 -1.885432 -2.506734 -0.123190 8 1 0 -3.687316 -1.229122 1.032569 9 1 0 -3.687315 1.229123 1.032569 10 1 0 -1.885431 2.506734 -0.123191 11 16 0 1.985169 -0.000001 0.652843 12 8 0 1.596459 0.000002 2.002065 13 8 0 3.152665 0.000001 -0.130742 14 6 0 0.144521 1.471782 -1.451405 15 1 0 0.964017 1.047827 -2.015329 16 1 0 0.154844 2.552199 -1.452664 17 6 0 0.144521 -1.471784 -1.451405 18 1 0 0.154844 -2.552201 -1.452663 19 1 0 0.964016 -1.047828 -2.015329 --------------------------------------------------------------------- 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 H 3.499700 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470492 2.134039 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184326 1.089277 10 H 2.187605 3.499699 3.923328 3.441898 2.129727 11 S 3.248780 3.248780 4.207474 4.917046 4.917046 12 O 3.791923 3.791923 4.328643 4.771391 4.771391 13 O 4.087700 4.087701 5.248158 6.105210 6.105210 14 C 1.344024 2.487517 3.781501 4.218435 3.674604 15 H 2.146219 2.779483 4.227817 4.924995 4.604299 16 H 2.137072 3.487794 4.664116 4.877057 4.042543 17 C 2.487517 1.344024 2.441365 3.674604 4.218435 18 H 3.487794 2.137072 2.700477 4.042543 4.877057 19 H 2.779483 2.146219 3.455023 4.604299 4.924995 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393911 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 S 4.207474 4.676269 5.816529 5.816529 4.676269 12 O 4.328642 4.787901 5.510802 5.510801 4.787899 13 O 5.248157 5.627273 7.046231 7.046231 5.627271 14 C 2.441365 4.659770 5.305468 4.572962 2.637420 15 H 3.455023 4.932996 6.009083 5.563941 3.718595 16 H 2.700477 5.614538 5.936074 4.763308 2.435629 17 C 3.781501 2.637420 4.572962 5.305468 4.659770 18 H 4.664116 2.435629 4.763308 5.936074 5.614538 19 H 4.227817 3.718595 5.563941 6.009083 4.932996 11 12 13 14 15 11 S 0.000000 12 O 1.404100 0.000000 13 O 1.406077 2.640198 0.000000 14 C 3.159429 4.025012 3.599892 0.000000 15 H 3.042998 4.199688 3.072424 1.081352 0.000000 16 H 3.781134 4.530686 4.153086 1.080467 1.798469 17 C 3.159429 4.025013 3.599893 2.943566 2.708878 18 H 3.781134 4.530688 4.153088 4.023996 3.732499 19 H 3.042999 4.199690 3.072426 2.708878 2.095655 16 17 18 19 16 H 0.000000 17 C 4.023996 0.000000 18 H 5.104400 1.080467 0.000000 19 H 3.732499 1.081352 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916651 0.6111967 0.6089789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574630054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593254181E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-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= 54 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 -0.000261682 0.000005189 -0.000355355 2 6 -0.000261701 -0.000005189 -0.000355389 3 6 -0.000121053 0.000009568 -0.000129163 4 6 0.000050338 -0.000006803 0.000104811 5 6 0.000050326 0.000006805 0.000104786 6 6 -0.000121046 -0.000009569 -0.000129139 7 1 -0.000011348 0.000001067 -0.000013499 8 1 0.000018910 0.000001496 0.000021803 9 1 0.000018906 -0.000001497 0.000021795 10 1 -0.000011347 -0.000001067 -0.000013495 11 16 0.000651451 -0.000000024 0.001146208 12 8 0.000864767 0.000000021 0.000700340 13 8 0.000063976 0.000000004 0.000203444 14 6 -0.000391268 -0.000011294 -0.000547927 15 1 -0.000040295 -0.000001818 -0.000055327 16 1 -0.000033690 -0.000001145 -0.000050331 17 6 -0.000391259 0.000011296 -0.000547910 18 1 -0.000033702 0.000001144 -0.000050345 19 1 -0.000040283 0.000001816 -0.000055307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278700 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 = 0.004590047 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06103 # 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 -0.809536 0.744217 -0.844662 2 6 0 -0.809536 -0.744218 -0.844662 3 6 0 -1.903074 -1.416561 -0.122109 4 6 0 -2.874479 -0.729133 0.508329 5 6 0 -2.874479 0.729134 0.508329 6 6 0 -1.903073 1.416561 -0.122109 7 1 0 -1.888163 -2.506731 -0.126523 8 1 0 -3.683975 -1.229113 1.038659 9 1 0 -3.683974 1.229113 1.038659 10 1 0 -1.888162 2.506731 -0.126523 11 16 0 1.990253 -0.000001 0.661697 12 8 0 1.609911 0.000002 2.013330 13 8 0 3.153766 0.000001 -0.127768 14 6 0 0.136467 1.471659 -1.462884 15 1 0 0.954445 1.047173 -2.028578 16 1 0 0.146588 2.552036 -1.465055 17 6 0 0.136466 -1.471660 -1.462884 18 1 0 0.146587 -2.552037 -1.465055 19 1 0 0.954445 -1.047175 -2.028577 --------------------------------------------------------------------- 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 H 3.499689 2.187605 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393904 2.184322 1.089271 10 H 2.187605 3.499689 3.923323 3.441900 2.129721 11 S 3.265240 3.265241 4.216514 4.921460 4.921460 12 O 3.817814 3.817815 4.348312 4.786065 4.786064 13 O 4.095797 4.095798 5.251505 6.105407 6.105406 14 C 1.343983 2.487414 3.781430 4.218407 3.674618 15 H 2.145942 2.778915 4.227295 4.924614 4.604097 16 H 2.137117 3.487743 4.664159 4.877209 4.042779 17 C 2.487414 1.343983 2.441400 3.674618 4.218407 18 H 3.487743 2.137117 2.700726 4.042779 4.877209 19 H 2.778915 2.145942 3.454921 4.604097 4.924614 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 S 4.216513 4.684773 5.818047 5.818047 4.684773 12 O 4.348309 4.806163 5.521407 5.521406 4.806160 13 O 5.251504 5.630698 7.044570 7.044570 5.630695 14 C 2.441400 4.659675 5.305436 4.572998 2.637491 15 H 3.454921 4.932390 6.008690 5.563810 3.718674 16 H 2.700726 5.614536 5.936235 4.763603 2.435966 17 C 3.781430 2.637490 4.572998 5.305436 4.659675 18 H 4.664159 2.435966 4.763603 5.936235 5.614536 19 H 4.227295 3.718674 5.563810 6.008690 4.932390 11 12 13 14 15 11 S 0.000000 12 O 1.404127 0.000000 13 O 1.406065 2.639657 0.000000 14 C 3.180589 4.052268 3.612811 0.000000 15 H 3.067091 4.226491 3.089767 1.081336 0.000000 16 H 3.799350 4.555585 4.164653 1.080427 1.798556 17 C 3.180589 4.052270 3.612813 2.943319 2.708066 18 H 3.799351 4.555588 4.164656 4.023709 3.731556 19 H 3.067090 4.226491 3.089768 2.708066 2.094348 16 17 18 19 16 H 0.000000 17 C 4.023709 0.000000 18 H 5.104073 1.080427 0.000000 19 H 3.731556 1.081336 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817882 0.6096576 0.6059873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612937587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832700336E-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= 54 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 -0.000250271 0.000005187 -0.000337597 2 6 -0.000250250 -0.000005189 -0.000337562 3 6 -0.000115713 0.000009216 -0.000123136 4 6 0.000044623 -0.000006365 0.000093583 5 6 0.000044635 0.000006363 0.000093609 6 6 -0.000115719 -0.000009215 -0.000123159 7 1 -0.000010723 0.000001013 -0.000012640 8 1 0.000017602 0.000001420 0.000019892 9 1 0.000017606 -0.000001420 0.000019900 10 1 -0.000010725 -0.000001013 -0.000012643 11 16 0.000630752 0.000000010 0.001103151 12 8 0.000839407 -0.000000010 0.000670210 13 8 0.000053015 0.000000002 0.000187985 14 6 -0.000375701 -0.000010370 -0.000520402 15 1 -0.000039103 -0.000001486 -0.000052862 16 1 -0.000032308 -0.000001000 -0.000047518 17 6 -0.000375713 0.000010367 -0.000520424 18 1 -0.000032297 0.000001001 -0.000047504 19 1 -0.000039116 0.000001488 -0.000052884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103151 RMS 0.000267550 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 = 0.004653604 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30534 # 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 -0.814944 0.744210 -0.851962 2 6 0 -0.814945 -0.744211 -0.851961 3 6 0 -1.905463 -1.416558 -0.124841 4 6 0 -2.873727 -0.729137 0.510411 5 6 0 -2.873727 0.729138 0.510411 6 6 0 -1.905463 1.416557 -0.124842 7 1 0 -1.890868 -2.506727 -0.129785 8 1 0 -3.680745 -1.229104 1.044505 9 1 0 -3.680745 1.229104 1.044505 10 1 0 -1.890868 2.506726 -0.129786 11 16 0 1.995382 -0.000001 0.670587 12 8 0 1.623534 0.000002 2.024609 13 8 0 3.154759 0.000001 -0.124918 14 6 0 0.128400 1.471550 -1.474270 15 1 0 0.944795 1.046583 -2.041858 16 1 0 0.138330 2.551890 -1.477270 17 6 0 0.128399 -1.471552 -1.474270 18 1 0 0.138330 -2.551891 -1.477269 19 1 0 0.944794 -1.046585 -2.041858 --------------------------------------------------------------------- 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 H 3.499677 2.187605 1.090278 2.129715 3.441901 8 H 3.962747 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187605 3.499677 3.923314 3.441901 2.129715 11 S 3.281758 3.281758 4.225628 4.926004 4.926004 12 O 3.843785 3.843786 4.368134 4.801020 4.801020 13 O 4.103777 4.103777 5.254758 6.105565 6.105565 14 C 1.343946 2.487320 3.781366 4.218383 3.674629 15 H 2.145685 2.778395 4.226818 4.924264 4.603907 16 H 2.137159 3.487696 4.664197 4.877347 4.042993 17 C 2.487320 1.343946 2.441430 3.674629 4.218383 18 H 3.487696 2.137160 2.700951 4.042993 4.877347 19 H 2.778395 2.145685 3.454823 4.603907 4.924264 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 S 4.225628 4.693316 5.819702 5.819702 4.693316 12 O 4.368133 4.824534 5.532331 5.532330 4.824532 13 O 5.254757 5.634009 7.042895 7.042894 5.634008 14 C 2.441430 4.659589 5.305407 4.573028 2.637550 15 H 3.454823 4.931838 6.008328 5.563683 3.718739 16 H 2.700950 5.614532 5.936380 4.763869 2.436267 17 C 3.781366 2.637550 4.573028 5.305407 4.659589 18 H 4.664197 2.436268 4.763869 5.936380 5.614532 19 H 4.226818 3.718739 5.563683 6.008328 4.931838 11 12 13 14 15 11 S 0.000000 12 O 1.404154 0.000000 13 O 1.406052 2.639151 0.000000 14 C 3.201796 4.079588 3.625612 0.000000 15 H 3.091347 4.253489 3.107078 1.081320 0.000000 16 H 3.817601 4.580515 4.176103 1.080389 1.798636 17 C 3.201796 4.079590 3.625614 2.943102 2.707335 18 H 3.817601 4.580518 4.176105 4.023455 3.730706 19 H 3.091348 4.253492 3.107080 2.707335 2.093169 16 17 18 19 16 H 0.000000 17 C 4.023455 0.000000 18 H 5.103781 1.080389 0.000000 19 H 3.730706 1.081320 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720967 0.6080877 0.6029984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667228948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021377994E-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=6.38D-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= 54 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 -0.000240016 0.000005179 -0.000321678 2 6 -0.000240038 -0.000005180 -0.000321714 3 6 -0.000111056 0.000008891 -0.000117943 4 6 0.000039714 -0.000006004 0.000083876 5 6 0.000039705 0.000006006 0.000083855 6 6 -0.000111051 -0.000008892 -0.000117920 7 1 -0.000010187 0.000000965 -0.000011919 8 1 0.000016463 0.000001356 0.000018242 9 1 0.000016460 -0.000001357 0.000018235 10 1 -0.000010186 -0.000000965 -0.000011916 11 16 0.000611447 -0.000000024 0.001063682 12 8 0.000816450 0.000000020 0.000642519 13 8 0.000043337 0.000000005 0.000174899 14 6 -0.000361499 -0.000009632 -0.000495553 15 1 -0.000038010 -0.000001224 -0.000050594 16 1 -0.000031018 -0.000000885 -0.000044975 17 6 -0.000361490 0.000009635 -0.000495535 18 1 -0.000031029 0.000000885 -0.000044988 19 1 -0.000037997 0.000001222 -0.000050573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063682 RMS 0.000257441 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 = 0.004738485 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54964 # 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 -0.820354 0.744202 -0.859204 2 6 0 -0.820354 -0.744203 -0.859204 3 6 0 -1.907860 -1.416553 -0.127566 4 6 0 -2.873041 -0.729141 0.512363 5 6 0 -2.873041 0.729141 0.512363 6 6 0 -1.907859 1.416552 -0.127566 7 1 0 -1.893556 -2.506720 -0.132992 8 1 0 -3.677617 -1.229095 1.050129 9 1 0 -3.677616 1.229096 1.050128 10 1 0 -1.893555 2.506720 -0.132992 11 16 0 2.000550 -0.000001 0.679509 12 8 0 1.637323 0.000002 2.035897 13 8 0 3.155649 0.000001 -0.122175 14 6 0 0.120324 1.471454 -1.485565 15 1 0 0.935076 1.046049 -2.055154 16 1 0 0.130076 2.551758 -1.489317 17 6 0 0.120323 -1.471456 -1.485564 18 1 0 0.130075 -2.551759 -1.489317 19 1 0 0.935076 -1.046050 -2.055153 --------------------------------------------------------------------- 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 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470536 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393886 2.184314 1.089261 10 H 2.187605 3.499663 3.923302 3.441899 2.129709 11 S 3.298328 3.298328 4.234814 4.930666 4.930666 12 O 3.869834 3.869835 4.388111 4.816242 4.816242 13 O 4.111647 4.111648 5.257925 6.105685 6.105684 14 C 1.343912 2.487235 3.781306 4.218361 3.674639 15 H 2.145447 2.777918 4.226379 4.923941 4.603729 16 H 2.137199 3.487652 4.664229 4.877472 4.043187 17 C 2.487235 1.343912 2.441454 3.674639 4.218361 18 H 3.487652 2.137199 2.701154 4.043187 4.877472 19 H 2.777918 2.145447 3.454728 4.603729 4.923941 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134044 4.305690 2.458191 0.000000 10 H 1.090275 5.013439 4.305690 2.492984 0.000000 11 S 4.234814 4.701900 5.821478 5.821478 4.701899 12 O 4.388109 4.843020 5.543556 5.543554 4.843017 13 O 5.257923 5.637219 7.041200 7.041199 5.637217 14 C 2.441454 4.659510 5.305381 4.573054 2.637600 15 H 3.454728 4.931332 6.007994 5.563561 3.718793 16 H 2.701154 5.614526 5.936511 4.764109 2.436540 17 C 3.781306 2.637600 4.573054 5.305381 4.659510 18 H 4.664229 2.436540 4.764109 5.936511 5.614526 19 H 4.226379 3.718793 5.563561 6.007994 4.931332 11 12 13 14 15 11 S 0.000000 12 O 1.404180 0.000000 13 O 1.406041 2.638671 0.000000 14 C 3.223038 4.106964 3.638297 0.000000 15 H 3.115739 4.280661 3.124350 1.081306 0.000000 16 H 3.835877 4.605473 4.187437 1.080354 1.798710 17 C 3.223038 4.106966 3.638299 2.942910 2.706674 18 H 3.835877 4.605477 4.187440 4.023227 3.729936 19 H 3.115738 4.280661 3.124351 2.706674 2.092099 16 17 18 19 16 H 0.000000 17 C 4.023227 0.000000 18 H 5.103518 1.080354 0.000000 19 H 3.729936 1.081306 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625915 0.6064880 0.6000134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738486825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163962983E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 54 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 -0.000230805 0.000005150 -0.000307399 2 6 -0.000230784 -0.000005150 -0.000307367 3 6 -0.000106915 0.000008597 -0.000113365 4 6 0.000035462 -0.000005681 0.000075370 5 6 0.000035471 0.000005678 0.000075390 6 6 -0.000106917 -0.000008597 -0.000113386 7 1 -0.000009718 0.000000925 -0.000011298 8 1 0.000015462 0.000001297 0.000016781 9 1 0.000015465 -0.000001296 0.000016787 10 1 -0.000009719 -0.000000924 -0.000011302 11 16 0.000593199 0.000000001 0.001027181 12 8 0.000795396 -0.000000007 0.000616829 13 8 0.000034692 0.000000008 0.000163736 14 6 -0.000348346 -0.000009050 -0.000472845 15 1 -0.000036948 -0.000001006 -0.000048420 16 1 -0.000029843 -0.000000792 -0.000042700 17 6 -0.000348358 0.000009047 -0.000472866 18 1 -0.000029833 0.000000792 -0.000042687 19 1 -0.000036961 0.000001009 -0.000048441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027181 RMS 0.000248177 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 = 0.004843367 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79395 # 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 -0.825765 0.744193 -0.866394 2 6 0 -0.825766 -0.744194 -0.866394 3 6 0 -1.910264 -1.416546 -0.130288 4 6 0 -2.872414 -0.729144 0.514194 5 6 0 -2.872414 0.729144 0.514194 6 6 0 -1.910264 1.416546 -0.130288 7 1 0 -1.896231 -2.506712 -0.136155 8 1 0 -3.674579 -1.229088 1.055549 9 1 0 -3.674578 1.229088 1.055549 10 1 0 -1.896231 2.506711 -0.136156 11 16 0 2.005751 -0.000001 0.688457 12 8 0 1.651276 0.000002 2.047187 13 8 0 3.156439 0.000001 -0.119527 14 6 0 0.112242 1.471369 -1.496768 15 1 0 0.925301 1.045561 -2.068447 16 1 0 0.121828 2.551638 -1.501204 17 6 0 0.112242 -1.471370 -1.496768 18 1 0 0.121827 -2.551639 -1.501204 19 1 0 0.925300 -1.045562 -2.068448 --------------------------------------------------------------------- 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 H 3.499647 2.187605 1.090271 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187605 3.499647 3.923287 3.441896 2.129703 11 S 3.314946 3.314946 4.244068 4.935434 4.935434 12 O 3.895960 3.895961 4.408239 4.831717 4.831716 13 O 4.119416 4.119417 5.261008 6.105762 6.105762 14 C 1.343880 2.487156 3.781250 4.218340 3.674648 15 H 2.145224 2.777479 4.225975 4.923642 4.603563 16 H 2.137235 3.487610 4.664257 4.877586 4.043364 17 C 2.487156 1.343880 2.441476 3.674648 4.218340 18 H 3.487610 2.137235 2.701340 4.043364 4.877586 19 H 2.777479 2.145224 3.454637 4.603563 4.923642 6 7 8 9 10 6 C 0.000000 7 H 3.923287 0.000000 8 H 3.393876 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 S 4.244069 4.710525 5.823363 5.823363 4.710526 12 O 4.408238 4.861625 5.555064 5.555063 4.861623 13 O 5.261007 5.640334 7.039480 7.039479 5.640332 14 C 2.441476 4.659437 5.305356 4.573077 2.637644 15 H 3.454637 4.930866 6.007685 5.563446 3.718838 16 H 2.701340 5.614519 5.936630 4.764328 2.436788 17 C 3.781250 2.637644 4.573077 5.305356 4.659437 18 H 4.664257 2.436788 4.764328 5.936630 5.614519 19 H 4.225975 3.718838 5.563446 6.007685 4.930866 11 12 13 14 15 11 S 0.000000 12 O 1.404208 0.000000 13 O 1.406031 2.638213 0.000000 14 C 3.244304 4.134387 3.650870 0.000000 15 H 3.140237 4.307978 3.141570 1.081293 0.000000 16 H 3.854172 4.630458 4.198661 1.080321 1.798778 17 C 3.244305 4.134389 3.650872 2.942738 2.706071 18 H 3.854172 4.630460 4.198664 4.023022 3.729234 19 H 3.140238 4.307980 3.141573 2.706071 2.091123 16 17 18 19 16 H 0.000000 17 C 4.023022 0.000000 18 H 5.103277 1.080321 0.000000 19 H 3.729234 1.081293 1.798778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532727 0.6048595 0.5970333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827622827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264227077E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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= 54 RMS=1.17D-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 -0.000222311 0.000005124 -0.000294311 2 6 -0.000222332 -0.000005125 -0.000294344 3 6 -0.000103220 0.000008328 -0.000109339 4 6 0.000031829 -0.000005419 0.000067919 5 6 0.000031819 0.000005421 0.000067897 6 6 -0.000103216 -0.000008328 -0.000109317 7 1 -0.000009314 0.000000889 -0.000010772 8 1 0.000014585 0.000001246 0.000015497 9 1 0.000014583 -0.000001246 0.000015492 10 1 -0.000009312 -0.000000889 -0.000010767 11 16 0.000575715 -0.000000026 0.000993092 12 8 0.000775806 0.000000018 0.000592728 13 8 0.000026849 0.000000008 0.000154104 14 6 -0.000336075 -0.000008581 -0.000451952 15 1 -0.000035944 -0.000000833 -0.000046392 16 1 -0.000028726 -0.000000719 -0.000040607 17 6 -0.000336066 0.000008584 -0.000451935 18 1 -0.000028736 0.000000718 -0.000040620 19 1 -0.000035932 0.000000831 -0.000046373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993092 RMS 0.000239585 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 = 0.004971789 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03825 # 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 -0.831180 0.744183 -0.873537 2 6 0 -0.831181 -0.744184 -0.873537 3 6 0 -1.912679 -1.416539 -0.133012 4 6 0 -2.871841 -0.729146 0.515914 5 6 0 -2.871841 0.729147 0.515914 6 6 0 -1.912679 1.416539 -0.133012 7 1 0 -1.898900 -2.506702 -0.139287 8 1 0 -3.671622 -1.229080 1.060784 9 1 0 -3.671621 1.229081 1.060784 10 1 0 -1.898898 2.506702 -0.139287 11 16 0 2.010979 -0.000001 0.697429 12 8 0 1.665388 0.000003 2.058475 13 8 0 3.157133 0.000002 -0.116963 14 6 0 0.104158 1.471290 -1.507881 15 1 0 0.915479 1.045112 -2.081727 16 1 0 0.113589 2.551527 -1.512941 17 6 0 0.104158 -1.471292 -1.507881 18 1 0 0.113588 -2.551529 -1.512941 19 1 0 0.915479 -1.045114 -2.081726 --------------------------------------------------------------------- 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 H 3.499629 2.187605 1.090268 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393867 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129697 11 S 3.331608 3.331608 4.253388 4.940297 4.940297 12 O 3.922162 3.922163 4.428518 4.847432 4.847431 13 O 4.127088 4.127089 5.264014 6.105794 6.105793 14 C 1.343851 2.487082 3.781198 4.218322 3.674656 15 H 2.145017 2.777071 4.225600 4.923365 4.603408 16 H 2.137269 3.487570 4.664281 4.877691 4.043528 17 C 2.487082 1.343851 2.441494 3.674656 4.218322 18 H 3.487570 2.137269 2.701511 4.043528 4.877691 19 H 2.777071 2.145017 3.454551 4.603408 4.923365 6 7 8 9 10 6 C 0.000000 7 H 3.923270 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 S 4.253388 4.719195 5.825343 5.825343 4.719194 12 O 4.428516 4.880356 5.566840 5.566838 4.880352 13 O 5.264012 5.643362 7.037729 7.037728 5.643359 14 C 2.441494 4.659369 5.305333 4.573097 2.637682 15 H 3.454551 4.930434 6.007397 5.563336 3.718876 16 H 2.701511 5.614510 5.936740 4.764530 2.437015 17 C 3.781198 2.637682 4.573097 5.305333 4.659369 18 H 4.664281 2.437015 4.764530 5.936739 5.614510 19 H 4.225600 3.718876 5.563336 6.007397 4.930434 11 12 13 14 15 11 S 0.000000 12 O 1.404237 0.000000 13 O 1.406024 2.637770 0.000000 14 C 3.265586 4.161853 3.663331 0.000000 15 H 3.164820 4.335422 3.158728 1.081281 0.000000 16 H 3.872483 4.655467 4.209774 1.080290 1.798842 17 C 3.265586 4.161855 3.663334 2.942582 2.705518 18 H 3.872482 4.655471 4.209778 4.022833 3.728588 19 H 3.164819 4.335423 3.158729 2.705518 2.090225 16 17 18 19 16 H 0.000000 17 C 4.022833 0.000000 18 H 5.103056 1.080290 0.000000 19 H 3.728588 1.081281 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441398 0.6032033 0.5940596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935502787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325139300E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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= 54 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=7.71D-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 -0.000214472 0.000005071 -0.000282291 2 6 -0.000214451 -0.000005070 -0.000282260 3 6 -0.000099838 0.000008082 -0.000105681 4 6 0.000028657 -0.000005181 0.000061264 5 6 0.000028668 0.000005178 0.000061286 6 6 -0.000099840 -0.000008082 -0.000105701 7 1 -0.000008948 0.000000859 -0.000010302 8 1 0.000013804 0.000001203 0.000014339 9 1 0.000013807 -0.000001202 0.000014343 10 1 -0.000008950 -0.000000859 -0.000010306 11 16 0.000558771 -0.000000003 0.000960922 12 8 0.000757283 -0.000000004 0.000569857 13 8 0.000019599 0.000000009 0.000145653 14 6 -0.000324409 -0.000008196 -0.000432423 15 1 -0.000034939 -0.000000688 -0.000044421 16 1 -0.000027691 -0.000000659 -0.000038702 17 6 -0.000324422 0.000008193 -0.000432446 18 1 -0.000027681 0.000000659 -0.000038689 19 1 -0.000034950 0.000000691 -0.000044441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960922 RMS 0.000231514 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 = 0.005120608 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28256 # 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 -0.836600 0.744173 -0.880636 2 6 0 -0.836600 -0.744174 -0.880636 3 6 0 -1.915105 -1.416531 -0.135742 4 6 0 -2.871316 -0.729149 0.517532 5 6 0 -2.871316 0.729149 0.517532 6 6 0 -1.915105 1.416531 -0.135742 7 1 0 -1.901565 -2.506692 -0.142396 8 1 0 -3.668737 -1.229073 1.065849 9 1 0 -3.668736 1.229074 1.065848 10 1 0 -1.901564 2.506692 -0.142397 11 16 0 2.016230 -0.000001 0.706421 12 8 0 1.679659 0.000002 2.069757 13 8 0 3.157729 0.000002 -0.114474 14 6 0 0.096076 1.471218 -1.518904 15 1 0 0.905622 1.044697 -2.094976 16 1 0 0.105363 2.551424 -1.524534 17 6 0 0.096075 -1.471219 -1.518905 18 1 0 0.105362 -2.551426 -1.524534 19 1 0 0.905620 -1.044698 -2.094977 --------------------------------------------------------------------- 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 2.833062 2.438247 1.346700 7 H 3.499610 2.187605 1.090265 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184299 9 H 3.470580 3.962765 3.393857 2.184299 1.089245 10 H 2.187605 3.499610 3.923252 3.441887 2.129691 11 S 3.348311 3.348311 4.262768 4.945245 4.945245 12 O 3.948439 3.948440 4.448947 4.863378 4.863377 13 O 4.134666 4.134667 5.266941 6.105774 6.105774 14 C 1.343824 2.487013 3.781148 4.218305 3.674664 15 H 2.144824 2.776692 4.225250 4.923107 4.603262 16 H 2.137301 3.487530 4.664301 4.877788 4.043679 17 C 2.487013 1.343824 2.441511 3.674664 4.218305 18 H 3.487530 2.137301 2.701670 4.043679 4.877788 19 H 2.776692 2.144824 3.454469 4.603262 4.923107 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 S 4.262769 4.727907 5.827406 5.827406 4.727908 12 O 4.448945 4.899215 5.578871 5.578870 4.899213 13 O 5.266940 5.646304 7.035938 7.035937 5.646302 14 C 2.441511 4.659304 5.305312 4.573116 2.637716 15 H 3.454469 4.930033 6.007129 5.563232 3.718909 16 H 2.701670 5.614500 5.936840 4.764716 2.437224 17 C 3.781148 2.637716 4.573116 5.305312 4.659304 18 H 4.664301 2.437224 4.764716 5.936840 5.614500 19 H 4.225250 3.718909 5.563232 6.007129 4.930033 11 12 13 14 15 11 S 0.000000 12 O 1.404267 0.000000 13 O 1.406019 2.637339 0.000000 14 C 3.286875 4.189356 3.675680 0.000000 15 H 3.189462 4.362972 3.175809 1.081269 0.000000 16 H 3.890803 4.680502 4.220778 1.080261 1.798901 17 C 3.286876 4.189359 3.675683 2.942437 2.705006 18 H 3.890802 4.680505 4.220782 4.022658 3.727991 19 H 3.189463 4.362975 3.175813 2.705006 2.089395 16 17 18 19 16 H 0.000000 17 C 4.022658 0.000000 18 H 5.102850 1.080261 0.000000 19 H 3.727991 1.081269 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351921 0.6015206 0.5910933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062940452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348973106E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000207025 0.000005018 -0.000270967 2 6 -0.000207048 -0.000005019 -0.000271002 3 6 -0.000096712 0.000007859 -0.000102364 4 6 0.000025913 -0.000004989 0.000055324 5 6 0.000025906 0.000004991 0.000055307 6 6 -0.000096710 -0.000007860 -0.000102346 7 1 -0.000008621 0.000000832 -0.000009897 8 1 0.000013108 0.000001162 0.000013294 9 1 0.000013106 -0.000001163 0.000013291 10 1 -0.000008619 -0.000000833 -0.000009892 11 16 0.000542151 -0.000000031 0.000930212 12 8 0.000739500 0.000000022 0.000547918 13 8 0.000012783 0.000000009 0.000138092 14 6 -0.000313232 -0.000007877 -0.000414037 15 1 -0.000033961 -0.000000573 -0.000042560 16 1 -0.000026678 -0.000000611 -0.000036901 17 6 -0.000313221 0.000007880 -0.000414017 18 1 -0.000026689 0.000000611 -0.000036914 19 1 -0.000033951 0.000000570 -0.000042542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930212 RMS 0.000223833 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 = 0.005292851 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52686 # 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 -0.842023 0.744162 -0.887695 2 6 0 -0.842024 -0.744163 -0.887695 3 6 0 -1.917544 -1.416522 -0.138481 4 6 0 -2.870835 -0.729150 0.519054 5 6 0 -2.870835 0.729151 0.519054 6 6 0 -1.917543 1.416522 -0.138481 7 1 0 -1.904232 -2.506681 -0.145493 8 1 0 -3.665917 -1.229066 1.070754 9 1 0 -3.665916 1.229067 1.070754 10 1 0 -1.904230 2.506681 -0.145493 11 16 0 2.021499 -0.000002 0.715432 12 8 0 1.694089 0.000003 2.081031 13 8 0 3.158227 0.000002 -0.112054 14 6 0 0.087997 1.471150 -1.529839 15 1 0 0.895736 1.044310 -2.108186 16 1 0 0.097153 2.551327 -1.535990 17 6 0 0.087996 -1.471151 -1.529839 18 1 0 0.097152 -2.551329 -1.535990 19 1 0 0.895736 -1.044311 -2.108185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 H 3.499590 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134057 1.089240 2.184294 9 H 3.470594 3.962768 3.393847 2.184294 1.089240 10 H 2.187606 3.499590 3.923232 3.441882 2.129686 11 S 3.365049 3.365049 4.272208 4.950269 4.950269 12 O 3.974792 3.974794 4.469527 4.879546 4.879545 13 O 4.142148 4.142150 5.269790 6.105698 6.105697 14 C 1.343800 2.486946 3.781101 4.218290 3.674672 15 H 2.144643 2.776336 4.224923 4.922866 4.603126 16 H 2.137331 3.487492 4.664318 4.877878 4.043821 17 C 2.486946 1.343800 2.441527 3.674672 4.218290 18 H 3.487492 2.137331 2.701817 4.043821 4.877878 19 H 2.776336 2.144643 3.454391 4.603126 4.922866 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305648 2.458133 0.000000 10 H 1.090263 5.013362 4.305647 2.493009 0.000000 11 S 4.272208 4.736665 5.829542 5.829542 4.736665 12 O 4.469524 4.918210 5.591148 5.591146 4.918205 13 O 5.269788 5.649165 7.034101 7.034100 5.649162 14 C 2.441527 4.659241 5.305292 4.573134 2.637747 15 H 3.454391 4.929657 6.006877 5.563135 3.718939 16 H 2.701817 5.614488 5.936934 4.764890 2.437419 17 C 3.781101 2.637747 4.573134 5.305292 4.659241 18 H 4.664318 2.437419 4.764890 5.936934 5.614488 19 H 4.224923 3.718939 5.563135 6.006877 4.929657 11 12 13 14 15 11 S 0.000000 12 O 1.404301 0.000000 13 O 1.406016 2.636916 0.000000 14 C 3.308165 4.216893 3.687913 0.000000 15 H 3.214147 4.390613 3.192802 1.081259 0.000000 16 H 3.909129 4.705561 4.231669 1.080234 1.798957 17 C 3.308165 4.216896 3.687915 2.942301 2.704528 18 H 3.909128 4.705565 4.231674 4.022494 3.727433 19 H 3.214146 4.390614 3.192803 2.704528 2.088621 16 17 18 19 16 H 0.000000 17 C 4.022494 0.000000 18 H 5.102656 1.080234 0.000000 19 H 3.727433 1.081259 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264287 0.5998122 0.5881355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210709052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337410337E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000199933 0.000004963 -0.000260290 2 6 -0.000199911 -0.000004962 -0.000260257 3 6 -0.000093755 0.000007657 -0.000099225 4 6 0.000023478 -0.000004843 0.000049886 5 6 0.000023486 0.000004840 0.000049904 6 6 -0.000093755 -0.000007657 -0.000099240 7 1 -0.000008319 0.000000809 -0.000009524 8 1 0.000012468 0.000001127 0.000012325 9 1 0.000012470 -0.000001127 0.000012328 10 1 -0.000008322 -0.000000809 -0.000009530 11 16 0.000525686 -0.000000005 0.000900575 12 8 0.000722187 -0.000000002 0.000526641 13 8 0.000006253 0.000000009 0.000131190 14 6 -0.000302337 -0.000007605 -0.000396430 15 1 -0.000032961 -0.000000474 -0.000040723 16 1 -0.000025711 -0.000000574 -0.000035223 17 6 -0.000302352 0.000007602 -0.000396456 18 1 -0.000025701 0.000000574 -0.000035211 19 1 -0.000032972 0.000000477 -0.000040742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900575 RMS 0.000216432 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 = 0.005492562 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77117 # 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 -0.847451 0.744151 -0.894715 2 6 0 -0.847451 -0.744152 -0.894715 3 6 0 -1.919996 -1.416513 -0.141232 4 6 0 -2.870395 -0.729152 0.520484 5 6 0 -2.870395 0.729152 0.520483 6 6 0 -1.919995 1.416513 -0.141233 7 1 0 -1.906902 -2.506670 -0.148583 8 1 0 -3.663157 -1.229059 1.075510 9 1 0 -3.663156 1.229060 1.075510 10 1 0 -1.906902 2.506669 -0.148584 11 16 0 2.026782 -0.000002 0.724460 12 8 0 1.708677 0.000003 2.092294 13 8 0 3.158622 0.000002 -0.109700 14 6 0 0.079926 1.471085 -1.540684 15 1 0 0.885835 1.043946 -2.121340 16 1 0 0.088962 2.551235 -1.547314 17 6 0 0.079925 -1.471086 -1.540684 18 1 0 0.088960 -2.551236 -1.547314 19 1 0 0.885833 -1.043948 -2.121342 --------------------------------------------------------------------- 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 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 H 3.499569 2.187606 1.090260 2.129680 3.441876 8 H 3.962770 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393837 2.184289 1.089235 10 H 2.187606 3.499569 3.923211 3.441876 2.129680 11 S 3.381820 3.381820 4.281703 4.955362 4.955362 12 O 4.001222 4.001223 4.490259 4.895933 4.895932 13 O 4.149533 4.149534 5.272557 6.105558 6.105558 14 C 1.343777 2.486881 3.781055 4.218276 3.674680 15 H 2.144473 2.776002 4.224615 4.922639 4.602998 16 H 2.137359 3.487453 4.664332 4.877962 4.043954 17 C 2.486881 1.343777 2.441542 3.674680 4.218276 18 H 3.487453 2.137359 2.701956 4.043954 4.877962 19 H 2.776002 2.144473 3.454318 4.602998 4.922639 6 7 8 9 10 6 C 0.000000 7 H 3.923211 0.000000 8 H 3.393837 2.493014 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090260 5.013339 4.305637 2.493014 0.000000 11 S 4.281704 4.745467 5.831742 5.831743 4.745469 12 O 4.490257 4.937343 5.603663 5.603662 4.937340 13 O 5.272556 5.651942 7.032210 7.032209 5.651940 14 C 2.441542 4.659181 5.305273 4.573151 2.637776 15 H 3.454318 4.929303 6.006641 5.563042 3.718966 16 H 2.701956 5.614474 5.937021 4.765054 2.437602 17 C 3.781055 2.637776 4.573151 5.305273 4.659181 18 H 4.664332 2.437602 4.765054 5.937021 5.614474 19 H 4.224615 3.718966 5.563042 6.006641 4.929303 11 12 13 14 15 11 S 0.000000 12 O 1.404336 0.000000 13 O 1.406017 2.636497 0.000000 14 C 3.329447 4.244460 3.700022 0.000000 15 H 3.238853 4.418326 3.209685 1.081249 0.000000 16 H 3.927456 4.730646 4.242444 1.080208 1.799009 17 C 3.329447 4.244463 3.700026 2.942172 2.704079 18 H 3.927456 4.730650 4.242449 4.022337 3.726909 19 H 3.238854 4.418329 3.209689 2.704079 2.087894 16 17 18 19 16 H 0.000000 17 C 4.022337 0.000000 18 H 5.102471 1.080208 0.000000 19 H 3.726909 1.081249 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178487 0.5980793 0.5851872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379543095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291640706E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000192988 0.000004895 -0.000249937 2 6 -0.000193009 -0.000004897 -0.000249969 3 6 -0.000090923 0.000007460 -0.000096290 4 6 0.000021304 -0.000004676 0.000044915 5 6 0.000021295 0.000004678 0.000044896 6 6 -0.000090920 -0.000007460 -0.000096269 7 1 -0.000008040 0.000000788 -0.000009190 8 1 0.000011881 0.000001094 0.000011429 9 1 0.000011879 -0.000001094 0.000011425 10 1 -0.000008036 -0.000000788 -0.000009183 11 16 0.000509283 -0.000000035 0.000871711 12 8 0.000705118 0.000000024 0.000505764 13 8 -0.000000138 0.000000012 0.000124774 14 6 -0.000291636 -0.000007368 -0.000379480 15 1 -0.000031967 -0.000000393 -0.000038964 16 1 -0.000024755 -0.000000541 -0.000033606 17 6 -0.000291627 0.000007371 -0.000379462 18 1 -0.000024765 0.000000541 -0.000033618 19 1 -0.000031957 0.000000390 -0.000038946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871711 RMS 0.000209221 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 = 0.005718179 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01547 # 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 -0.852882 0.744139 -0.901698 2 6 0 -0.852882 -0.744140 -0.901699 3 6 0 -1.922462 -1.416504 -0.143999 4 6 0 -2.869994 -0.729153 0.521825 5 6 0 -2.869994 0.729153 0.521825 6 6 0 -1.922460 1.416503 -0.143999 7 1 0 -1.909581 -2.506658 -0.151674 8 1 0 -3.660453 -1.229053 1.080123 9 1 0 -3.660453 1.229053 1.080123 10 1 0 -1.909579 2.506658 -0.151673 11 16 0 2.032074 -0.000002 0.733506 12 8 0 1.723427 0.000003 2.103545 13 8 0 3.158908 0.000003 -0.107410 14 6 0 0.071866 1.471023 -1.551439 15 1 0 0.875924 1.043603 -2.134433 16 1 0 0.080791 2.551146 -1.558510 17 6 0 0.071865 -1.471024 -1.551438 18 1 0 0.080790 -2.551148 -1.558510 19 1 0 0.875924 -1.043605 -2.134432 --------------------------------------------------------------------- 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 H 3.499548 2.187606 1.090257 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184283 9 H 3.470621 3.962772 3.393827 2.184283 1.089230 10 H 2.187606 3.499548 3.923190 3.441870 2.129676 11 S 3.398619 3.398619 4.291252 4.960519 4.960519 12 O 4.027728 4.027730 4.511147 4.912538 4.912536 13 O 4.156813 4.156814 5.275239 6.105348 6.105347 14 C 1.343756 2.486819 3.781010 4.218262 3.674688 15 H 2.144314 2.775685 4.224324 4.922426 4.602878 16 H 2.137386 3.487414 4.664344 4.878042 4.044080 17 C 2.486819 1.343756 2.441556 3.674688 4.218262 18 H 3.487414 2.137386 2.702087 4.044080 4.878042 19 H 2.775685 2.144314 3.454249 4.602878 4.922426 6 7 8 9 10 6 C 0.000000 7 H 3.923190 0.000000 8 H 3.393827 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 S 4.291253 4.754316 5.834002 5.834002 4.754316 12 O 4.511144 4.956623 5.616417 5.616415 4.956618 13 O 5.275237 5.654635 7.030256 7.030255 5.654631 14 C 2.441556 4.659122 5.305255 4.573168 2.637804 15 H 3.454249 4.928968 6.006417 5.562955 3.718991 16 H 2.702087 5.614459 5.937103 4.765209 2.437774 17 C 3.781010 2.637804 4.573168 5.305255 4.659122 18 H 4.664344 2.437774 4.765209 5.937103 5.614459 19 H 4.224324 3.718991 5.562955 6.006417 4.928968 11 12 13 14 15 11 S 0.000000 12 O 1.404375 0.000000 13 O 1.406021 2.636082 0.000000 14 C 3.350717 4.272055 3.712001 0.000000 15 H 3.263567 4.446101 3.226444 1.081240 0.000000 16 H 3.945783 4.755757 4.253096 1.080184 1.799058 17 C 3.350716 4.272058 3.712004 2.942047 2.703653 18 H 3.945782 4.755762 4.253102 4.022187 3.726413 19 H 3.263566 4.446103 3.226446 2.703653 2.087207 16 17 18 19 16 H 0.000000 17 C 4.022187 0.000000 18 H 5.102294 1.080184 0.000000 19 H 3.726413 1.081240 1.799058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094516 0.5963226 0.5822496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570181672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212454919E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000186195 0.000004810 -0.000239930 2 6 -0.000186178 -0.000004808 -0.000239904 3 6 -0.000088165 0.000007271 -0.000093411 4 6 0.000019301 -0.000004538 0.000040250 5 6 0.000019310 0.000004535 0.000040269 6 6 -0.000088167 -0.000007271 -0.000093431 7 1 -0.000007767 0.000000768 -0.000008867 8 1 0.000011323 0.000001065 0.000010577 9 1 0.000011325 -0.000001065 0.000010580 10 1 -0.000007771 -0.000000767 -0.000008875 11 16 0.000492788 -0.000000008 0.000843298 12 8 0.000688104 -0.000000001 0.000485193 13 8 -0.000006410 0.000000011 0.000118660 14 6 -0.000280988 -0.000007147 -0.000362922 15 1 -0.000030930 -0.000000321 -0.000037200 16 1 -0.000023823 -0.000000515 -0.000032067 17 6 -0.000281002 0.000007143 -0.000362946 18 1 -0.000023815 0.000000515 -0.000032057 19 1 -0.000030940 0.000000323 -0.000037217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843298 RMS 0.000202126 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 = 0.005962905 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25977 # 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 -0.858315 0.744127 -0.908646 2 6 0 -0.858315 -0.744128 -0.908645 3 6 0 -1.924941 -1.416494 -0.146782 4 6 0 -2.869631 -0.729154 0.523081 5 6 0 -2.869630 0.729154 0.523081 6 6 0 -1.924941 1.416494 -0.146783 7 1 0 -1.912268 -2.506646 -0.154768 8 1 0 -3.657804 -1.229046 1.084597 9 1 0 -3.657804 1.229047 1.084596 10 1 0 -1.912268 2.506646 -0.154769 11 16 0 2.037373 -0.000002 0.742570 12 8 0 1.738342 0.000003 2.114781 13 8 0 3.159080 0.000003 -0.105185 14 6 0 0.063821 1.470962 -1.562101 15 1 0 0.866016 1.043277 -2.147448 16 1 0 0.072645 2.551061 -1.569581 17 6 0 0.063820 -1.470963 -1.562102 18 1 0 0.072644 -2.551062 -1.569581 19 1 0 0.866014 -1.043278 -2.147449 --------------------------------------------------------------------- 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 H 3.499525 2.187606 1.090255 2.129671 3.441863 8 H 3.962773 3.470634 2.134068 1.089225 2.184277 9 H 3.470634 3.962773 3.393817 2.184277 1.089225 10 H 2.187606 3.499525 3.923168 3.441863 2.129671 11 S 3.415443 3.415442 4.300853 4.965735 4.965736 12 O 4.054313 4.054315 4.532194 4.929360 4.929359 13 O 4.163980 4.163981 5.277828 6.105058 6.105058 14 C 1.343736 2.486757 3.780966 4.218250 3.674697 15 H 2.144163 2.775385 4.224047 4.922224 4.602765 16 H 2.137412 3.487376 4.664354 4.878117 4.044201 17 C 2.486757 1.343736 2.441570 3.674697 4.218250 18 H 3.487376 2.137412 2.702211 4.044201 4.878117 19 H 2.775385 2.144163 3.454184 4.602765 4.922224 6 7 8 9 10 6 C 0.000000 7 H 3.923168 0.000000 8 H 3.393817 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090255 5.013292 4.305615 2.493026 0.000000 11 S 4.300854 4.763208 5.836316 5.836316 4.763210 12 O 4.532192 4.976053 5.629408 5.629407 4.976050 13 O 5.277826 5.657236 7.028233 7.028231 5.657233 14 C 2.441570 4.659064 5.305238 4.573185 2.637831 15 H 3.454184 4.928649 6.006206 5.562873 3.719015 16 H 2.702211 5.614443 5.937181 4.765357 2.437938 17 C 3.780966 2.637831 4.573185 5.305238 4.659064 18 H 4.664354 2.437939 4.765357 5.937181 5.614443 19 H 4.224047 3.719016 5.562873 6.006206 4.928649 11 12 13 14 15 11 S 0.000000 12 O 1.404416 0.000000 13 O 1.406028 2.635668 0.000000 14 C 3.371965 4.299675 3.723836 0.000000 15 H 3.288268 4.473921 3.243054 1.081232 0.000000 16 H 3.964103 4.780895 4.263617 1.080161 1.799105 17 C 3.371965 4.299678 3.723840 2.941925 2.703248 18 H 3.964103 4.780900 4.263622 4.022041 3.725941 19 H 3.288270 4.473924 3.243058 2.703248 2.086555 16 17 18 19 16 H 0.000000 17 C 4.022041 0.000000 18 H 5.102123 1.080161 0.000000 19 H 3.725941 1.081232 1.799105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012370 0.5945431 0.5793233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783325197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100330033E-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=6.46D-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= 54 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 -0.000179403 0.000004739 -0.000230050 2 6 -0.000179421 -0.000004742 -0.000230078 3 6 -0.000085454 0.000007095 -0.000090623 4 6 0.000017449 -0.000004425 0.000035881 5 6 0.000017441 0.000004427 0.000035864 6 6 -0.000085452 -0.000007095 -0.000090603 7 1 -0.000007514 0.000000748 -0.000008572 8 1 0.000010794 0.000001036 0.000009771 9 1 0.000010792 -0.000001036 0.000009770 10 1 -0.000007510 -0.000000748 -0.000008565 11 16 0.000476185 -0.000000034 0.000815169 12 8 0.000671004 0.000000023 0.000464737 13 8 -0.000012676 0.000000012 0.000112742 14 6 -0.000270358 -0.000006936 -0.000346694 15 1 -0.000029888 -0.000000263 -0.000035491 16 1 -0.000022875 -0.000000494 -0.000030549 17 6 -0.000270349 0.000006940 -0.000346676 18 1 -0.000022884 0.000000494 -0.000030559 19 1 -0.000029880 0.000000260 -0.000035476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815169 RMS 0.000195095 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 = 0.006243141 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50408 # 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 -0.863748 0.744115 -0.915556 2 6 0 -0.863748 -0.744115 -0.915556 3 6 0 -1.927437 -1.416484 -0.149586 4 6 0 -2.869304 -0.729155 0.524251 5 6 0 -2.869304 0.729155 0.524251 6 6 0 -1.927436 1.416484 -0.149585 7 1 0 -1.914969 -2.506634 -0.157874 8 1 0 -3.655210 -1.229040 1.088932 9 1 0 -3.655209 1.229041 1.088933 10 1 0 -1.914967 2.506634 -0.157873 11 16 0 2.042677 -0.000003 0.751651 12 8 0 1.753428 0.000004 2.126002 13 8 0 3.159128 0.000003 -0.103029 14 6 0 0.055795 1.470903 -1.572670 15 1 0 0.856116 1.042965 -2.160377 16 1 0 0.064527 2.550977 -1.580527 17 6 0 0.055794 -1.470904 -1.572670 18 1 0 0.064526 -2.550979 -1.580528 19 1 0 0.856116 -1.042967 -2.160377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438224 1.346696 7 H 3.499502 2.187606 1.090252 2.129667 3.441857 8 H 3.962773 3.470646 2.134072 1.089219 2.184271 9 H 3.470646 3.962773 3.393807 2.184271 1.089219 10 H 2.187606 3.499502 3.923147 3.441857 2.129667 11 S 3.432286 3.432286 4.310505 4.971009 4.971009 12 O 4.080978 4.080980 4.553407 4.946406 4.946405 13 O 4.171023 4.171025 5.280318 6.104683 6.104681 14 C 1.343718 2.486697 3.780923 4.218238 3.674706 15 H 2.144021 2.775098 4.223783 4.922032 4.602658 16 H 2.137437 3.487337 4.664362 4.878189 4.044316 17 C 2.486697 1.343718 2.441585 3.674706 4.218238 18 H 3.487337 2.137437 2.702330 4.044316 4.878189 19 H 2.775098 2.144021 3.454123 4.602658 4.922032 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393807 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305604 2.493032 0.000000 11 S 4.310506 4.772148 5.838682 5.838682 4.772148 12 O 4.553403 4.995644 5.642644 5.642642 4.995638 13 O 5.280315 5.659744 7.026132 7.026130 5.659739 14 C 2.441585 4.659008 5.305221 4.573202 2.637857 15 H 3.454123 4.928345 6.006004 5.562796 3.719039 16 H 2.702330 5.614426 5.937255 4.765498 2.438096 17 C 3.780923 2.637857 4.573202 5.305221 4.659008 18 H 4.664362 2.438095 4.765498 5.937255 5.614426 19 H 4.223783 3.719039 5.562796 6.006004 4.928345 11 12 13 14 15 11 S 0.000000 12 O 1.404460 0.000000 13 O 1.406037 2.635256 0.000000 14 C 3.393188 4.327317 3.735514 0.000000 15 H 3.312946 4.501776 3.259496 1.081224 0.000000 16 H 3.982415 4.806060 4.273994 1.080139 1.799150 17 C 3.393187 4.327321 3.735518 2.941806 2.702860 18 H 3.982413 4.806066 4.274000 4.021898 3.725489 19 H 3.312945 4.501778 3.259499 2.702860 2.085931 16 17 18 19 16 H 0.000000 17 C 4.021898 0.000000 18 H 5.101956 1.080139 0.000000 19 H 3.725489 1.081224 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932048 0.5927412 0.5764095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019692729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955507214E-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=6.46D-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= 54 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 -0.000172632 0.000004642 -0.000220308 2 6 -0.000172616 -0.000004640 -0.000220284 3 6 -0.000082760 0.000006916 -0.000087827 4 6 0.000015668 -0.000004315 0.000031696 5 6 0.000015676 0.000004312 0.000031713 6 6 -0.000082760 -0.000006917 -0.000087843 7 1 -0.000007258 0.000000731 -0.000008275 8 1 0.000010274 0.000001009 0.000008992 9 1 0.000010275 -0.000001009 0.000008992 10 1 -0.000007262 -0.000000730 -0.000008282 11 16 0.000459429 -0.000000012 0.000787154 12 8 0.000653716 0.000000001 0.000444296 13 8 -0.000018972 0.000000013 0.000106945 14 6 -0.000259639 -0.000006727 -0.000330619 15 1 -0.000028795 -0.000000208 -0.000033764 16 1 -0.000021948 -0.000000474 -0.000029085 17 6 -0.000259652 0.000006724 -0.000330643 18 1 -0.000021940 0.000000473 -0.000029078 19 1 -0.000028803 0.000000211 -0.000033779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 RMS 0.000188086 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 = 0.006553399 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74838 # 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 -0.869180 0.744102 -0.922428 2 6 0 -0.869180 -0.744103 -0.922428 3 6 0 -1.929949 -1.416475 -0.152409 4 6 0 -2.869016 -0.729155 0.525334 5 6 0 -2.869016 0.729155 0.525334 6 6 0 -1.929949 1.416474 -0.152410 7 1 0 -1.917681 -2.506622 -0.160990 8 1 0 -3.652672 -1.229034 1.093131 9 1 0 -3.652672 1.229035 1.093130 10 1 0 -1.917681 2.506622 -0.160991 11 16 0 2.047981 -0.000003 0.760750 12 8 0 1.768691 0.000004 2.137208 13 8 0 3.159042 0.000003 -0.100945 14 6 0 0.047793 1.470844 -1.583140 15 1 0 0.846239 1.042666 -2.173206 16 1 0 0.056441 2.550896 -1.591350 17 6 0 0.047791 -1.470845 -1.583141 18 1 0 0.056439 -2.550897 -1.591350 19 1 0 0.846237 -1.042668 -2.173208 --------------------------------------------------------------------- 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 H 3.499478 2.187605 1.090250 2.129664 3.441850 8 H 3.962773 3.470657 2.134075 1.089214 2.184265 9 H 3.470657 3.962773 3.393797 2.184265 1.089214 10 H 2.187605 3.499478 3.923125 3.441850 2.129664 11 S 3.449146 3.449146 4.320206 4.976339 4.976340 12 O 4.107727 4.107728 4.574789 4.963682 4.963681 13 O 4.177929 4.177931 5.282697 6.104211 6.104210 14 C 1.343701 2.486638 3.780881 4.218226 3.674716 15 H 2.143886 2.774825 4.223531 4.921849 4.602557 16 H 2.137460 3.487298 4.664368 4.878257 4.044427 17 C 2.486638 1.343701 2.441599 3.674716 4.218226 18 H 3.487298 2.137460 2.702445 4.044427 4.878257 19 H 2.774824 2.143886 3.454066 4.602557 4.921849 6 7 8 9 10 6 C 0.000000 7 H 3.923125 0.000000 8 H 3.393797 2.493039 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090250 5.013243 4.305594 2.493039 0.000000 11 S 4.320208 4.781132 5.841099 5.841100 4.781135 12 O 4.574787 5.015399 5.656131 5.656129 5.015396 13 O 5.282695 5.662146 7.023945 7.023943 5.662143 14 C 2.441599 4.658952 5.305205 4.573219 2.637883 15 H 3.454066 4.928054 6.005812 5.562723 3.719063 16 H 2.702444 5.614408 5.937325 4.765634 2.438246 17 C 3.780881 2.637883 4.573219 5.305205 4.658952 18 H 4.664368 2.438246 4.765634 5.937325 5.614408 19 H 4.223531 3.719063 5.562723 6.005812 4.928054 11 12 13 14 15 11 S 0.000000 12 O 1.404506 0.000000 13 O 1.406050 2.634844 0.000000 14 C 3.414376 4.354980 3.747018 0.000000 15 H 3.337581 4.529650 3.275740 1.081218 0.000000 16 H 4.000711 4.831252 4.284214 1.080118 1.799193 17 C 3.414376 4.354984 3.747023 2.941689 2.702487 18 H 4.000710 4.831257 4.284221 4.021759 3.725055 19 H 3.337582 4.529655 3.275745 2.702487 2.085334 16 17 18 19 16 H 0.000000 17 C 4.021759 0.000000 18 H 5.101793 1.080118 0.000000 19 H 3.725055 1.081218 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853554 0.5909177 0.5735087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280013189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778061154E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-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= 54 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 -0.000165781 0.000004554 -0.000210567 2 6 -0.000165798 -0.000004556 -0.000210593 3 6 -0.000080071 0.000006740 -0.000085070 4 6 0.000013952 -0.000004206 0.000027716 5 6 0.000013943 0.000004207 0.000027698 6 6 -0.000080068 -0.000006741 -0.000085051 7 1 -0.000007013 0.000000711 -0.000007994 8 1 0.000009762 0.000000982 0.000008240 9 1 0.000009761 -0.000000981 0.000008240 10 1 -0.000007009 -0.000000711 -0.000007986 11 16 0.000442520 -0.000000019 0.000759137 12 8 0.000636171 0.000000016 0.000423788 13 8 -0.000025332 0.000000004 0.000101224 14 6 -0.000248833 -0.000006516 -0.000314697 15 1 -0.000027690 -0.000000164 -0.000032079 16 1 -0.000020999 -0.000000456 -0.000027626 17 6 -0.000248826 0.000006519 -0.000314682 18 1 -0.000021006 0.000000456 -0.000027634 19 1 -0.000027683 0.000000161 -0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759137 RMS 0.000181073 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 = 0.006905454 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99269 # 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 -0.874608 0.744089 -0.929261 2 6 0 -0.874608 -0.744090 -0.929261 3 6 0 -1.932479 -1.416465 -0.155256 4 6 0 -2.868769 -0.729155 0.526329 5 6 0 -2.868769 0.729156 0.526330 6 6 0 -1.932478 1.416465 -0.155256 7 1 0 -1.920411 -2.506610 -0.164124 8 1 0 -3.650195 -1.229028 1.097187 9 1 0 -3.650194 1.229028 1.097188 10 1 0 -1.920409 2.506609 -0.164123 11 16 0 2.053285 -0.000003 0.769870 12 8 0 1.784141 0.000004 2.148396 13 8 0 3.158811 0.000003 -0.098940 14 6 0 0.039819 1.470786 -1.593508 15 1 0 0.836390 1.042378 -2.185927 16 1 0 0.048392 2.550817 -1.602046 17 6 0 0.039818 -1.470787 -1.593508 18 1 0 0.048390 -2.550818 -1.602047 19 1 0 0.836390 -1.042380 -2.185927 --------------------------------------------------------------------- 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 2.438214 1.346697 7 H 3.499454 2.187605 1.090248 2.129660 3.441844 8 H 3.962772 3.470668 2.134079 1.089209 2.184259 9 H 3.470668 3.962772 3.393788 2.184259 1.089209 10 H 2.187605 3.499454 3.923103 3.441844 2.129660 11 S 3.466017 3.466017 4.329958 4.981726 4.981726 12 O 4.134559 4.134562 4.596353 4.981199 4.981197 13 O 4.184682 4.184684 5.284959 6.103635 6.103633 14 C 1.343685 2.486579 3.780839 4.218215 3.674726 15 H 2.143759 2.774562 4.223289 4.921674 4.602461 16 H 2.137483 3.487259 4.664373 4.878322 4.044534 17 C 2.486579 1.343685 2.441613 3.674726 4.218215 18 H 3.487259 2.137483 2.702554 4.044534 4.878322 19 H 2.774562 2.143759 3.454012 4.602461 4.921674 6 7 8 9 10 6 C 0.000000 7 H 3.923103 0.000000 8 H 3.393788 2.493045 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090248 5.013219 4.305583 2.493045 0.000000 11 S 4.329959 4.790165 5.843571 5.843571 4.790166 12 O 4.596349 5.035332 5.669882 5.669879 5.035325 13 O 5.284956 5.664438 7.021666 7.021664 5.664433 14 C 2.441614 4.658897 5.305190 4.573236 2.637909 15 H 3.454012 4.927774 6.005628 5.562654 3.719087 16 H 2.702555 5.614389 5.937392 4.765766 2.438391 17 C 3.780839 2.637909 4.573236 5.305190 4.658897 18 H 4.664373 2.438391 4.765765 5.937392 5.614389 19 H 4.223289 3.719087 5.562654 6.005628 4.927774 11 12 13 14 15 11 S 0.000000 12 O 1.404555 0.000000 13 O 1.406064 2.634433 0.000000 14 C 3.435523 4.382660 3.758330 0.000000 15 H 3.362161 4.557536 3.291762 1.081212 0.000000 16 H 4.018988 4.856469 4.294262 1.080098 1.799234 17 C 3.435522 4.382664 3.758334 2.941573 2.702127 18 H 4.018987 4.856475 4.294268 4.021622 3.724637 19 H 3.362160 4.557538 3.291765 2.702127 2.084758 16 17 18 19 16 H 0.000000 17 C 4.021622 0.000000 18 H 5.101634 1.080098 0.000000 19 H 3.724637 1.081212 1.799234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776897 0.5890730 0.5706219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565042105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567960772E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 54 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 -0.000158892 0.000004441 -0.000200881 2 6 -0.000158878 -0.000004440 -0.000200858 3 6 -0.000077362 0.000006554 -0.000082250 4 6 0.000012231 -0.000004088 0.000023844 5 6 0.000012240 0.000004086 0.000023862 6 6 -0.000077362 -0.000006554 -0.000082265 7 1 -0.000006762 0.000000692 -0.000007703 8 1 0.000009249 0.000000953 0.000007506 9 1 0.000009249 -0.000000954 0.000007505 10 1 -0.000006766 -0.000000692 -0.000007711 11 16 0.000425488 -0.000000008 0.000731055 12 8 0.000618317 -0.000000002 0.000403159 13 8 -0.000031776 0.000000011 0.000095551 14 6 -0.000237885 -0.000006296 -0.000298816 15 1 -0.000026538 -0.000000119 -0.000030375 16 1 -0.000020057 -0.000000439 -0.000026200 17 6 -0.000237897 0.000006293 -0.000298838 18 1 -0.000020050 0.000000439 -0.000026194 19 1 -0.000026546 0.000000122 -0.000030390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731055 RMS 0.000174041 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 = 0.007302345 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23699 # 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 -0.880030 0.744076 -0.936052 2 6 0 -0.880030 -0.744076 -0.936053 3 6 0 -1.935026 -1.416455 -0.158126 4 6 0 -2.868566 -0.729156 0.527234 5 6 0 -2.868565 0.729156 0.527233 6 6 0 -1.935026 1.416455 -0.158127 7 1 0 -1.923156 -2.506598 -0.167274 8 1 0 -3.647782 -1.229022 1.101099 9 1 0 -3.647782 1.229022 1.101098 10 1 0 -1.923155 2.506597 -0.167276 11 16 0 2.058587 -0.000003 0.779010 12 8 0 1.799785 0.000004 2.159567 13 8 0 3.158421 0.000004 -0.097021 14 6 0 0.031881 1.470729 -1.603768 15 1 0 0.826584 1.042101 -2.198523 16 1 0 0.040383 2.550739 -1.612614 17 6 0 0.031879 -1.470730 -1.603770 18 1 0 0.040381 -2.550740 -1.612616 19 1 0 0.826582 -1.042103 -2.198525 --------------------------------------------------------------------- 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 H 3.499430 2.187604 1.090245 2.129658 3.441837 8 H 3.962771 3.470678 2.134083 1.089204 2.184252 9 H 3.470678 3.962771 3.393778 2.184252 1.089204 10 H 2.187604 3.499430 3.923081 3.441837 2.129658 11 S 3.482895 3.482894 4.339759 4.987172 4.987173 12 O 4.161479 4.161481 4.618103 4.998968 4.998967 13 O 4.191265 4.191267 5.287088 6.102945 6.102944 14 C 1.343670 2.486521 3.780798 4.218205 3.674736 15 H 2.143637 2.774309 4.223057 4.921507 4.602370 16 H 2.137505 3.487220 4.664376 4.878385 4.044638 17 C 2.486521 1.343670 2.441628 3.674736 4.218205 18 H 3.487220 2.137505 2.702661 4.044638 4.878385 19 H 2.774309 2.143637 3.453961 4.602370 4.921507 6 7 8 9 10 6 C 0.000000 7 H 3.923081 0.000000 8 H 3.393778 2.493052 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090245 5.013195 4.305573 2.493052 0.000000 11 S 4.339760 4.799244 5.846099 5.846100 4.799247 12 O 4.618100 5.055446 5.683911 5.683909 5.055442 13 O 5.287085 5.666605 7.019287 7.019286 5.666601 14 C 2.441628 4.658842 5.305174 4.573253 2.637935 15 H 3.453961 4.927504 6.005452 5.562588 3.719110 16 H 2.702661 5.614369 5.937456 4.765892 2.438531 17 C 3.780798 2.637935 4.573253 5.305174 4.658842 18 H 4.664376 2.438531 4.765892 5.937456 5.614369 19 H 4.223057 3.719110 5.562588 6.005452 4.927504 11 12 13 14 15 11 S 0.000000 12 O 1.404606 0.000000 13 O 1.406082 2.634024 0.000000 14 C 3.456620 4.410353 3.769426 0.000000 15 H 3.386667 4.585416 3.307528 1.081207 0.000000 16 H 4.037239 4.881711 4.304118 1.080080 1.799274 17 C 3.456620 4.410358 3.769432 2.941459 2.701779 18 H 4.037237 4.881717 4.304126 4.021488 3.724233 19 H 3.386668 4.585420 3.307534 2.701779 2.084204 16 17 18 19 16 H 0.000000 17 C 4.021488 0.000000 18 H 5.101479 1.080080 0.000000 19 H 3.724233 1.081207 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702090 0.5872074 0.5677498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875576329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325121881E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 54 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 -0.000151890 0.000004332 -0.000191132 2 6 -0.000151905 -0.000004334 -0.000191156 3 6 -0.000074645 0.000006363 -0.000079443 4 6 0.000010523 -0.000003972 0.000020130 5 6 0.000010515 0.000003973 0.000020115 6 6 -0.000074643 -0.000006363 -0.000079426 7 1 -0.000006519 0.000000673 -0.000007428 8 1 0.000008730 0.000000926 0.000006791 9 1 0.000008730 -0.000000926 0.000006793 10 1 -0.000006515 -0.000000673 -0.000007420 11 16 0.000408346 -0.000000010 0.000702861 12 8 0.000600147 0.000000011 0.000382385 13 8 -0.000038292 -0.000000001 0.000089927 14 6 -0.000226829 -0.000006068 -0.000283030 15 1 -0.000025370 -0.000000083 -0.000028705 16 1 -0.000019096 -0.000000421 -0.000024774 17 6 -0.000226823 0.000006072 -0.000283015 18 1 -0.000019103 0.000000421 -0.000024782 19 1 -0.000025363 0.000000081 -0.000028691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702861 RMS 0.000166985 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 = 0.007754205 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48130 # 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 -0.885441 0.744062 -0.942798 2 6 0 -0.885442 -0.744063 -0.942799 3 6 0 -1.937594 -1.416446 -0.161023 4 6 0 -2.868411 -0.729156 0.528042 5 6 0 -2.868410 0.729156 0.528042 6 6 0 -1.937593 1.416445 -0.161022 7 1 0 -1.925921 -2.506586 -0.170447 8 1 0 -3.645442 -1.229015 1.104857 9 1 0 -3.645441 1.229016 1.104857 10 1 0 -1.925918 2.506585 -0.170446 11 16 0 2.063884 -0.000003 0.788172 12 8 0 1.815635 0.000004 2.170720 13 8 0 3.157858 0.000004 -0.095196 14 6 0 0.023983 1.470672 -1.613915 15 1 0 0.816828 1.041833 -2.210984 16 1 0 0.032421 2.550663 -1.623050 17 6 0 0.023982 -1.470674 -1.613916 18 1 0 0.032419 -2.550664 -1.623051 19 1 0 0.816827 -1.041835 -2.210984 --------------------------------------------------------------------- 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 H 3.499405 2.187603 1.090243 2.129655 3.441830 8 H 3.962768 3.470688 2.134087 1.089199 2.184246 9 H 3.470688 3.962768 3.393768 2.184246 1.089199 10 H 2.187603 3.499405 3.923060 3.441830 2.129655 11 S 3.499773 3.499773 4.349610 4.992681 4.992681 12 O 4.188488 4.188490 4.640052 5.017006 5.017004 13 O 4.197657 4.197659 5.289074 6.102132 6.102131 14 C 1.343656 2.486464 3.780758 4.218194 3.674747 15 H 2.143522 2.774066 4.222833 4.921346 4.602283 16 H 2.137526 3.487181 4.664379 4.878445 4.044738 17 C 2.486464 1.343656 2.441643 3.674747 4.218194 18 H 3.487181 2.137526 2.702763 4.044738 4.878445 19 H 2.774066 2.143521 3.453913 4.602283 4.921346 6 7 8 9 10 6 C 0.000000 7 H 3.923060 0.000000 8 H 3.393768 2.493058 0.000000 9 H 2.134087 4.305563 2.458032 0.000000 10 H 1.090243 5.013171 4.305563 2.493058 0.000000 11 S 4.349611 4.808373 5.848690 5.848690 4.808373 12 O 4.640048 5.075755 5.698238 5.698235 5.075748 13 O 5.289070 5.668638 7.016802 7.016800 5.668633 14 C 2.441643 4.658788 5.305160 4.573270 2.637960 15 H 3.453913 4.927245 6.005282 5.562526 3.719133 16 H 2.702763 5.614349 5.937518 4.766015 2.438667 17 C 3.780758 2.637960 4.573270 5.305160 4.658788 18 H 4.664379 2.438667 4.766015 5.937518 5.614349 19 H 4.222833 3.719133 5.562526 6.005282 4.927245 11 12 13 14 15 11 S 0.000000 12 O 1.404659 0.000000 13 O 1.406101 2.633617 0.000000 14 C 3.477658 4.438056 3.780285 0.000000 15 H 3.411086 4.613280 3.323009 1.081202 0.000000 16 H 4.055456 4.906974 4.313763 1.080062 1.799313 17 C 3.477657 4.438061 3.780289 2.941346 2.701442 18 H 4.055455 4.906981 4.313770 4.021355 3.723842 19 H 3.411085 4.613282 3.323013 2.701442 2.083668 16 17 18 19 16 H 0.000000 17 C 4.021355 0.000000 18 H 5.101326 1.080062 0.000000 19 H 3.723842 1.081202 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629153 0.5853213 0.5648931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212480450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049448755E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000144845 0.000004212 -0.000181424 2 6 -0.000144832 -0.000004211 -0.000181404 3 6 -0.000071905 0.000006165 -0.000076567 4 6 0.000008773 -0.000003855 0.000016501 5 6 0.000008779 0.000003853 0.000016515 6 6 -0.000071905 -0.000006165 -0.000076581 7 1 -0.000006267 0.000000652 -0.000007135 8 1 0.000008206 0.000000895 0.000006096 9 1 0.000008205 -0.000000895 0.000006094 10 1 -0.000006271 -0.000000652 -0.000007142 11 16 0.000391167 -0.000000012 0.000674562 12 8 0.000581651 0.000000003 0.000361448 13 8 -0.000044879 0.000000010 0.000084362 14 6 -0.000215629 -0.000005831 -0.000267254 15 1 -0.000024161 -0.000000046 -0.000027019 16 1 -0.000018142 -0.000000405 -0.000023375 17 6 -0.000215641 0.000005827 -0.000267276 18 1 -0.000018135 0.000000405 -0.000023367 19 1 -0.000024169 0.000000049 -0.000027034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674562 RMS 0.000159908 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 = 0.008271618 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72560 # 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 -0.890841 0.744049 -0.949496 2 6 0 -0.890841 -0.744050 -0.949496 3 6 0 -1.940183 -1.416436 -0.163945 4 6 0 -2.868308 -0.729156 0.528750 5 6 0 -2.868308 0.729156 0.528750 6 6 0 -1.940182 1.416436 -0.163946 7 1 0 -1.928704 -2.506573 -0.173639 8 1 0 -3.643183 -1.229009 1.108455 9 1 0 -3.643183 1.229010 1.108455 10 1 0 -1.928703 2.506573 -0.173640 11 16 0 2.069176 -0.000003 0.797357 12 8 0 1.831703 0.000004 2.181851 13 8 0 3.157107 0.000004 -0.093477 14 6 0 0.016133 1.470617 -1.623940 15 1 0 0.807138 1.041575 -2.223293 16 1 0 0.024513 2.550588 -1.633346 17 6 0 0.016131 -1.470618 -1.623941 18 1 0 0.024510 -2.550589 -1.633348 19 1 0 0.807135 -1.041576 -2.223295 --------------------------------------------------------------------- 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 2.875052 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 H 3.499380 2.187602 1.090241 2.129653 3.441824 8 H 3.962765 3.470697 2.134091 1.089193 2.184239 9 H 3.470697 3.962765 3.393758 2.184239 1.089193 10 H 2.187602 3.499380 3.923038 3.441824 2.129653 11 S 3.516647 3.516647 4.359512 4.998257 4.998257 12 O 4.215588 4.215590 4.662209 5.035328 5.035327 13 O 4.203838 4.203840 5.290901 6.101186 6.101185 14 C 1.343643 2.486408 3.780718 4.218184 3.674757 15 H 2.143411 2.773832 4.222618 4.921192 4.602201 16 H 2.137547 3.487142 4.664381 4.878503 4.044835 17 C 2.486408 1.343643 2.441657 3.674757 4.218184 18 H 3.487142 2.137547 2.702862 4.044835 4.878503 19 H 2.773832 2.143411 3.453867 4.602201 4.921192 6 7 8 9 10 6 C 0.000000 7 H 3.923038 0.000000 8 H 3.393758 2.493065 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090241 5.013147 4.305553 2.493065 0.000000 11 S 4.359514 4.817548 5.851349 5.851351 4.817551 12 O 4.662206 5.096266 5.712883 5.712882 5.096262 13 O 5.290898 5.670523 7.014204 7.014203 5.670519 14 C 2.441657 4.658735 5.305145 4.573286 2.637985 15 H 3.453867 4.926994 6.005119 5.562466 3.719157 16 H 2.702862 5.614328 5.937577 4.766134 2.438797 17 C 3.780718 2.637985 4.573286 5.305145 4.658735 18 H 4.664381 2.438797 4.766134 5.937577 5.614328 19 H 4.222618 3.719157 5.562466 6.005119 4.926994 11 12 13 14 15 11 S 0.000000 12 O 1.404713 0.000000 13 O 1.406121 2.633213 0.000000 14 C 3.498627 4.465764 3.790876 0.000000 15 H 3.435397 4.641110 3.338165 1.081198 0.000000 16 H 4.073633 4.932256 4.323173 1.080045 1.799350 17 C 3.498627 4.465769 3.790881 2.941235 2.701116 18 H 4.073632 4.932263 4.323181 4.021226 3.723464 19 H 3.435399 4.641115 3.338171 2.701116 2.083151 16 17 18 19 16 H 0.000000 17 C 4.021226 0.000000 18 H 5.101177 1.080045 0.000000 19 H 3.723464 1.081198 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558111 0.5834148 0.5620525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576667289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740880369E-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=6.51D-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= 54 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 -0.000137699 0.000004079 -0.000171659 2 6 -0.000137714 -0.000004081 -0.000171683 3 6 -0.000069157 0.000005951 -0.000073688 4 6 0.000007002 -0.000003727 0.000013010 5 6 0.000006996 0.000003728 0.000012997 6 6 -0.000069156 -0.000005951 -0.000073673 7 1 -0.000006023 0.000000630 -0.000006857 8 1 0.000007668 0.000000864 0.000005414 9 1 0.000007668 -0.000000864 0.000005416 10 1 -0.000006019 -0.000000631 -0.000006849 11 16 0.000374007 -0.000000012 0.000646169 12 8 0.000562854 0.000000012 0.000340356 13 8 -0.000051515 0.000000000 0.000078889 14 6 -0.000204350 -0.000005575 -0.000251588 15 1 -0.000022941 -0.000000017 -0.000025371 16 1 -0.000017168 -0.000000387 -0.000021973 17 6 -0.000204343 0.000005578 -0.000251573 18 1 -0.000017176 0.000000387 -0.000021980 19 1 -0.000022934 0.000000013 -0.000025358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646169 RMS 0.000152821 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 = 0.008865135 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96990 # 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 -0.896223 0.744035 -0.956139 2 6 0 -0.896223 -0.744036 -0.956139 3 6 0 -1.942795 -1.416427 -0.166896 4 6 0 -2.868267 -0.729155 0.529352 5 6 0 -2.868266 0.729156 0.529352 6 6 0 -1.942794 1.416426 -0.166895 7 1 0 -1.931511 -2.506561 -0.176856 8 1 0 -3.641017 -1.229003 1.111882 9 1 0 -3.641016 1.229004 1.111882 10 1 0 -1.931508 2.506561 -0.176854 11 16 0 2.074462 -0.000003 0.806566 12 8 0 1.848003 0.000005 2.192961 13 8 0 3.156150 0.000004 -0.091872 14 6 0 0.008338 1.470563 -1.633835 15 1 0 0.797523 1.041325 -2.235438 16 1 0 0.016664 2.550515 -1.643496 17 6 0 0.008337 -1.470564 -1.633835 18 1 0 0.016662 -2.550517 -1.643498 19 1 0 0.797522 -1.041327 -2.235438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 H 3.499354 2.187601 1.090239 2.129651 3.441817 8 H 3.962762 3.470705 2.134094 1.089188 2.184232 9 H 3.470705 3.962762 3.393749 2.184232 1.089188 10 H 2.187601 3.499354 3.923017 3.441817 2.129651 11 S 3.533510 3.533510 4.369467 5.003907 5.003907 12 O 4.242781 4.242783 4.684587 5.053956 5.053954 13 O 4.209782 4.209784 5.292555 6.100098 6.100096 14 C 1.343631 2.486353 3.780679 4.218174 3.674768 15 H 2.143306 2.773607 4.222410 4.921045 4.602122 16 H 2.137567 3.487104 4.664382 4.878559 4.044929 17 C 2.486353 1.343631 2.441671 3.674768 4.218174 18 H 3.487104 2.137567 2.702958 4.044929 4.878559 19 H 2.773607 2.143306 3.453825 4.602122 4.921045 6 7 8 9 10 6 C 0.000000 7 H 3.923017 0.000000 8 H 3.393749 2.493072 0.000000 9 H 2.134094 4.305543 2.458007 0.000000 10 H 1.090239 5.013123 4.305543 2.493072 0.000000 11 S 4.369467 4.826777 5.854089 5.854090 4.826777 12 O 4.684582 5.116994 5.727873 5.727870 5.116987 13 O 5.292552 5.672247 7.011487 7.011485 5.672241 14 C 2.441671 4.658682 5.305130 4.573303 2.638009 15 H 3.453825 4.926752 6.004962 5.562410 3.719180 16 H 2.702958 5.614307 5.937634 4.766249 2.438923 17 C 3.780679 2.638009 4.573303 5.305130 4.658682 18 H 4.664382 2.438923 4.766249 5.937634 5.614307 19 H 4.222410 3.719180 5.562410 6.004962 4.926752 11 12 13 14 15 11 S 0.000000 12 O 1.404768 0.000000 13 O 1.406143 2.632814 0.000000 14 C 3.519515 4.493470 3.801172 0.000000 15 H 3.459585 4.668894 3.352960 1.081195 0.000000 16 H 4.091758 4.957551 4.332322 1.080028 1.799386 17 C 3.519514 4.493475 3.801177 2.941126 2.700801 18 H 4.091757 4.957558 4.332330 4.021100 3.723099 19 H 3.459584 4.668897 3.352964 2.700801 2.082652 16 17 18 19 16 H 0.000000 17 C 4.021100 0.000000 18 H 5.101032 1.080028 0.000000 19 H 3.723099 1.081195 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488996 0.5814881 0.5592289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969152665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399410730E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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= 54 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=6.14D-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 -0.000130535 0.000003941 -0.000161945 2 6 -0.000130522 -0.000003940 -0.000161924 3 6 -0.000066398 0.000005726 -0.000070748 4 6 0.000005171 -0.000003597 0.000009599 5 6 0.000005178 0.000003596 0.000009612 6 6 -0.000066396 -0.000005727 -0.000070759 7 1 -0.000005770 0.000000608 -0.000006561 8 1 0.000007119 0.000000829 0.000004755 9 1 0.000007119 -0.000000829 0.000004753 10 1 -0.000005775 -0.000000607 -0.000006569 11 16 0.000356915 -0.000000012 0.000617710 12 8 0.000543806 0.000000001 0.000319123 13 8 -0.000058168 0.000000012 0.000073567 14 6 -0.000192971 -0.000005314 -0.000235978 15 1 -0.000021687 0.000000017 -0.000023713 16 1 -0.000016207 -0.000000369 -0.000020600 17 6 -0.000192984 0.000005311 -0.000236000 18 1 -0.000016200 0.000000369 -0.000020595 19 1 -0.000021694 -0.000000013 -0.000023726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617710 RMS 0.000145740 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 = 0.009551680 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21421 # 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 -0.901584 0.744022 -0.962723 2 6 0 -0.901585 -0.744022 -0.962724 3 6 0 -1.945431 -1.416417 -0.169875 4 6 0 -2.868293 -0.729155 0.529841 5 6 0 -2.868293 0.729155 0.529840 6 6 0 -1.945431 1.416417 -0.169876 7 1 0 -1.934339 -2.506549 -0.180094 8 1 0 -3.638954 -1.228997 1.115126 9 1 0 -3.638954 1.228997 1.115125 10 1 0 -1.934339 2.506549 -0.180095 11 16 0 2.079741 -0.000004 0.815800 12 8 0 1.864549 0.000005 2.204045 13 8 0 3.154969 0.000004 -0.090395 14 6 0 0.000609 1.470510 -1.643588 15 1 0 0.788001 1.041084 -2.247397 16 1 0 0.008885 2.550445 -1.653491 17 6 0 0.000607 -1.470511 -1.643590 18 1 0 0.008882 -2.550446 -1.653493 19 1 0 0.787999 -1.041085 -2.247400 --------------------------------------------------------------------- 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 1.346701 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 H 3.499329 2.187600 1.090237 2.129649 3.441811 8 H 3.962758 3.470713 2.134098 1.089183 2.184225 9 H 3.470713 3.962758 3.393739 2.184225 1.089183 10 H 2.187600 3.499329 3.922995 3.441811 2.129649 11 S 3.550354 3.550354 4.379474 5.009638 5.009639 12 O 4.270068 4.270070 4.707197 5.072912 5.072910 13 O 4.215465 4.215467 5.294021 6.098857 6.098855 14 C 1.343620 2.486299 3.780641 4.218165 3.674778 15 H 2.143206 2.773390 4.222211 4.920903 4.602047 16 H 2.137587 3.487066 4.664382 4.878613 4.045019 17 C 2.486299 1.343620 2.441685 3.674778 4.218165 18 H 3.487066 2.137587 2.703051 4.045019 4.878613 19 H 2.773390 2.143206 3.453784 4.602047 4.920902 6 7 8 9 10 6 C 0.000000 7 H 3.922995 0.000000 8 H 3.393739 2.493079 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090237 5.013098 4.305533 2.493079 0.000000 11 S 4.379476 4.836054 5.856918 5.856919 4.836057 12 O 4.707194 5.137946 5.743234 5.743232 5.137941 13 O 5.294018 5.673792 7.008645 7.008644 5.673788 14 C 2.441685 4.658630 5.305116 4.573318 2.638032 15 H 3.453784 4.926518 6.004811 5.562355 3.719202 16 H 2.703051 5.614286 5.937688 4.766360 2.439045 17 C 3.780641 2.638032 4.573319 5.305116 4.658630 18 H 4.664382 2.439045 4.766360 5.937688 5.614286 19 H 4.222210 3.719202 5.562355 6.004811 4.926518 11 12 13 14 15 11 S 0.000000 12 O 1.404825 0.000000 13 O 1.406167 2.632421 0.000000 14 C 3.540309 4.521166 3.811139 0.000000 15 H 3.483623 4.696609 3.367349 1.081193 0.000000 16 H 4.109821 4.982853 4.341182 1.080012 1.799422 17 C 3.540309 4.521172 3.811146 2.941020 2.700496 18 H 4.109820 4.982861 4.341191 4.020976 3.722746 19 H 3.483625 4.696615 3.367356 2.700496 2.082169 16 17 18 19 16 H 0.000000 17 C 4.020976 0.000000 18 H 5.100891 1.080012 0.000000 19 H 3.722746 1.081193 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421848 0.5795412 0.5564230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391052436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025115894E-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=6.53D-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= 54 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 -0.000123319 0.000003791 -0.000152227 2 6 -0.000123332 -0.000003792 -0.000152250 3 6 -0.000063638 0.000005484 -0.000067813 4 6 0.000003301 -0.000003443 0.000006335 5 6 0.000003296 0.000003443 0.000006324 6 6 -0.000063640 -0.000005484 -0.000067801 7 1 -0.000005527 0.000000583 -0.000006279 8 1 0.000006559 0.000000792 0.000004113 9 1 0.000006559 -0.000000792 0.000004116 10 1 -0.000005523 -0.000000583 -0.000006272 11 16 0.000339999 -0.000000014 0.000589264 12 8 0.000524532 0.000000013 0.000297768 13 8 -0.000064813 0.000000001 0.000068429 14 6 -0.000181572 -0.000005034 -0.000220536 15 1 -0.000020428 0.000000040 -0.000022097 16 1 -0.000015229 -0.000000351 -0.000019230 17 6 -0.000181567 0.000005039 -0.000220522 18 1 -0.000015236 0.000000351 -0.000019237 19 1 -0.000020422 -0.000000043 -0.000022085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589264 RMS 0.000138686 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 = 0.010347855 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45851 # 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 -0.906920 0.744008 -0.969242 2 6 0 -0.906921 -0.744009 -0.969243 3 6 0 -1.948097 -1.416408 -0.172886 4 6 0 -2.868396 -0.729155 0.530207 5 6 0 -2.868396 0.729155 0.530208 6 6 0 -1.948095 1.416407 -0.172885 7 1 0 -1.937196 -2.506537 -0.183360 8 1 0 -3.637010 -1.228991 1.118173 9 1 0 -3.637009 1.228991 1.118173 10 1 0 -1.937194 2.506537 -0.183358 11 16 0 2.085011 -0.000004 0.825059 12 8 0 1.881358 0.000005 2.215101 13 8 0 3.153545 0.000004 -0.089057 14 6 0 -0.007047 1.470458 -1.653189 15 1 0 0.778585 1.040851 -2.259155 16 1 0 0.001183 2.550376 -1.663319 17 6 0 -0.007049 -1.470459 -1.653190 18 1 0 0.001180 -2.550378 -1.663322 19 1 0 0.778584 -1.040853 -2.259156 --------------------------------------------------------------------- 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 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 H 3.499304 2.187598 1.090234 2.129648 3.441804 8 H 3.962754 3.470720 2.134101 1.089177 2.184217 9 H 3.470720 3.962754 3.393729 2.184217 1.089177 10 H 2.187598 3.499304 3.922974 3.441804 2.129648 11 S 3.567172 3.567172 4.389539 5.015460 5.015461 12 O 4.297449 4.297452 4.730056 5.092220 5.092218 13 O 4.220858 4.220860 5.295281 6.097453 6.097452 14 C 1.343609 2.486246 3.780604 4.218155 3.674788 15 H 2.143110 2.773180 4.222018 4.920766 4.601975 16 H 2.137606 3.487029 4.664382 4.878665 4.045107 17 C 2.486246 1.343609 2.441698 3.674788 4.218155 18 H 3.487029 2.137606 2.703140 4.045107 4.878665 19 H 2.773180 2.143110 3.453745 4.601975 4.920766 6 7 8 9 10 6 C 0.000000 7 H 3.922974 0.000000 8 H 3.393729 2.493087 0.000000 9 H 2.134101 4.305523 2.457981 0.000000 10 H 1.090234 5.013074 4.305523 2.493087 0.000000 11 S 4.389540 4.845386 5.859851 5.859851 4.845388 12 O 4.730051 5.159140 5.758998 5.758995 5.159132 13 O 5.295277 5.675146 7.005674 7.005672 5.675140 14 C 2.441698 4.658580 5.305101 4.573334 2.638054 15 H 3.453745 4.926293 6.004666 5.562304 3.719224 16 H 2.703140 5.614265 5.937741 4.766467 2.439162 17 C 3.780604 2.638054 4.573334 5.305101 4.658580 18 H 4.664382 2.439162 4.766467 5.937741 5.614265 19 H 4.222018 3.719224 5.562304 6.004666 4.926293 11 12 13 14 15 11 S 0.000000 12 O 1.404882 0.000000 13 O 1.406191 2.632035 0.000000 14 C 3.560994 4.548843 3.820744 0.000000 15 H 3.507493 4.724239 3.381290 1.081192 0.000000 16 H 4.127809 5.008153 4.349722 1.079997 1.799456 17 C 3.560993 4.548848 3.820749 2.940917 2.700203 18 H 4.127807 5.008162 4.349731 4.020857 3.722405 19 H 3.507492 4.724243 3.381294 2.700202 2.081704 16 17 18 19 16 H 0.000000 17 C 4.020857 0.000000 18 H 5.100754 1.079997 0.000000 19 H 3.722405 1.081192 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356716 0.5775741 0.5536355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843623093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618170244E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000116137 0.000003626 -0.000142603 2 6 -0.000116124 -0.000003625 -0.000142583 3 6 -0.000060888 0.000005227 -0.000064844 4 6 0.000001369 -0.000003291 0.000003167 5 6 0.000001374 0.000003290 0.000003179 6 6 -0.000060887 -0.000005228 -0.000064855 7 1 -0.000005277 0.000000556 -0.000005981 8 1 0.000005987 0.000000754 0.000003501 9 1 0.000005987 -0.000000754 0.000003499 10 1 -0.000005280 -0.000000555 -0.000005988 11 16 0.000323339 -0.000000013 0.000560893 12 8 0.000505094 0.000000004 0.000276313 13 8 -0.000071422 0.000000011 0.000063545 14 6 -0.000170147 -0.000004744 -0.000205230 15 1 -0.000019144 0.000000064 -0.000020483 16 1 -0.000014270 -0.000000331 -0.000017893 17 6 -0.000170159 0.000004741 -0.000205252 18 1 -0.000014264 0.000000331 -0.000017888 19 1 -0.000019151 -0.000000061 -0.000020495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560893 RMS 0.000131682 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 = 0.011280368 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70281 # 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 -0.912225 0.743994 -0.975688 2 6 0 -0.912226 -0.743995 -0.975689 3 6 0 -1.950792 -1.416398 -0.175927 4 6 0 -2.868586 -0.729154 0.530444 5 6 0 -2.868586 0.729154 0.530444 6 6 0 -1.950791 1.416398 -0.175927 7 1 0 -1.940079 -2.506525 -0.186649 8 1 0 -3.635201 -1.228984 1.121009 9 1 0 -3.635201 1.228985 1.121008 10 1 0 -1.940079 2.506525 -0.186650 11 16 0 2.090272 -0.000004 0.834342 12 8 0 1.898445 0.000005 2.226124 13 8 0 3.151857 0.000005 -0.087873 14 6 0 -0.014617 1.470408 -1.662623 15 1 0 0.769296 1.040627 -2.270688 16 1 0 -0.006430 2.550310 -1.672969 17 6 0 -0.014619 -1.470410 -1.662625 18 1 0 -0.006433 -2.550311 -1.672972 19 1 0 0.769293 -1.040628 -2.270691 --------------------------------------------------------------------- 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 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 H 3.499278 2.187596 1.090232 2.129647 3.441797 8 H 3.962749 3.470727 2.134104 1.089171 2.184209 9 H 3.470727 3.962749 3.393718 2.184209 1.089171 10 H 2.187596 3.499278 3.922953 3.441797 2.129647 11 S 3.583955 3.583954 4.399660 5.021383 5.021384 12 O 4.324926 4.324929 4.753174 5.111907 5.111905 13 O 4.225932 4.225934 5.296317 6.095877 6.095876 14 C 1.343598 2.486195 3.780567 4.218146 3.674798 15 H 2.143018 2.772979 4.221833 4.920635 4.601906 16 H 2.137625 3.486992 4.664382 4.878714 4.045192 17 C 2.486195 1.343598 2.441711 3.674798 4.218146 18 H 3.486992 2.137625 2.703226 4.045192 4.878714 19 H 2.772979 2.143018 3.453708 4.601906 4.920635 6 7 8 9 10 6 C 0.000000 7 H 3.922953 0.000000 8 H 3.393718 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090232 5.013050 4.305512 2.493094 0.000000 11 S 4.399663 4.854771 5.862901 5.862903 4.854775 12 O 4.753171 5.180582 5.775199 5.775197 5.180577 13 O 5.296314 5.676289 7.002568 7.002566 5.676284 14 C 2.441711 4.658530 5.305087 4.573348 2.638074 15 H 3.453708 4.926075 6.004526 5.562254 3.719245 16 H 2.703226 5.614244 5.937790 4.766570 2.439274 17 C 3.780567 2.638075 4.573348 5.305087 4.658530 18 H 4.664382 2.439274 4.766570 5.937790 5.614244 19 H 4.221833 3.719245 5.562254 6.004525 4.926075 11 12 13 14 15 11 S 0.000000 12 O 1.404939 0.000000 13 O 1.406216 2.631657 0.000000 14 C 3.581551 4.576488 3.829945 0.000000 15 H 3.531162 4.751756 3.394727 1.081191 0.000000 16 H 4.145705 5.033441 4.357908 1.079983 1.799489 17 C 3.581551 4.576495 3.829952 2.940818 2.699920 18 H 4.145704 5.033450 4.357918 4.020741 3.722077 19 H 3.531164 4.751762 3.394735 2.699920 2.081255 16 17 18 19 16 H 0.000000 17 C 4.020741 0.000000 18 H 5.100622 1.079983 0.000000 19 H 3.722077 1.081191 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293660 0.5755867 0.5508674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328261576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178859924E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-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=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 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 -0.000108965 0.000003451 -0.000133031 2 6 -0.000108979 -0.000003452 -0.000133055 3 6 -0.000058151 0.000004949 -0.000061896 4 6 -0.000000604 -0.000003106 0.000000160 5 6 -0.000000610 0.000003106 0.000000148 6 6 -0.000058152 -0.000004949 -0.000061884 7 1 -0.000005037 0.000000529 -0.000005699 8 1 0.000005403 0.000000711 0.000002907 9 1 0.000005402 -0.000000711 0.000002909 10 1 -0.000005035 -0.000000529 -0.000005693 11 16 0.000307013 -0.000000014 0.000532684 12 8 0.000485557 0.000000012 0.000254777 13 8 -0.000077955 0.000000002 0.000058982 14 6 -0.000158781 -0.000004435 -0.000190177 15 1 -0.000017866 0.000000078 -0.000018925 16 1 -0.000013298 -0.000000310 -0.000016560 17 6 -0.000158776 0.000004439 -0.000190165 18 1 -0.000013305 0.000000311 -0.000016566 19 1 -0.000017861 -0.000000081 -0.000018915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532684 RMS 0.000124756 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 = 0.012375939 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94711 # 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 -0.917494 0.743981 -0.982053 2 6 0 -0.917495 -0.743982 -0.982054 3 6 0 -1.953522 -1.416389 -0.179002 4 6 0 -2.868876 -0.729153 0.530540 5 6 0 -2.868875 0.729153 0.530540 6 6 0 -1.953520 1.416389 -0.179001 7 1 0 -1.942996 -2.506513 -0.189968 8 1 0 -3.633546 -1.228978 1.123614 9 1 0 -3.633545 1.228978 1.123614 10 1 0 -1.942993 2.506513 -0.189966 11 16 0 2.095523 -0.000004 0.843650 12 8 0 1.915830 0.000006 2.237107 13 8 0 3.149882 0.000005 -0.086855 14 6 0 -0.022090 1.470360 -1.671875 15 1 0 0.760149 1.040411 -2.281974 16 1 0 -0.013942 2.550247 -1.682424 17 6 0 -0.022092 -1.470362 -1.671877 18 1 0 -0.013945 -2.550248 -1.682427 19 1 0 0.760148 -1.040412 -2.281975 --------------------------------------------------------------------- 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 2.832778 2.438170 1.346705 7 H 3.499252 2.187594 1.090230 2.129646 3.441791 8 H 3.962744 3.470733 2.134107 1.089165 2.184201 9 H 3.470733 3.962744 3.393708 2.184201 1.089165 10 H 2.187594 3.499252 3.922931 3.441791 2.129646 11 S 3.600692 3.600691 4.409844 5.027420 5.027421 12 O 4.352496 4.352499 4.776572 5.132003 5.132001 13 O 4.230654 4.230657 5.297112 6.094120 6.094118 14 C 1.343589 2.486145 3.780532 4.218137 3.674807 15 H 2.142930 2.772785 4.221654 4.920509 4.601840 16 H 2.137644 3.486957 4.664381 4.878762 4.045273 17 C 2.486145 1.343589 2.441723 3.674807 4.218137 18 H 3.486957 2.137644 2.703309 4.045273 4.878762 19 H 2.772785 2.142930 3.453673 4.601840 4.920509 6 7 8 9 10 6 C 0.000000 7 H 3.922931 0.000000 8 H 3.393708 2.493101 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090230 5.013026 4.305502 2.493101 0.000000 11 S 4.409845 4.864215 5.866088 5.866089 4.864217 12 O 4.776566 5.202294 5.791877 5.791873 5.202286 13 O 5.297108 5.677206 6.999323 6.999321 5.677200 14 C 2.441723 4.658482 5.305073 4.573362 2.638094 15 H 3.453673 4.925866 6.004391 5.562206 3.719265 16 H 2.703309 5.614223 5.937838 4.766669 2.439382 17 C 3.780532 2.638094 4.573361 5.305073 4.658482 18 H 4.664381 2.439382 4.766669 5.937838 5.614223 19 H 4.221654 3.719265 5.562206 6.004391 4.925866 11 12 13 14 15 11 S 0.000000 12 O 1.404995 0.000000 13 O 1.406241 2.631289 0.000000 14 C 3.601961 4.604087 3.838703 0.000000 15 H 3.554604 4.779135 3.407611 1.081191 0.000000 16 H 4.163493 5.058703 4.365702 1.079968 1.799522 17 C 3.601960 4.604093 3.838709 2.940722 2.699648 18 H 4.163492 5.058713 4.365712 4.020630 3.721761 19 H 3.554604 4.779139 3.407617 2.699648 2.080823 16 17 18 19 16 H 0.000000 17 C 4.020630 0.000000 18 H 5.100494 1.079968 0.000000 19 H 3.721761 1.081191 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232750 0.5735788 0.5481196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846566540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000464 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707589605E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101872 0.000003252 -0.000123626 2 6 -0.000101860 -0.000003253 -0.000123606 3 6 -0.000055471 0.000004650 -0.000058926 4 6 -0.000002625 -0.000002927 -0.000002738 5 6 -0.000002619 0.000002926 -0.000002726 6 6 -0.000055470 -0.000004651 -0.000058936 7 1 -0.000004793 0.000000497 -0.000005401 8 1 0.000004808 0.000000667 0.000002346 9 1 0.000004809 -0.000000666 0.000002344 10 1 -0.000004796 -0.000000497 -0.000005408 11 16 0.000291098 -0.000000020 0.000504676 12 8 0.000465981 0.000000006 0.000233240 13 8 -0.000084364 0.000000014 0.000054802 14 6 -0.000147479 -0.000004126 -0.000175362 15 1 -0.000016571 0.000000099 -0.000017373 16 1 -0.000012358 -0.000000289 -0.000015273 17 6 -0.000147490 0.000004123 -0.000175382 18 1 -0.000012351 0.000000289 -0.000015268 19 1 -0.000016577 -0.000000095 -0.000017384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504676 RMS 0.000117932 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 = 0.013656793 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19141 # 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 -0.922721 0.743968 -0.988328 2 6 0 -0.922722 -0.743968 -0.988329 3 6 0 -1.956289 -1.416380 -0.182109 4 6 0 -2.869278 -0.729153 0.530484 5 6 0 -2.869278 0.729153 0.530484 6 6 0 -1.956289 1.416379 -0.182110 7 1 0 -1.945946 -2.506501 -0.193312 8 1 0 -3.632065 -1.228971 1.125971 9 1 0 -3.632065 1.228972 1.125970 10 1 0 -1.945945 2.506501 -0.193312 11 16 0 2.100763 -0.000005 0.852979 12 8 0 1.933532 0.000006 2.248044 13 8 0 3.147599 0.000006 -0.086019 14 6 0 -0.029450 1.470315 -1.680926 15 1 0 0.751171 1.040204 -2.292981 16 1 0 -0.021339 2.550186 -1.691668 17 6 0 -0.029453 -1.470316 -1.680929 18 1 0 -0.021343 -2.550187 -1.691672 19 1 0 0.751167 -1.040205 -2.292985 --------------------------------------------------------------------- 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 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 H 3.499226 2.187592 1.090228 2.129645 3.441784 8 H 3.962738 3.470739 2.134109 1.089159 2.184193 9 H 3.470739 3.962738 3.393697 2.184193 1.089159 10 H 2.187592 3.499226 3.922910 3.441784 2.129645 11 S 3.617371 3.617370 4.420091 5.033584 5.033586 12 O 4.380156 4.380159 4.800260 5.152540 5.152538 13 O 4.234991 4.234994 5.297646 6.092172 6.092170 14 C 1.343579 2.486097 3.780498 4.218129 3.674816 15 H 2.142846 2.772599 4.221483 4.920389 4.601777 16 H 2.137662 3.486922 4.664380 4.878808 4.045352 17 C 2.486097 1.343579 2.441734 3.674816 4.218129 18 H 3.486922 2.137662 2.703389 4.045352 4.878809 19 H 2.772599 2.142846 3.453639 4.601777 4.920389 6 7 8 9 10 6 C 0.000000 7 H 3.922910 0.000000 8 H 3.393697 2.493108 0.000000 9 H 2.134109 4.305492 2.457943 0.000000 10 H 1.090228 5.013002 4.305492 2.493108 0.000000 11 S 4.420093 4.873716 5.869430 5.869432 4.873720 12 O 4.800256 5.224284 5.809071 5.809068 5.224278 13 O 5.297642 5.677877 6.995938 6.995936 5.677871 14 C 2.441734 4.658435 5.305059 4.573374 2.638111 15 H 3.453639 4.925664 6.004261 5.562160 3.719284 16 H 2.703389 5.614202 5.937883 4.766764 2.439485 17 C 3.780498 2.638111 4.573374 5.305059 4.658435 18 H 4.664380 2.439485 4.766764 5.937883 5.614202 19 H 4.221483 3.719284 5.562160 6.004261 4.925664 11 12 13 14 15 11 S 0.000000 12 O 1.405052 0.000000 13 O 1.406266 2.630933 0.000000 14 C 3.622199 4.631621 3.846970 0.000000 15 H 3.577779 4.806339 3.419877 1.081192 0.000000 16 H 4.181151 5.083922 4.373065 1.079955 1.799554 17 C 3.622200 4.631629 3.846978 2.940631 2.699387 18 H 4.181150 5.083933 4.373076 4.020524 3.721459 19 H 3.577782 4.806347 3.419886 2.699387 2.080409 16 17 18 19 16 H 0.000000 17 C 4.020524 0.000000 18 H 5.100372 1.079955 0.000000 19 H 3.721459 1.081192 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174068 0.5715503 0.5453931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400314516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204885901E-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=6.57D-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= 54 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 -0.000094849 0.000003045 -0.000114337 2 6 -0.000094862 -0.000003045 -0.000114360 3 6 -0.000052831 0.000004333 -0.000055996 4 6 -0.000004679 -0.000002733 -0.000005464 5 6 -0.000004685 0.000002733 -0.000005475 6 6 -0.000052831 -0.000004333 -0.000055983 7 1 -0.000004561 0.000000463 -0.000005121 8 1 0.000004205 0.000000619 0.000001810 9 1 0.000004205 -0.000000620 0.000001812 10 1 -0.000004559 -0.000000464 -0.000005114 11 16 0.000275690 -0.000000022 0.000476980 12 8 0.000446433 0.000000015 0.000211704 13 8 -0.000090626 0.000000007 0.000051075 14 6 -0.000136324 -0.000003797 -0.000160888 15 1 -0.000015291 0.000000105 -0.000015886 16 1 -0.000011412 -0.000000267 -0.000014001 17 6 -0.000136321 0.000003801 -0.000160877 18 1 -0.000011418 0.000000267 -0.000014005 19 1 -0.000015285 -0.000000109 -0.000015876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476980 RMS 0.000111241 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 = 0.015170309 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43571 # 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 -0.927900 0.743954 -0.994501 2 6 0 -0.927901 -0.743955 -0.994502 3 6 0 -1.959100 -1.416370 -0.185254 4 6 0 -2.869809 -0.729152 0.530263 5 6 0 -2.869808 0.729152 0.530263 6 6 0 -1.959099 1.416370 -0.185252 7 1 0 -1.948937 -2.506489 -0.196687 8 1 0 -3.630785 -1.228965 1.128056 9 1 0 -3.630784 1.228965 1.128057 10 1 0 -1.948935 2.506488 -0.196685 11 16 0 2.105992 -0.000005 0.862328 12 8 0 1.951571 0.000007 2.258924 13 8 0 3.144982 0.000006 -0.085381 14 6 0 -0.036684 1.470272 -1.689756 15 1 0 0.742382 1.040005 -2.303684 16 1 0 -0.028607 2.550127 -1.700680 17 6 0 -0.036686 -1.470273 -1.689758 18 1 0 -0.028610 -2.550129 -1.700683 19 1 0 0.742380 -1.040006 -2.303686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 H 3.499201 2.187590 1.090226 2.129645 3.441777 8 H 3.962732 3.470745 2.134111 1.089153 2.184184 9 H 3.470745 3.962732 3.393686 2.184184 1.089153 10 H 2.187590 3.499201 3.922888 3.441777 2.129645 11 S 3.633977 3.633977 4.430406 5.039893 5.039894 12 O 4.407900 4.407904 4.824260 5.173553 5.173550 13 O 4.238906 4.238909 5.297901 6.090024 6.090022 14 C 1.343571 2.486050 3.780465 4.218121 3.674825 15 H 2.142766 2.772420 4.221319 4.920273 4.601717 16 H 2.137681 3.486889 4.664378 4.878853 4.045428 17 C 2.486050 1.343571 2.441745 3.674825 4.218121 18 H 3.486889 2.137681 2.703466 4.045428 4.878853 19 H 2.772420 2.142766 3.453607 4.601717 4.920273 6 7 8 9 10 6 C 0.000000 7 H 3.922888 0.000000 8 H 3.393686 2.493115 0.000000 9 H 2.134111 4.305481 2.457930 0.000000 10 H 1.090226 5.012977 4.305481 2.493115 0.000000 11 S 4.430408 4.883280 5.872952 5.872954 4.883283 12 O 4.824254 5.246572 5.826829 5.826825 5.246562 13 O 5.297896 5.678285 6.992412 6.992409 5.678277 14 C 2.441745 4.658389 5.305045 4.573385 2.638126 15 H 3.453607 4.925470 6.004136 5.562116 3.719302 16 H 2.703466 5.614181 5.937927 4.766855 2.439583 17 C 3.780465 2.638126 4.573385 5.305045 4.658389 18 H 4.664378 2.439583 4.766854 5.937927 5.614181 19 H 4.221319 3.719301 5.562116 6.004136 4.925470 11 12 13 14 15 11 S 0.000000 12 O 1.405107 0.000000 13 O 1.406291 2.630589 0.000000 14 C 3.642240 4.659068 3.854698 0.000000 15 H 3.600651 4.833335 3.431465 1.081194 0.000000 16 H 4.198655 5.109079 4.379952 1.079941 1.799585 17 C 3.642239 4.659076 3.854706 2.940544 2.699138 18 H 4.198653 5.109091 4.379963 4.020423 3.721169 19 H 3.600651 4.833341 3.431472 2.699138 2.080011 16 17 18 19 16 H 0.000000 17 C 4.020423 0.000000 18 H 5.100256 1.079941 0.000000 19 H 3.721169 1.081194 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117714 0.5695008 0.5426891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991549116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671397959E-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=6.58D-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= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 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 -0.000088001 0.000002814 -0.000105277 2 6 -0.000087991 -0.000002815 -0.000105260 3 6 -0.000050248 0.000003991 -0.000053093 4 6 -0.000006781 -0.000002512 -0.000008051 5 6 -0.000006775 0.000002511 -0.000008039 6 6 -0.000050246 -0.000003992 -0.000053100 7 1 -0.000004328 0.000000429 -0.000004829 8 1 0.000003595 0.000000568 0.000001313 9 1 0.000003595 -0.000000568 0.000001311 10 1 -0.000004330 -0.000000429 -0.000004835 11 16 0.000260879 -0.000000022 0.000449683 12 8 0.000426973 0.000000009 0.000190204 13 8 -0.000096706 0.000000014 0.000047862 14 6 -0.000125313 -0.000003462 -0.000146739 15 1 -0.000014004 0.000000115 -0.000014422 16 1 -0.000010496 -0.000000243 -0.000012770 17 6 -0.000125323 0.000003459 -0.000146757 18 1 -0.000010491 0.000000243 -0.000012768 19 1 -0.000014010 -0.000000111 -0.000014432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449683 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958429 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68000 # 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 -0.933022 0.743941 -1.000560 2 6 0 -0.933023 -0.743942 -1.000560 3 6 0 -1.961959 -1.416361 -0.188433 4 6 0 -2.870485 -0.729151 0.529864 5 6 0 -2.870484 0.729151 0.529863 6 6 0 -1.961959 1.416360 -0.188434 7 1 0 -1.951971 -2.506477 -0.200090 8 1 0 -3.629730 -1.228958 1.129846 9 1 0 -3.629730 1.228958 1.129845 10 1 0 -1.951970 2.506476 -0.200090 11 16 0 2.111209 -0.000006 0.871692 12 8 0 1.969970 0.000007 2.269738 13 8 0 3.142007 0.000007 -0.084957 14 6 0 -0.043771 1.470231 -1.698339 15 1 0 0.733814 1.039814 -2.314041 16 1 0 -0.035725 2.550072 -1.709435 17 6 0 -0.043774 -1.470232 -1.698343 18 1 0 -0.035730 -2.550073 -1.709440 19 1 0 0.733810 -1.039816 -2.314046 --------------------------------------------------------------------- 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 2.875058 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 H 3.499175 2.187587 1.090224 2.129645 3.441770 8 H 3.962726 3.470750 2.134114 1.089147 2.184176 9 H 3.470750 3.962726 3.393675 2.184176 1.089147 10 H 2.187587 3.499175 3.922867 3.441770 2.129645 11 S 3.650497 3.650496 4.440792 5.046362 5.046364 12 O 4.435723 4.435727 4.848585 5.195078 5.195076 13 O 4.242361 4.242365 5.297856 6.087671 6.087669 14 C 1.343563 2.486006 3.780433 4.218113 3.674833 15 H 2.142689 2.772249 4.221161 4.920163 4.601660 16 H 2.137698 3.486857 4.664377 4.878895 4.045500 17 C 2.486006 1.343563 2.441754 3.674833 4.218113 18 H 3.486857 2.137698 2.703539 4.045500 4.878895 19 H 2.772249 2.142689 3.453576 4.601660 4.920163 6 7 8 9 10 6 C 0.000000 7 H 3.922867 0.000000 8 H 3.393675 2.493122 0.000000 9 H 2.134114 4.305471 2.457916 0.000000 10 H 1.090224 5.012953 4.305471 2.493122 0.000000 11 S 4.440795 4.892908 5.876679 5.876682 4.892913 12 O 4.848580 5.269168 5.845199 5.845196 5.269160 13 O 5.297852 5.678409 6.988743 6.988741 5.678402 14 C 2.441754 4.658345 5.305031 4.573396 2.638139 15 H 3.453576 4.925283 6.004016 5.562073 3.719318 16 H 2.703539 5.614161 5.937968 4.766941 2.439676 17 C 3.780433 2.638140 4.573396 5.305031 4.658345 18 H 4.664377 2.439676 4.766941 5.937968 5.614161 19 H 4.221161 3.719318 5.562073 6.004016 4.925283 11 12 13 14 15 11 S 0.000000 12 O 1.405162 0.000000 13 O 1.406315 2.630259 0.000000 14 C 3.662048 4.686400 3.861832 0.000000 15 H 3.623167 4.860073 3.442297 1.081197 0.000000 16 H 4.215975 5.134147 4.386314 1.079928 1.799616 17 C 3.662048 4.686409 3.861841 2.940463 2.698900 18 H 4.215974 5.134160 4.386327 4.020327 3.720892 19 H 3.623170 4.860082 3.442307 2.698900 2.079630 16 17 18 19 16 H 0.000000 17 C 4.020327 0.000000 18 H 5.100145 1.079928 0.000000 19 H 3.720891 1.081197 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063802 0.5674299 0.5400089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622604155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107894874E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-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 -0.000081279 0.000002569 -0.000096397 2 6 -0.000081284 -0.000002570 -0.000096410 3 6 -0.000047733 0.000003630 -0.000050226 4 6 -0.000008902 -0.000002284 -0.000010466 5 6 -0.000008907 0.000002284 -0.000010475 6 6 -0.000047738 -0.000003630 -0.000050223 7 1 -0.000004113 0.000000390 -0.000004562 8 1 0.000002977 0.000000514 0.000000841 9 1 0.000002977 -0.000000514 0.000000842 10 1 -0.000004112 -0.000000391 -0.000004559 11 16 0.000246741 -0.000000027 0.000422861 12 8 0.000407670 0.000000016 0.000168772 13 8 -0.000102576 0.000000011 0.000045226 14 6 -0.000114529 -0.000003112 -0.000133018 15 1 -0.000012739 0.000000110 -0.000013024 16 1 -0.000009589 -0.000000219 -0.000011572 17 6 -0.000114533 0.000003116 -0.000133018 18 1 -0.000009594 0.000000219 -0.000011574 19 1 -0.000012738 -0.000000113 -0.000013019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 RMS 0.000098375 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 = 0.019079869 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92430 # 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 0.743928 -1.006489 2 6 0 -0.938080 -0.743929 -1.006490 3 6 0 -1.964874 -1.416351 -0.191653 4 6 0 -2.871327 -0.729150 0.529269 5 6 0 -2.871327 0.729149 0.529269 6 6 0 -1.964873 1.416351 -0.191652 7 1 0 -1.955057 -2.506464 -0.203525 8 1 0 -3.628935 -1.228951 1.131311 9 1 0 -3.628934 1.228952 1.131311 10 1 0 -1.955055 2.506464 -0.203524 11 16 0 2.116414 -0.000007 0.881065 12 8 0 1.988750 0.000008 2.280469 13 8 0 3.138648 0.000007 -0.084765 14 6 0 -0.050692 1.470193 -1.706649 15 1 0 0.725497 1.039632 -2.324015 16 1 0 -0.042676 2.550019 -1.717907 17 6 0 -0.050696 -1.470194 -1.706652 18 1 0 -0.042680 -2.550021 -1.717912 19 1 0 0.725494 -1.039634 -2.324019 --------------------------------------------------------------------- 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 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 H 3.499149 2.187584 1.090222 2.129644 3.441763 8 H 3.962720 3.470755 2.134115 1.089140 2.184167 9 H 3.470755 3.962720 3.393664 2.184167 1.089140 10 H 2.187584 3.499149 3.922845 3.441763 2.129644 11 S 3.666910 3.666909 4.451255 5.053016 5.053017 12 O 4.463613 4.463617 4.873254 5.217156 5.217153 13 O 4.245315 4.245319 5.297494 6.085105 6.085103 14 C 1.343555 2.485963 3.780402 4.218105 3.674840 15 H 2.142616 2.772085 4.221010 4.920057 4.601605 16 H 2.137716 3.486827 4.664375 4.878936 4.045570 17 C 2.485963 1.343555 2.441762 3.674840 4.218105 18 H 3.486827 2.137716 2.703610 4.045570 4.878936 19 H 2.772085 2.142616 3.453547 4.601605 4.920057 6 7 8 9 10 6 C 0.000000 7 H 3.922845 0.000000 8 H 3.393664 2.493129 0.000000 9 H 2.134115 4.305460 2.457903 0.000000 10 H 1.090222 5.012928 4.305460 2.493129 0.000000 11 S 4.451258 4.902605 5.880643 5.880645 4.902611 12 O 4.873248 5.292092 5.864238 5.864234 5.292083 13 O 5.297489 5.678233 6.984938 6.984935 5.678225 14 C 2.441762 4.658303 5.305018 4.573405 2.638151 15 H 3.453547 4.925104 6.003901 5.562032 3.719333 16 H 2.703610 5.614141 5.938006 4.767024 2.439764 17 C 3.780402 2.638151 4.573405 5.305018 4.658303 18 H 4.664375 2.439764 4.767024 5.938006 5.614141 19 H 4.221010 3.719333 5.562032 6.003901 4.925104 11 12 13 14 15 11 S 0.000000 12 O 1.405215 0.000000 13 O 1.406339 2.629943 0.000000 14 C 3.681589 4.713584 3.868313 0.000000 15 H 3.645276 4.886502 3.452298 1.081200 0.000000 16 H 4.233079 5.159095 4.392100 1.079915 1.799646 17 C 3.681589 4.713594 3.868323 2.940386 2.698674 18 H 4.233077 5.159109 4.392114 4.020237 3.720627 19 H 3.645278 4.886511 3.452308 2.698674 2.079266 16 17 18 19 16 H 0.000000 17 C 4.020237 0.000000 18 H 5.100040 1.079915 0.000000 19 H 3.720627 1.081200 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012470 0.5653372 0.5373540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296155750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000440 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515261801E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 -0.000074758 0.000002307 -0.000087781 2 6 -0.000074758 -0.000002307 -0.000087780 3 6 -0.000045324 0.000003248 -0.000047444 4 6 -0.000011052 -0.000002044 -0.000012723 5 6 -0.000011049 0.000002043 -0.000012720 6 6 -0.000045322 -0.000003248 -0.000047445 7 1 -0.000003897 0.000000352 -0.000004283 8 1 0.000002358 0.000000456 0.000000412 9 1 0.000002358 -0.000000456 0.000000412 10 1 -0.000003897 -0.000000352 -0.000004284 11 16 0.000233357 -0.000000029 0.000396599 12 8 0.000388577 0.000000018 0.000147425 13 8 -0.000108205 0.000000012 0.000043233 14 6 -0.000103996 -0.000002758 -0.000119727 15 1 -0.000011486 0.000000110 -0.000011669 16 1 -0.000008710 -0.000000194 -0.000010409 17 6 -0.000104001 0.000002756 -0.000119734 18 1 -0.000008709 0.000000194 -0.000010410 19 1 -0.000011487 -0.000000108 -0.000011672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396599 RMS 0.000092258 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 = 0.021601734 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16859 # 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 -0.943063 0.743915 -1.012273 2 6 0 -0.943064 -0.743916 -1.012274 3 6 0 -1.967852 -1.416341 -0.194911 4 6 0 -2.872358 -0.729148 0.528462 5 6 0 -2.872357 0.729148 0.528462 6 6 0 -1.967851 1.416341 -0.194911 7 1 0 -1.958200 -2.506452 -0.206992 8 1 0 -3.628432 -1.228944 1.132421 9 1 0 -3.628432 1.228945 1.132421 10 1 0 -1.958198 2.506451 -0.206992 11 16 0 2.121605 -0.000007 0.890440 12 8 0 2.007932 0.000009 2.291102 13 8 0 3.134878 0.000008 -0.084822 14 6 0 -0.057424 1.470157 -1.714652 15 1 0 0.717468 1.039458 -2.333557 16 1 0 -0.049433 2.549970 -1.726064 17 6 0 -0.057428 -1.470158 -1.714655 18 1 0 -0.049439 -2.549971 -1.726069 19 1 0 0.717464 -1.039460 -2.333562 --------------------------------------------------------------------- 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 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 S 3.683195 3.683194 4.461799 5.059875 5.059877 12 O 4.491554 4.491558 4.898282 5.239828 5.239825 13 O 4.247725 4.247729 5.296793 6.082324 6.082322 14 C 1.343547 2.485923 3.780373 4.218098 3.674847 15 H 2.142546 2.771927 4.220865 4.919957 4.601553 16 H 2.137734 3.486797 4.664374 4.878975 4.045637 17 C 2.485923 1.343547 2.441770 3.674847 4.218098 18 H 3.486797 2.137734 2.703677 4.045637 4.878976 19 H 2.771927 2.142546 3.453519 4.601553 4.919956 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 S 4.461803 4.912375 5.884876 5.884879 4.912381 12 O 4.898276 5.315357 5.884001 5.883997 5.315347 13 O 5.296788 5.677738 6.981000 6.980997 5.677730 14 C 2.441770 4.658262 5.305004 4.573412 2.638160 15 H 3.453519 4.924932 6.003791 5.561992 3.719347 16 H 2.703677 5.614122 5.938043 4.767103 2.439848 17 C 3.780373 2.638160 4.573412 5.305004 4.658262 18 H 4.664374 2.439848 4.767103 5.938043 5.614122 19 H 4.220865 3.719347 5.561992 6.003791 4.924932 11 12 13 14 15 11 S 0.000000 12 O 1.405267 0.000000 13 O 1.406363 2.629642 0.000000 14 C 3.700818 4.740579 3.874078 0.000000 15 H 3.666912 4.912557 3.461378 1.081205 0.000000 16 H 4.249927 5.183886 4.397252 1.079903 1.799676 17 C 3.700817 4.740590 3.874089 2.940315 2.698458 18 H 4.249925 5.183902 4.397267 4.020152 3.720375 19 H 3.666914 4.912567 3.461389 2.698458 2.078918 16 17 18 19 16 H 0.000000 17 C 4.020152 0.000000 18 H 5.099941 1.079903 0.000000 19 H 3.720375 1.081205 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963873 0.5632222 0.5347260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015261891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894494198E-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=6.61D-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= 56 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 -0.000068450 0.000002023 -0.000079432 2 6 -0.000068452 -0.000002023 -0.000079437 3 6 -0.000043006 0.000002847 -0.000044719 4 6 -0.000013214 -0.000001788 -0.000014811 5 6 -0.000013215 0.000001787 -0.000014813 6 6 -0.000043004 -0.000002847 -0.000044716 7 1 -0.000003693 0.000000311 -0.000004017 8 1 0.000001739 0.000000396 0.000000014 9 1 0.000001739 -0.000000396 0.000000015 10 1 -0.000003693 -0.000000311 -0.000004017 11 16 0.000220803 -0.000000031 0.000370969 12 8 0.000369751 0.000000019 0.000126195 13 8 -0.000113573 0.000000013 0.000041929 14 6 -0.000093751 -0.000002392 -0.000106913 15 1 -0.000010256 0.000000100 -0.000010374 16 1 -0.000007855 -0.000000168 -0.000009292 17 6 -0.000093755 0.000002393 -0.000106916 18 1 -0.000007857 0.000000168 -0.000009292 19 1 -0.000010256 -0.000000101 -0.000010373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370969 RMS 0.000086391 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 = 0.024599595 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41288 # 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 -14.41288 2 -0.01735 -14.16859 3 -0.01731 -13.92430 4 -0.01727 -13.68000 5 -0.01722 -13.43571 6 -0.01717 -13.19141 7 -0.01712 -12.94711 8 -0.01706 -12.70281 9 -0.01700 -12.45851 10 -0.01694 -12.21421 11 -0.01688 -11.96990 12 -0.01681 -11.72560 13 -0.01673 -11.48130 14 -0.01666 -11.23699 15 -0.01658 -10.99269 16 -0.01650 -10.74838 17 -0.01641 -10.50408 18 -0.01632 -10.25977 19 -0.01623 -10.01547 20 -0.01614 -9.77117 21 -0.01604 -9.52686 22 -0.01593 -9.28256 23 -0.01583 -9.03825 24 -0.01572 -8.79395 25 -0.01560 -8.54964 26 -0.01549 -8.30534 27 -0.01536 -8.06103 28 -0.01523 -7.81673 29 -0.01510 -7.57243 30 -0.01495 -7.32813 31 -0.01480 -7.08383 32 -0.01464 -6.83952 33 -0.01447 -6.59522 34 -0.01429 -6.35092 35 -0.01409 -6.10661 36 -0.01388 -5.86231 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12941 40 -0.01286 -4.88512 41 -0.01255 -4.64084 42 -0.01221 -4.39656 43 -0.01184 -4.15230 44 -0.01143 -3.90804 45 -0.01098 -3.66379 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19838 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08267 5.12780 82 -0.08414 5.37178 83 -0.08540 5.61583 84 -0.08648 5.85987 85 -0.08740 6.10385 86 -0.08822 6.34780 87 -0.08895 6.59177 88 -0.08963 6.83582 89 -0.09026 7.07996 90 -0.09087 7.32416 91 -0.09145 7.56842 92 -0.09202 7.81269 93 -0.09257 8.05698 94 -0.09310 8.30128 95 -0.09362 8.54558 96 -0.09413 8.78988 97 -0.09462 9.03418 98 -0.09510 9.27848 99 -0.09556 9.52279 100 -0.09601 9.76709 101 -0.09645 10.01139 102 -0.09687 10.25570 103 -0.09728 10.50000 104 -0.09768 10.74430 105 -0.09807 10.98861 106 -0.09845 11.23291 107 -0.09881 11.47721 108 -0.09916 11.72152 109 -0.09950 11.96582 110 -0.09983 12.21013 111 -0.10014 12.45443 112 -0.10045 12.69873 113 -0.10075 12.94304 114 -0.10103 13.18734 115 -0.10130 13.43165 116 -0.10157 13.67595 117 -0.10182 13.92025 118 -0.10207 14.16456 119 -0.10230 14.40886 120 -0.10252 14.65317 121 -0.10274 14.89747 122 -0.10295 15.14177 123 -0.10314 15.38608 124 -0.10333 15.63038 125 -0.10351 15.87468 126 -0.10369 16.11899 127 -0.10385 16.36329 128 -0.10400 16.60759 129 -0.10415 16.85190 130 -0.10429 17.09620 131 -0.10442 17.34050 132 -0.10455 17.58481 133 -0.10467 17.82911 134 -0.10478 18.07342 135 -0.10488 18.31772 136 -0.10498 18.56202 137 -0.10507 18.80633 138 -0.10515 19.05063 139 -0.10523 19.29494 140 -0.10529 19.53924 141 -0.10536 19.78355 142 -0.10541 20.02785 143 -0.10547 20.27216 144 -0.10551 20.51647 145 -0.10555 20.76078 -------------------------------------------------------------------------- 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 -0.943063 0.743915 -1.012273 2 6 0 -0.943064 -0.743916 -1.012274 3 6 0 -1.967852 -1.416341 -0.194911 4 6 0 -2.872358 -0.729148 0.528462 5 6 0 -2.872357 0.729148 0.528462 6 6 0 -1.967851 1.416341 -0.194911 7 1 0 -1.958200 -2.506452 -0.206992 8 1 0 -3.628432 -1.228944 1.132421 9 1 0 -3.628432 1.228945 1.132421 10 1 0 -1.958198 2.506451 -0.206992 11 16 0 2.121605 -0.000007 0.890440 12 8 0 2.007932 0.000009 2.291102 13 8 0 3.134878 0.000008 -0.084822 14 6 0 -0.057424 1.470157 -1.714652 15 1 0 0.717468 1.039458 -2.333557 16 1 0 -0.049433 2.549970 -1.726064 17 6 0 -0.057428 -1.470158 -1.714655 18 1 0 -0.049439 -2.549971 -1.726069 19 1 0 0.717464 -1.039460 -2.333562 --------------------------------------------------------------------- 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 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 S 3.683195 3.683194 4.461799 5.059875 5.059877 12 O 4.491554 4.491558 4.898282 5.239828 5.239825 13 O 4.247725 4.247729 5.296793 6.082324 6.082322 14 C 1.343547 2.485923 3.780373 4.218098 3.674847 15 H 2.142546 2.771927 4.220865 4.919957 4.601553 16 H 2.137734 3.486797 4.664374 4.878975 4.045637 17 C 2.485923 1.343547 2.441770 3.674847 4.218098 18 H 3.486797 2.137734 2.703677 4.045637 4.878976 19 H 2.771927 2.142546 3.453519 4.601553 4.919956 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 S 4.461803 4.912375 5.884876 5.884879 4.912381 12 O 4.898276 5.315357 5.884001 5.883997 5.315347 13 O 5.296788 5.677738 6.981000 6.980997 5.677730 14 C 2.441770 4.658262 5.305004 4.573412 2.638160 15 H 3.453519 4.924932 6.003791 5.561992 3.719347 16 H 2.703677 5.614122 5.938043 4.767103 2.439848 17 C 3.780373 2.638160 4.573412 5.305004 4.658262 18 H 4.664374 2.439848 4.767103 5.938043 5.614122 19 H 4.220865 3.719347 5.561992 6.003791 4.924932 11 12 13 14 15 11 S 0.000000 12 O 1.405267 0.000000 13 O 1.406363 2.629642 0.000000 14 C 3.700818 4.740579 3.874078 0.000000 15 H 3.666912 4.912557 3.461378 1.081205 0.000000 16 H 4.249927 5.183886 4.397252 1.079903 1.799676 17 C 3.700817 4.740590 3.874089 2.940315 2.698458 18 H 4.249925 5.183902 4.397267 4.020152 3.720375 19 H 3.666914 4.912567 3.461389 2.698458 2.078918 16 17 18 19 16 H 0.000000 17 C 4.020152 0.000000 18 H 5.099941 1.079903 0.000000 19 H 3.720375 1.081205 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963873 0.5632222 0.5347260 ********************************************************************** 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 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847566 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576386 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.369079 15 H 0.163994 16 H 0.158428 17 C -0.369079 18 H 0.158428 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.046656 17 C -0.046657 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.369079 15 H 0.163994 16 H 0.158428 17 C -0.369079 18 H 0.158428 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.046656 17 C -0.046657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015261891D+02 E-N=-5.697957716316D+02 KE=-3.403485712302D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 -51.868 0.000 77.915 This type of calculation cannot be archived. ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 7 minutes 39.8 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Jan 28 17:46:06 2018.